Thermodynamic Properties

Large-Scale Calculations of Gas Phase
Thermochemistry: Enthalpy of Formation, Standard
Entropy and Heat Capacity-Supporting Information
Mohammad M. Ghahremanpour,† Paul J. van Maaren,† Jonas C. Ditz,† Roland
Lindh,‡ and David van der Spoel∗,†
Uppsala Centre for Computational Chemistry, Science for Life Laboratory, Department of Cell
and Molecular Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden,
and Uppsala Centre for Computational Chemistry, Department of Chemistry at Ångström,
Uppsala University, Box 538, SE-75121 Uppsala, Sweden
E-mail: david.vanderspoel@icm.uu.se
∗
To whom correspondence should be addressed
† Uppsala Centre for Computational Chemistry, Science for Life Laboratory, Department of Cell and Molecular
Biology, Uppsala University, Husargatan 3, Box 596, SE-75124 Uppsala, Sweden
‡ Uppsala Centre for Computational Chemistry, Department of Chemistry at Ångström, Uppsala University, Box
538, SE-75121 Uppsala, Sweden
1
Contents
List of Tables
S1 Heat capacity at constant volume CV (J/mol K) derived from experimental heat

capacity at constant pressure CP and the isentropic expansion factor γ , CV (1), or
from CP and the temperature derivative B’(T) of the second virial coefficient B(T)
in the gas phase at 298.15K, CV (2). . . . . . . . . . . . . . . . . . . . . . . . . . 6
S2 Suspected experimental errors including some difficult cases for standard thermo-
chemistry tools. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 102
S3 Statistics of a linear fit of calculated to the experimental Standard Entropy (S0 ) val-
ues according to y = ax. Uncertainties in the calculation results are used as weights
in the fit. Number of quantum calculations Nqn and the number of experimental
data points Nexp . Root mean square deviation (RMSD, J/mol K) from experimen-
tal values, average relative deviation in % and the coefficient of determiniation R2
are given. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125

S4 Standard Entropy (J/mol K) from experiment and calculations in the gas phase.
Outliers (exceeding a relative tolerance of 10%) are printed in bold blue, those
exceeding a relative tolerance of 20% in italic red. Experimental problem cases
are also marked in italic red. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127

S5 Statistics of a linear fit of calculated to the experimental Standard Entropy, cor-
rected (S0 corr ) values according to y = ax. Uncertainties in the calculation results
are used as weights in the fit. Number of quantum calculations Nqn and the number
of experimental data points Nexp . Root mean square deviation (RMSD, J/mol K)
from experimental values, average relative deviation in % and the coefficient of
determiniation R2 are given. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 245
2
S6 Standard Entropy, corrected (J/mol K) from experiment and calculations in the gas
phase. Outliers (exceeding a relative tolerance of 10%) are printed in bold blue,
those exceeding a relative tolerance of 20% in italic red. Experimental problem
cases are also marked in italic red. . . . . . . . . . . . . . . . . . . . . . . . . . . 247
S7 Statistics of a linear fit of calculated to the experimental Heat capacity at constant

volume (CV ) values according to y = ax. Uncertainties in the calculation results
are used as weights in the fit. Number of quantum calculations Nqn and the number
of experimental data points Nexp . Root mean square deviation (RMSD, J/mol K)

S8 Heat capacity at constant volume (J/mol K) from experiment and calculations in
the gas phase. Outliers (exceeding a relative tolerance of 10%) are printed in bold
blue, those exceeding a relative tolerance of 20% in italic red. Experimental prob-
lem cases are also marked in italic red. . . . . . . . . . . . . . . . . . . . . . . . . 320

S9 Statistics of a linear fit of calculated to the experimental Enthalpy of formation
(∆ f H0 ) values according to y = ax. Uncertainties in the calculation results are
used as weights in the fit. Number of quantum calculations Nqn and the number
of experimental data points Nexp . Root mean square deviation (RMSD, kJ/mol)
S10 Enthalpy of formation (kJ/mol) from experiment and calculations in the gas phase.
Outliers (exceeding an absolute tolerance of 10 kJ/mol) are printed in bold blue,
those exceeding an absolute tolerance of 20 kJ/mol in italic red. Experimental

problem cases are also marked in italic red. . . . . . . . . . . . . . . . . . . . . . 440
S11 Compounds from the G3/05 test set, 1 experimental enthalpy of formation and
those calculated in this work. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 559
3
Methods
Enthalpy of formation
The enthalpy of formation ∆ f H(M, T ) is computed in a number of steps. 2 For a given method (e.g.
G2) the enthalpy of formation at T K is given by
N
∆ f H(M, T ) = ∆ f H(M, 0) + ∆∆HQM (M, T ) − ∑ [∆∆HExp(x, T )] (S1)
x=1
where ∆ f H(M, 0) is the enthalpy of formation at 0K, ∆∆HQM (M, T ) corresponds to the energy
needed to increase the temperature from 0K to T for molecule M, which can be calulated by
Hcorr − ZPC, where Hcorr is the Thermal Correction to Enthalpy of the molecule and ZPC is the
zero-point correction term. ∆∆HExp (x, T ) represents the amount of energy needed to increase the
temperature from 0K to T for atom x in molecule M. The enthalpy of formation at 0K is given by
N
∆ f H(M, 0K) = E0,QM (M) + ∑ [∆ f HExp (x, 0) − E0,QM (x)] (S2)
x=1
where ∑N
x=1 ∆ f HExp (x, 0) is the enthalpy of formation of atom x at 0K, N is the number of atoms
in the molecule, and E0 is the total electronic energy. This methodology is implemented in the
obthermo tool of the OpenBabel software. 3 The obthermo tool takes a (compressed) log file
produced by the Gaussian software. 4 Without options it produces help text:
% obthermo
Usage: obthermo [options] <filename>
options: description:
--symm N override symmetry number used in input file
4
--nrot N number of rotatable bonds for conformational entropy
--dbdt x temperature derivative of second virial coefficient for cp cal
--kj output kJ/mol related units (default kcal/mol)
and for a realistic example for decane it produces:
% obthermo --kj --nrot 8 decane-g4.log

obthermo - extract thermochemistry data from quantum chemistry logfiles
Number of rotatable bonds: 8
Please supply --dbdt option to get reliable heat capacity at constant pressu
Point group according to OpenBabel: C2h

Found symmetry number 2 in input file.
Applyied conformational correction to free energy of -5.20729 kcal/mol
DeltaHform(0K) -188.532 kJ/mol
Temperature 298.15 K
DeltaHform(T) -253.229 kJ/mol
DeltaGform(T) 23.9743 kJ/mol
DeltaSform(T) -929.745 J/mol K
cv(T) 204.744 J/mol K
cp(T) 213.059 J/mol K

Strans(T) 170.569 J/mol K
Srot(T) 123.022 J/mol K
Svib(T) 198.468 J/mol K
Sconf 73.075 J/mol K

S0(T) 565.135 J/mol K
The experimental atomization data used in the program is from the JANAF tables 5 excepts for
elements As, 6 Ge 7 and Se. 8
5
Table S1: Heat capacity at constant volume CV (J/mol K) derived from experimental heat capacity at constant pressure CP and
the isentropic expansion factor γ , CV (1), or from CP and the temperature derivative B’(T) of the second virial coefficient B(T) in
the gas phase at 298.15K, CV (2).
Molecule Formula CAS CV (1) CV (2) CP γ B(T) B’(T)
trichloroalumane AlCl3 7446-70-0 64(1) 72 9 1.131 10
trifluoroalumane AlF3 7784-18-1 54(1) 63 11 1.154 10
trichloroarsane AsCl3 7784-34-1 67(0) 76(0) 11 1.125 10
trifluoroarsane AsF3 7784-35-2 57(1) 66 11 1.154 10
oxo-oxoboranyloxy-borane B2 O3 1303-86-2 59(1) 67 11 1.142 10
boron nitride BN 10043-11-5 21(0) 30 11 1.393 10
tribromoborane BBr3 10294-33-4 60(0) 68(0) 11 1.140 10 -2.000 9 0.0000 9

6
trichloroborane BCl3 10294-34-5 54(0) 63(0) 11 1.154 10 -0.800 9 0.0000 9
trifluoroborane BF3 372-85-0 42(1) 50 9 1.197 10 -0.100 9 0.0000 9
triiodoborane BI3 5967-38-4 62(1) 71 11 1.133 10
bromine chloride BrCl 13863-41-7 27(1) 35 11 1.312 10
bromine fluoride BrF 13863-59-7 25(1) 33 11 1.337 10
molecular bromine Br2 23724-81-4 28(0) 36(0) 11 1.300 10 -0.700 9 0.0000 9
bromine pentafluoride BrF5 7789-30-2 92(2) 100 11 1.089 10
calcium chloride CaCl2 10043-52-4 51(1) 59 9 1.163 10
calcium fluoride CaF2 7789-75-5 43(1) 51 9 1.194 10
calcium oxide CaO 1305-78-8 24(0) 32 9 1.344 10

chlorine fluoride ClF 7790-89-8 24(0) 32 11 1.350 10
molecular chlorine Cl2 7782-50-5 26(0) 34(0) 11 1.324 10
N-oxonitramide N2 O3 10544-73-7 60(4) 69(5) 11 1.145 10
molecular fluorine F2 7782-41-4 23(0) 23(1) 31 11 1.362 10 -0.010 9 0.0002 9
oxogermanium GeO 20619-16-3 23(0) 31 11 1.370 10
sulfanylidenegermanium GeS 12025-32-0 25(1) 34 11 1.327 10
iodine bromide IBr 7789-33-5 28(1) 36 11 1.295 10
iodine chloride ICl 7790-99-0 27(1) 36 11 1.305 10
iodine fluoride IF 13873-84-2 25(1) 33 11 1.329 10
molecular iodine I2 7553-56-2 29(1) 37 11 1.291 10

7
iodine pentafluoride IF5 7783-66-6 91(2) 99 11 1.088 10
lithium iodide LiI 10377-51-2 26(1) 35 9 1.317 10
magnesium oxide MgO 1309-48-4 23(0) 31 9 1.348 10
nitric oxide NO 10102-43-9 23(3) 24(4) 32(4) 11 1.386 10 -0.018 9 0.0002 9
nitrogen dioxide NO2 10102-44-0 29(0) 37(0) 11 1.290 10
molecular nitrogen N2 7727-37-9 21(0) 29 11 1.400 10
azanylidynephosphane NP 17739-47-8 28(1) 30 11 1.076 10
nitrogen trichloride Cl3 N 10025-85-1 59(1) 58(1) 67 9 1.141 10 -1.372 9 0.0171 9
nitrogen trifluoride NF3 7783-54-2 45(0) 45(0) 53(0) 11 1.185 10 -0.085 9 0.0007 9
nitrosyl bromide BrNO 13444-87-6 37(1) 46 11 1.224 10

nitrosyl chloride NClO 2696-92-6 36(0) 36(0) 45(0) 11 1.229 10 -0.538 9 0.0069 9
nitrosyl fluoride FNO 7789-25-5 32(2) 31(2) 40(2) 11 1.252 10 -0.426 9 0.0028 9
nitrous oxide N2 O 10024-97-2 30(1) 39 11 1.274 10
nitryl fluoride FNO2 10022-50-1 42(1) 50 11 1.200 10
nitryl chloride ClNO2 13444-90-1 45(1) 53 11 1.173 10
molecular oxygen O2 7782-44-7 21(0) 21(1) 29 11 1.394 10 -0.016 9 0.0002 9
ozone O3 10028-15-6 31(0) 31(0) 39(0) 11 1.269 10 -0.099 9 0.0008 9
perchloryl fluoride ClFO3 7616-94-6 57(1) 57(1) 65 11 1.147 10 -0.306 9 0.0021 9
trichlorophosphane PCl3 7719-12-2 63(0) 63(0) 72(0) 11 1.131 10 -1.593 9 0.0199 9
trifluorophosphane PF3 7783-55-3 50(1) 50(1) 59 11 1.165 10 -0.135 9 0.0010 9

8
phosphorus(V) oxychloride Cl3 OP 39380-77-3 77(0) 85(0) 11 1.109 10
phosphorus(V) oxyfluoride PF3 O 13478-20-1 61(1) 69 11 1.130 10
potassium bromide KBr 7758-02-3 29(1) 37 9 1.291 10
potassium chloride KCl 7447-40-7 28(1) 36 11 1.295 10
potassium iodide KI 7681-11-0 29(1) 37 9 1.289 10
silicon monosulfide SiO 25423-24-9 24(0) 32 11 1.346 10
oxoniumylidynesilanide SiO 10097-28-6 22(0) 30 11 1.385 10
sodium bromide NaBr 7647-15-6 28(0) 36(0) 11 1.297 10
sodium chloride NaCl 7647-14-5 28(1) 36 9 1.303 10
sodium fluoride NaF 7681-49-4 26(1) 34 9 1.321 10

sodium iodide INa 7681-82-5 28(1) 37 9 1.288 10
sulfur dioxide SO2 7446-09-5 32(1) 31(1) 40 11 1.263 10 -0.426 9 0.0041 9
sulfur trioxide SO3 7446-11-9 42(1) 42(1) 51 11 1.196 10 -0.704 9 0.0079 9
sulfur hexafluoride SF6 2551-62-4 89(2) 89(2) 97 11 1.094 10 -0.279 9 0.0021 9
sulfur tetrafluoride SF4 7783-60-0 69(1) 78 11 1.120 10
1,1,2,2-tetrafluorohydrazine N2 F4 10036-47-2 71(1) 71(2) 79 11 1.117 10 -0.260 9 0.0020 9
tetrafluorosilane SiF4 7783-61-1 65(1) 65(1) 74 11 1.127 10 -0.139 9 0.0012 9
thionyl chloride SOCl2 7719-09-7 58(0) 58(0) 67(0) 11 1.145(0.002) 10 -1.845 9 0.0219 9
sulfur dichloride SCl2 10545-99-0 43(1) 42(1) 51 9 1.195 10 -1.114 9 0.0128 9
fluorooxy hypofluorite F2 O2 7783-44-0 54(1) 62 11 1.155 10

9
difluorine monoxide F2 O 7783-41-7 35(1) 43 11 1.238 10
selenium hexafluoride SeF6 7783-79-1 102(2) 110 11 1.082 10
tetrachlorogermane GeCl4 10038-98-9 88(1) 88(1) 97(1) 11 1.095 10 -2.022 9 0.0234 9
sulfuryl fluoride SO2 F2 2699-79-8 58(1) 66 11 1.145 10
bromine monoxide BrO 15656-19-6 28(1) 34 11 1.199 10
bromine dioxide BrO2 21255-83-4 37(1) 45 11 1.224 10
trifluoro-λ 3 -chlorane ClF3 7790-91-2 56(0) 64(0) 11 1.150 10
thionyl difluoride SOF2 7783-42-8 48(1) 57 11 1.170 10
oxotin OSn 1314-10-9 23(0) 32 11 1.355 10
iron dichloride FeCl2 7758-94-3 99(70) 116(82) 9 1.169 10

titanium tetrachloride TiCl4 11130-18-0 87(0) 96(0) 11 1.095 10
scandium trifluoride ScF3 37362-95-1 59(1) 68 11 1.154 10
iron oxide FeO 1345-25-1 23(0) 31 9 1.360 10
white phosphor P4 12185-10-3 40(1) 67 11 1.395(0.385) 10
phosphor P 7723-14-0 12(0) 21 9 1.667 10
copper chloride CuCl 7758-89-6 27(1) 35 9 1.309 10
trichlorostibane Cl3 Sb 10025-91-9 68(1) 77 9 1.122 10
argon Ar 7440-37-1 12(0) 12(0) 21 11 1.667 10 -0.016 9 0.0002 9
helium He 7440-59-7 12(0) 12(0) 21 11 1.667 10 0.013 9 0.0000 9

10
krypton Kr 7439-90-9 12(0) 12(0) 21 11 1.667 10 -0.051 9 0.0004 9
neon Ne 7440-01-9 12(0) 12(0) 21 11 1.667 10 0.011 9 0.0000 9
tetrachlorosilane Cl4 Si 10026-04-7 82(2) 81(2) 90 11 1.101 10 -1.504 9 0.0151 9
tetrachlorostannane Cl4 Sn 7646-78-8 90(0) 89(0) 98(0) 11 1.092 10 -3.034 9 0.0406 9
tetrachlorovanadium Cl4 V 7632-51-1 88(0) 96(0) 11 1.095 10
xenon Xe 7440-63-3 12(0) 12(0) 21 11 1.667 10 -0.129 9 0.0008 9
pentafluorophosphorane PF5 7647-19-0 76(2) 85 11 1.109 10
pentachlorophosphorane PCl5 10026-13-8 104(0) 112(0) 11 1.080 10
sulfuryl dichloride Cl2 O2 S 7791-25-5 69(1) 68(2) 77 11 1.121 10 -1.860 9 0.0235 9
dinitrogen tetroxide N2 O4 10544-72-6 71(1) 70(2) 79 11 1.121 10 -1.117 9 0.0240 9
difluoroboranyl(difluoro)borane B2 F4 13965-73-6 71(1) 79 11 1.121 10

difluoramine F2 HN 10405-27-3 36(1) 43 11 1.211 10
hydrogen azide HN3 7782-79-8 36(1) 44 11 1.220 10
hydrogen bromide HBr 10035-10-6 21(0) 29 11 1.399 10
hydrogen chloride HCl 7647-01-0 21(0) 21(1) 29 11 1.399 10 -0.144 9 0.0012 9
hydrogen fluoride HF 7664-39-3 21(0) 29 9 1.399 10
hydrogen iodide HI 10034-85-2 21(0) 29 11 1.399 10
hypochlorous acid HOCl 7790-92-3 29(0) 37(0) 11 1.287 10
lithium hydroxide LiOH 1310-65-2 38(1) 46 11 1.220 10
nitric acid HNO3 7697-37-2 46(0) 54(0) 11 1.185 10

11
nitrous acid HNO2 7782-77-6 38(0) 46(0) 11 1.224 10
perchloric acid ClHO4 7601-90-3 65(1) 73 9 1.128 10
potassium hydroxide KOH 1310-58-3 37(5) 45(7) 11 1.207 10
sodium hydroxide NaOH 1310-73-2 40(0) 48(0) 11 1.208 10
trichlorosilicon SiHCl3 10025-78-2 67(0) 67(0) 76(0) 11 1.124 10 -1.050 9 0.0100 9
trifluorosilane SiHF3 13465-71-9 53(1) 60 11 1.151 10
calcium hydroxide CaH2 O2 1305-62-0 65(1) 73 9 1.128 10
dichlorosilane Cl2 H2 Si 4109-96-0 53(1) 62(1) 11 1.154 10
sulfuric acid H2 SO4 7664-93-9 76(2) 84 9 1.110 10
molecular hydrogen H2 1333-74-0 21(1) 29(1) 11 1.406 10 0.000 9 0.0000 9
hydrogen peroxide H2 O2 7722-84-1 34(0) 43(0) 11 1.239 10

hydrogen selenide H2 Se 7783-07-5 26(1) 26(1) 35 11 1.315 10 -0.246 9 0.0016 9
hydrogen sulfide H2 S 7783-06-4 26(1) 26(1) 34 11 1.321 10 -0.323 9 0.0039 9
oxidane H2 O 7732-18-5 25(1) 25(1) 34 11 1.329 10 -1.154 9 0.0183 9
arsine AsH3 7784-42-1 30(0) 30(0) 38(0) 11 1.275 10 -0.241 9 0.0014 9
boric acid BH3 O3 11113-50-1 57(1) 66 9 1.146 10
bromosilane SiH3 Br 13465-73-1 44(1) 53 11 1.187 10
chlorogermane H3 ClGe 13637-65-5 47(1) 55 11 1.167 10
chlorosilane SiH3 Cl 13465-78-6 43(0) 51(0) 11 1.194 10
fluorogermane FGeH3 13537-30-9 44(1) 52 11 1.182 10

12
fluorosilane SiH3 F 13537-33-2 39(1) 47 11 1.214 10
hydroxylamine H3 NO 7803-49-8 38(1) 47 9 1.216 10
phosphane H3 P 7803-51-2 29(1) 29(1) 37 11 1.289 10 -0.174 9 0.0012 9
azane NH3 7664-41-7 27(0) 27(0) 35(0) 11 1.304 10 -0.260 9 0.0026 9
stibane SbH3 7803-52-3 33(1) 41 11 1.251 10
germane GeH4 7782-65-2 37(0) 37(0) 45(0) 11 1.227 10 -0.169 9 0.0012 9
hydrazine N2 H4 302-01-2 41(0) 49(0) 11 1.196 10
silane H4 Si 7803-62-5 34(1) 34(1) 43 11 1.241 10 -0.135 9 0.0008 9
diborane(6) B2 H6 19287-45-7 53(1) 57(1) 11 1.127(0.056) 10
disilane Si2 H6 1590-87-0 71(1) 80(1) 11 1.118 10 -0.500 9 0.0000 9
pentaborane(9) B5 H9 19624-22-7 91(2) 100 11 1.085(0.018) 10

tetraborane(10) B4 H10 18283-93-7 86(2) 93 11 1.084 10
hexaborane(10) B6 H10 23777-80-2 118(2) 126 11 1.065(0.004) 10
bromo(trifluoro)methane CBrF3 75-63-8 61(1) 69 11 1.136 10 -0.300 9 0.0000 9
carbon dioxide CO2 124-38-9 29(0) 37(0) 11 1.289 10
carbon monoxide CO 630-08-0 21(0) 29 11 1.399 10
tetrachloromethane CCl4 56-23-5 75(0) 83(0) 11 1.111 10
tetrafluoromethane CF4 75-73-0 53(1) 61 11 1.158 10
carbonyl difluoride CF2 O 353-50-4 39(0) 47(0) 11 1.214 10
chloro(trifluoro)methane CClF3 75-72-9 59(1) 67 11 1.142 10

13
carbononitridic chloride CNCl 506-77-4 37(1) 45 11 1.227(0.002) 10
carbononitridic fluoride CNF 1495-50-7 34(1) 42 11 1.245 10
carbononitridic iodide CNI 506-78-5 40(1) 48 11 1.208(0.001) 10
dibromo(difluoro)methane CBr2 F2 75-61-6 69(1) 77 11 1.121 10
dichloro(difluoro)methane CCl2 F2 75-71-8 64(0) 72(0) 11 1.130 10
trichloro(fluoro)methane CCl3 F 75-69-4 70(1) 70(2) 78 11 1.119 10 -0.771 9 0.0048 9
trifluoro(iodo)methane CF3 I 2314-97-8 62(0) 62(0) 71(0) 11 1.133 10 -0.541 9 0.0041 9
carbon disulfide CS2 75-15-0 37(0) 46(0) 11 1.224(0.001) 10
bromo trichloro methane CBrCl3 75-62-7 77(2) 85 11 1.108 10
sulfanylidenemethanone COS 463-58-1 33(0) 42(0) 11 1.250(0.001) 10
cyanogen bromide CNBr 506-68-3 39(1) 47 11 1.219(0.006) 10

bromo-chloro-difluoromethane CBrClF2 353-59-3 66(1) 75 11 1.125 10 -0.700 9 0.0000 9
tetranitromethane CN4 O8 509-14-8 155(16) 153(17) 164(17) 11 1.058 10 -4.497 9 0.0636 9
carbonyl dichloride COCl2 75-44-5 49(0) 49(0) 58(0) 11 1.168 10 -0.581 9 0.0045 9
bromo-chloro-fluoromethane CHBrClF 593-98-6 55(1) 63 11 1.152 10
chloro(difluoro)methane CHClF2 75-45-6 48(1) 57(1) 11 1.176 10
dichloro(fluoro)methane CHCl2 F 75-43-4 53(0) 61(0) 11 1.158 10
formonitrile HCN 74-90-8 28(1) 36 11 1.302 10
bromoform CHBr3 75-25-2 63(1) 71 11 1.133 10
chloroform CHCl3 67-66-3 57(1) 66 11 1.146 10

14
fluoroform CHF3 75-46-7 44(0) 43(0) 51(0) 11 1.182(0.018) 10 -0.188 9 0.0017 9
isothiocyanic acid CHNS 3129-90-6 38(1) 47 11 1.218 10
triiodomethane CHI3 75-47-8 67(1) 75 11 1.125 10
bromodifluoromethane CHBrF2 1511-62-2 50(0) 58(0) 11 1.165 10 -0.500 9 0.0000 9
bromo(chloro)methane CH2 BrCl 74-97-5 46(0) 53(0) 11 1.175(0.018) 10 -1.600 9 0.0000 9
chloro(fluoro)methane CH2 ClF 593-70-4 39(0) 47(0) 11 1.215 10
dibromomethane CH2 Br2 74-95-3 47(1) 55(1) 11 1.180 10
dichloromethane CH2 Cl2 75-09-2 43(0) 51(0) 11 1.195 10
difluoromethane CH2 F2 75-10-5 35(0) 34(0) 43(0) 11 1.241 10 -0.296 9 0.0028 9
diiodomethane CH2 I2 75-11-6 50(0) 58(0) 11 1.168 10
methanal CH2 O 50-00-0 27(1) 27(1) 35 11 1.307 10 -0.612 9 0.0076 9

methanoic acid CH2 O2 64-18-6 37(1) 46 9 1.223 10
borane carbonyl BH3 CO 13205-44-2 50(1) 60 11 1.192(0.015) 10
bromomethane CH3 Br 74-83-9 34(0) 42(0) 11 1.244 10 -0.500 9 0.0000 9
chloromethane CH3 Cl 74-87-3 33(0) 32(0) 41(0) 11 1.256 10 -0.413 9 0.0036 9
fluoromethane CH3 F 593-53-3 29(0) 29(0) 37(0) 11 1.285 10 -0.205 9 0.0018 9
methanamide CH3 NO 75-12-7 37(1) 45(1) 12 1.229 10
iodomethane CH3 I 74-88-4 35(1) 35(2) 43(2) 11 1.232 10 -0.723 9 0.0054 9
azidomethane CH3 N3 624-90-8 55(1) 63 12 1.152 10
nitromethane CH3 NO2 75-52-5 48(1) 45(1) 57(1) 11 1.170 10 -4.429 9 0.0829 9
15
trichloro(methyl)silane SiCH3 Cl3 75-79-6 94(1) 94(1) 103(1) 11 1.087(0.001) 10 -1.731 9 0.0186 9
methyl nitrite CH3 NO2 624-91-9 55(1) 63 12 1.151 10
methyl nitrate CH3 NO3 598-58-3 68(0) 76(0) 11 1.122 10
methanesulfonyl chloride CH3 ClO2 S 124-63-0 76(2) 84 12 1.110 10
methane CH4 74-82-8 27(1) 36 11 1.304 10 0.000(0.100) 9 0.0000 9
methanethiol CH4 S 74-93-1 42(1) 42(1) 50 11 1.198 10 -0.582 9 0.0045 9
methanol CH4 O 67-56-1 36(0) 34(0) 44(0) 11 1.233 10 -2.077 9 0.0502 9
urea CH4 N2 O 57-13-6 64(7) 72(8) 12 1.126(0.008) 10
methanesulfonic acid CH4 O3 S 75-75-2 66(1) 74 12 1.126 10
methyl dichlorosilane CH4 Cl2 Si 75-54-7 82(1) 82(1) 91(1) 12 1.105(0.006) 10 -1.187 9 0.0117 9
thiourea CH4 N2 S 17370-85-3 66(1) 74 12 1.125(0.001) 10

methanamine CH5 N 74-89-5 42(1) 43(2) 51(2) 11 1.199 10 -0.515 9 0.0051 9
chloro(methyl)silicon CH5 ClSi 993-00-0 69(1) 69(1) 78(1) 12 1.119 10 -0.929 9 0.0099 9
methylsilane CH6 Si 992-94-9 58(0) 58(0) 66(0) 11 1.143 10 -0.310 9 0.0022 9
1,1,1-trichloro-2,2,2-trifluoro-ethane C2 Cl3 F3 354-58-5 112(0) 111(0) 120(0) 12 1.074 10 -1.301 9 0.0125 9
1,1,2-trichloro-1,2,2-trifluoro-ethane C2 Cl3 F3 76-13-1 115(4) 115(4) 124(4) 12 1.074 10 -1.125 9 0.0078 9
1,1-dichloro-2,2-difluoroethene C2 Cl2 F2 79-35-6 79(2) 87 12 1.106 10
1,2-dichloro-1,1,2,2-tetrafluoroethane C2 Cl2 F4 1320-37-2 108(0) 108(0) 117(0) 12 1.077 10 -0.765 9 0.0042 9
1-chloro-1,1,2,2,2-pentafluoroethane C2 ClF5 76-15-3 101(2) 110(2) 12 1.081 10
1-chloro-1,2,2-trifluoroethene C2 ClF3 79-38-9 76(2) 84 11 1.110 10

16
2,2,2-trifluoroacetonitrile C2 F3 N 353-85-5 69(1) 78 11 1.129 10
oxalonitrile C2 N2 460-19-5 48(0) 57(0) 11 1.171(0.001) 10
1,1,2,2-tetrachloroethene C2 Cl4 127-18-4 87(0) 95(0) 12 1.096 10
1-bromo-1,2,2-trifluoroethene C2 BrF3 598-73-2 76(2) 86 12 1.113(0.007) 10 -0.600 9 0.0000 9
1,1-dichloro-1,2,2,2-tetrafluoroethane C2 Cl2 F4 374-07-2 107(0) 107(0) 116(0) 12 1.077 10 -0.723 9 0.0061 9
1,1,1,2,2,2-hexachloroethane C2 Cl6 67-72-1 129(2) 138(2) 12 1.065 10
1,1,1,2,2,2-hexafluoroethane C2 F6 76-16-4 98(1) 98(1) 106(0) 11 1.085 10 -0.229 9 0.0018 9
1,1,1,2,2-pentachloro-2-fluoroethane C2 Cl5 F 354-56-3 122(2) 130 12 1.068 10
1,1,2,2-tetrachloro-1,2-difluoroethane C2 Cl4 F2 76-12-0 116(0) 115(0) 124(0) 12 1.072 10 -2.526 9 0.0283 9
1,1,1,2-tetrachloro-2,2-difluoroethane C2 Cl4 F2 76-11-9 115(0) 114(0) 123(0) 11 1.072 10 -2.527 9 0.0284 9
1,1,2,2-tetrafluoroethene C2 F4 116-14-3 72(0) 72(0) 80(0) 11 1.115 10 -0.214 9 0.0017 9

2,2,2-trichloroacetyl chloride C2 Cl4 O 76-02-8 102(0) 110(0) 12 1.081 10
1,1,1,2,2-pentachloroethane C2 HCl5 76-01-7 110(0) 118(0) 12 1.076 10
1,1,2-trichloroethene C2 HCl3 79-01-6 72(0) 70(0) 80(0) 11 1.116 10 -2.797 9 0.0534 9
2,2,2-trifluoroacetic acid C2 HF3 O2 76-05-1 86(2) 94 12 1.097 10
1,1,2-trifluoroethene C2 HF3 359-11-5 61(1) 69 12 1.137 10
2-chloro-1,1-difluoroethene C2 HClF2 359-10-4 64(1) 72 11 1.130 10
2-bromo-2-chloro-1,1,1-trifluoroethane C2 HBrClF3 200-912-0 97(1) 96(1) 105(1) 12 1.085 10 -1.665 9 0.0204 9
1,1,1,2,2-pentafluoroethane C2 HF5 354-33-6 86(2) 86(2) 94 12 1.097 10 -0.374 9 0.0031 9
2-chloro-1,1,1,2-tetrafluoroethane C2 HClF4 2837-89-0 91(0) 91(0) 99(0) 12 1.092 10 -0.631 9 0.0055 9

17
2,2,2-trichloroacetaldehyde C2 HCl3 O 75-87-6 89(2) 86(2) 97 12 1.094 10 -4.833 9 0.0928 9
2,2-dichloro-1,1,1-trifluoroethane C2 HCl2 F3 306-83-2 94(0) 94(0) 102(0) 11 1.088 10 -1.036 9 0.0091 9
1,2-dichloro-1,1,2-trifluoroethane C2 HCl2 F3 354-23-4 95(1) 95(1) 103(1) 12 1.088 10 -1.051 9 0.0094 9
1,1,1,2-tetrafluoroethane C2 H2 F4 811-97-2 78(1) 78(1) 86(1) 12 1.106 10 -0.491 9 0.0044 9
1,1,2,2-tetrabromoethane C2 H2 Br4 79-27-6 99(0) 108(0) 12 1.084 10
1,1,2,2-tetrachloroethane C2 H2 Cl4 79-34-5 91(1) 100(1) 11 1.092 10
1,1-dichloroethene C2 H2 Cl2 75-35-4 58(1) 66(1) 11 1.144(0.004) 10
1,1-difluoroethene C2 H2 F2 75-38-7 51(1) 51(1) 59(1) 11 1.164 10 -0.192 9 0.0014 9
2-chloroacetyl chloride C2 H2 Cl2 O 79-04-9 71(0) 79(0) 12 1.117 10
(Z)-1,2-dichloroethene C2 H2 Cl2 156-59-2 57(0) 65(0) 11 1.147 10
cis-1,2-difluoroethene C2 H2 F2 1691-13-0 50(0) 58(0) 11 1.166 10

oxaldehyde C2 H2 O2 107-22-2 52(0) 52(1) 60(0) 11 1.158 10 -0.996 9 0.0115 9
ethenone C2 H2 O 463-51-4 42(2) 42(2) 51(2) 11 1.191 10 -0.318 9 0.0026 9
(E)-1,2-dichloroethene C2 H2 Cl2 156-60-5 58(0) 67(0) 11 1.143 10
acetylene C2 H2 74-86-2 36(1) 44 11 1.233 10
2,2-dichloroacetic acid C2 H2 Cl2 O2 79-43-6 140(3) 148 12 1.059 10
1,3,4-thiadiazole C2 H2 N2 S 289-06-5 52(1) 60 12 1.161 10
1,1,1,2-tetrachloroethane C2 H2 Cl4 630-20-6 94(0) 103(0) 11 1.088 10
1,1,2,2-tetrafluoroethane C2 H2 F4 359-35-3 82(0) 82(0) 90(0) 12 1.101 10 -0.465 9 0.0038 9
1,1,1-trichloro-2-fluoroethane C2 H2 Cl3 F 2366-36-1 93(1) 91(1) 101(1) 12 1.089 10 -2.740 9 0.0372 9

18
2-chloro-1,1,1-trifluoroethane C2 H2 ClF3 75-88-7 81(0) 81(0) 89(0) 11 1.102 10 -0.767 9 0.0064 9
1,1,1-trichloroethane C2 H3 Cl3 71-55-6 84(0) 84(1) 93(0) 11 1.099 10 -1.540 9 0.0186 9
1,1,1-trifluoroethane C2 H3 F3 420-46-2 70(0) 70(0) 78(0) 11 1.118 10 -0.411 9 0.0035 9
1,1,2-trichloroethane C2 H3 Cl3 79-00-5 78(2) 86(2) 11 1.109 10
1-chloro-1,1-difluoroethane C2 H3 ClF2 75-68-3 75(0) 74(1) 83(0) 11 1.111 10 -0.800 9 0.0088 9
acetonitrile C2 H3 N 75-05-8 44(1) 52 11 1.189 10
bromoethene C2 H3 Br 593-60-2 47(1) 56 11 1.176 10 -0.675 9 -0.0001 9
chloroethene C2 H3 Cl 75-01-4 45(0) 45(0) 54(0) 11 1.184 10 -0.410 9 0.0021 9
fluoroethene C2 H3 F 75-02-5 42(1) 42(1) 50 12 1.197 10 -0.263 9 0.0022 9
iodoethene C2 H3 I 593-66-8 50(0) 58(0) 11 1.167 10
methylimino(oxo)methane C2 H3 NO 624-83-9 48(5) 47(6) 56(6) 12 1.160 10 -1.545 9 0.0222 9

acetyl fluoride C2 H3 FO 557-99-3 54(1) 62 12 1.154 10
acetyl chloride C2 H3 ClO 75-36-5 60(0) 59(0) 68(0) 11 1.140 10 -1.764 9 0.0258 9
isocyanomethane C2 H3 N 593-75-9 44(1) 52(1) 11 1.191 10
methyl thiocyanate C2 H3 NS 556-64-9 64(1) 73 12 1.129 10
1,1,2-trifluoroethane C2 H3 F3 430-66-0 69(1) 68(1) 77(1) 12 1.120 10 -0.609 9 0.0059 9
2-chloroacetaldehyde C2 H3 ClO 107-20-0 58(1) 66 12 1.144 10
1,1-dichloro-1-fluoroethane C2 H3 Cl2 F 1717-00-6 80(0) 80(0) 88(0) 11 1.104 10 -0.954 9 0.0081 9
methyl carbonochloridate C2 H3 ClO2 79-22-1 75(5) 74(5) 83(5) 12 1.106 10 -1.407 9 0.0171 9
trichloro(ethenyl)silane C2 H3 Cl3 Si 75-94-5 99(0) 98(0) 108(0) 12 1.085(0.001) 10 -3.100 9 0.0408 9

19
1,1-dichloroethane C2 H4 Cl2 75-34-3 68(0) 77(0) 11 1.121(0.001) 10
1,1-difluoroethane C2 H4 F2 75-37-6 60(0) 60(0) 68(0) 11 1.138 10 -0.511 9 0.0047 9
1,2-dibromoethane C2 H4 Br2 106-93-4 78(1) 86(2) 12 1.105 10
1,2-dichloroethane C2 H4 Cl2 107-06-2 70(1) 78(1) 11 1.120 10
1,2-difluoroethane C2 H4 F2 624-72-6 59(1) 59(1) 68 12 1.140 10 -0.750 9 0.0063 9
1-chloro-1-fluoroethane C2 H4 ClF 1615-75-4 64(1) 73 12 1.129 10
ethanal C2 H4 O 75-07-0 47(0) 46(0) 55(0) 11 1.177 10 -1.198 9 0.0173 9
acetic acid C2 H4 O2 64-19-7 55(0) 64(0) 11 1.151 10
oxirane C2 H4 O 75-21-8 40(0) 39(0) 48(0) 11 1.211 10 -0.609 9 0.0055 9
methyl formate C2 H4 O2 107-31-3 57(1) 57(1) 66(1) 11 1.143 10 -1.036 9 0.0122 9
ethene C2 H4 74-85-1 35(1) 35(1) 43 11 1.240 10 -0.139 9 0.0010 9

1,1-dibromoethane C2 H4 Br2 557-91-5 72(1) 80(1) 11 1.117 10
2-nitrooxyethyl nitrate C2 H4 N2 O6 628-96-6 123(2) 131 12 1.068 10
thiirane C2 H4 S 420-12-2 45(0) 45(0) 54(0) 11 1.183 10 -1.372 9 0.0180 9
2-chloroethanol C2 H5 ClO 107-07-3 68(1) 76 12 1.123 10
ethanamide C2 H5 NO 60-35-5 57(3) 65(4) 12 1.141 10
bromoethane C2 H5 Br 74-96-4 56(0) 64(0) 11 1.149 10 -0.800 9 0.0000 9
chloroethane C2 H5 Cl 75-00-3 54(0) 63(0) 11 1.153 10
aziridine C2 H5 N 145379-92-6 43(0) 43(1) 52(0) 12 1.194 10 -1.346 9 0.0153 9
fluoroethane C2 H5 F 353-36-6 51(1) 59(1) 11 1.162 10

20
2-aminoacetic acid C2 H5 NO2 17829-66-2 78(2) 87 12 1.106 10
iodoethane C2 H5 I 75-03-6 57(1) 66(1) 11 1.146 10
nitroethane C2 H5 NO2 79-24-3 71(0) 67(0) 79(0) 11 1.117 10 -5.556 9 0.0914 9
ethyl nitrite C2 H5 NO2 109-95-5 70(1) 78 12 1.119 10
N-methylformamide C2 H5 NO 123-39-7 55(6) 63(7) 12 1.140 10
trichloro(ethyl)silane C2 H5 Cl3 Si 115-21-9 109(2) 108(2) 118(2) 12 1.077 10 -2.648 9 0.0324 9
ethanesulfonyl chloride C2 H5 ClO2 S 594-44-5 96(2) 104 12 1.087 10
(1E)-N-hydroxyethanimine C2 H5 NO 107-29-9 66(1) 65(1) 74 12 1.126 10 -2.541 9 0.0379 9
1,2-ethanedithiol C2 H6 S2 540-63-6 86(2) 94 12 1.097 10
methyldisulfanylmethane C2 H6 S2 624-92-0 86(2) 94 12 1.097 10
methylsulfanylmethane C2 H6 S 75-18-3 66(0) 66(0) 74(0) 11 1.126 10 -0.893 9 0.0075 9

methylsulfinylmethane C2 H6 OS 67-68-5 82(1) 90(1) 12 1.101 10
ethane C2 H6 74-84-0 44(0) 52(0) 11 1.188 10 -0.200 9 0.0000 9
ethanethiol C2 H6 S 75-08-1 65(0) 73(0) 11 1.129 10
ethanol C2 H6 O 64-17-5 57(0) 65(0) 11 1.146 10
ethane-1,2-diol C2 H6 O2 107-21-1 74(1) 83 11 1.112 10
methoxymethane C2 H6 O 115-10-6 57(1) 57(1) 65(1) 11 1.145 10 -0.485 9 0.0040 9
dimethyl sulfate C2 H6 O4 S 77-78-1 110(1) 118(2) 12 1.075 10
chloro(dimethyl)alumane C2 H6 AlCl 1184-58-3 81(2) 89 12 1.103 10
dichloro(dimethyl)silane C2 H6 Cl2 Si 75-78-5 104(0) 103(0) 113(0) 12 1.083(0.004) 10 -2.160 9 0.0267 9

21
2-sulfanylethanol C2 H6 OS 60-24-2 77(2) 86 12 1.108 10
methylurea C2 H6 N2 O 598-50-5 76(8) 83(9) 12 1.102 10
2-aminoethanol C2 H7 NO 141-43-5 77(0) 86(0) 12 1.108 10
N-methylmethanamine C2 H7 N 124-40-3 62(0) 62(0) 71(0) 11 1.134 10 -0.680 9 0.0062 9
ethanamine C2 H7 N 75-04-7 64(1) 63(1) 72(1) 11 1.132 10 -0.789 9 0.0075 9
chloro(dimethyl)silane C2 H7 ClSi 1066-35-9 88(2) 88(2) 97 12 1.094 10 -1.262 9 0.0130 9
1,2-diaminoethane C2 H8 N2 107-15-3 83(2) 81(2) 91 12 1.100 10 -3.517 9 0.0529 9
dimethyl silane C2 H8 Si 1111-74-6 84(2) 84(2) 92 12 1.099 10 -0.615 9 0.0045 9
1,1,1,3,3,3-hexafluoropropan-2-one C3 F6 O 684-16-2 111(2) 110(2) 119(2) 12 1.074 10 -0.686 9 0.0073 9
1,1,2,3,3,3-hexafluoroprop-1-ene C3 F6 116-15-4 123(21) 124(22) 132(22) 12 1.077 10 -0.582 9 0.0043 9
1,1,1,2,2,3,3,3-octafluoropropane C3 F8 76-19-7 138(2) 138(2) 146(2) 12 1.060 10 -0.536 9 0.0047 9

1,1,2-trifluoro-2-(trifluoromethoxy)ethene C3 F6 O 1187-93-5 117(2) 117(3) 125 12 1.071 10 -0.557 9 0.0048 9
3,3,3-trifluoroprop-1-yne C3 HF3 661-54-1 78(2) 86 12 1.107 10
prop-2-ynenitrile C3 HN 1070-71-9 56(1) 65 12 1.148 10
1,1,1,2,3,3,3-heptafluoropropane C3 HF7 431-89-0 128(3) 128(3) 136 12 1.065 10 -0.668 9 0.0057 9
propanedinitrile C3 H2 N2 109-77-3 63(1) 72 12 1.131 10
1,1,1,3,3,3-hexafluoropropane C3 H2 F6 690-39-1 116(2) 116(2) 125(2) 12 1.072 10 -0.752 9 0.0061 9
1,1,1,2,3,3-hexafluoropropane C3 H2 F6 431-63-0 116(1) 116(1) 124(1) 12 1.072 10 -0.815 9 0.0075 9
1,3-oxazole C3 H3 NO 288-42-6 52(0) 51(0) 60(0) 12 1.160 10 -1.546 9 0.0204 9
prop-2-enenitrile C3 H3 N 107-13-1 56(1) 64 12 1.149 10

22
3,3,3-trifluoroprop-1-ene C3 H3 F3 677-21-4 83(2) 83(2) 92 12 1.100 10 -0.655 9 0.0069 9
3-chloroprop-1-yne C3 H3 Cl 624-65-7 62(1) 71 12 1.133 10
1,2-oxazole C3 H3 NO 288-14-2 51(1) 50(1) 60(1) 12 1.164 10 -3.372 9 0.0528 9
1,3-thiazole C3 H3 NS 288-47-1 60(1) 68 12 1.139 10
1,1,1,3,3-pentafluoropropane C3 H3 F5 460-73-1 107(1) 107(1) 116(0) 12 1.078 10 -0.879 9 0.0083 9
1,1,2,2,3-pentafluoropropane C3 H3 F5 679-86-7 107(2) 107(2) 115 12 1.078 10 -0.934 9 0.0087 9
1,1,1,2,2-pentafluoropropane C3 H3 F5 1814-88-6 110(4) 110(4) 118(4) 12 1.078 10 -0.633 9 0.0052 9
propa-1,2-diene C3 H4 463-49-0 51(0) 51(0) 59(0) 12 1.164 10 -0.381 9 0.0027 9
oxetan-2-one C3 H4 O2 57-57-8 63(0) 71(0) 12 1.132 10
cyclopropanone C3 H4 O 5009-27-8 56(1) 64 12 1.149 10
cyclopropene C3 H4 2781-85-3 44(1) 53 12 1.187 10

1,3-dioxolan-2-one C3 H4 O3 96-49-1 73(1) 82 12 1.113 10
prop-2-enal C3 H4 O 107-02-8 63(1) 62(1) 71 11 1.132 10 -2.162 9 0.0325 9
prop-1-yne C3 H4 74-99-7 52(1) 61 12 1.159 10
1H-pyrazole C3 H4 N2 288-13-1 70(1) 78 12 1.119 10
ethenyl formate C3 H4 O2 692-45-5 65(0) 65(0) 74(0) 12 1.128 10 -1.289 9 0.0155 9
prop-2-yn-1-ol C3 H4 O 107-19-7 64(1) 73 12 1.129 10
(E)-1,3-dichloroprop-1-ene C3 H4 Cl2 8022-76-2 81(4) 89(4) 12 1.100 10
(Z)-1,3-dichloroprop-1-ene C3 H4 Cl2 10061-01-5 80(5) 88(6) 12 1.100 10
1,2,3-trichloropropane C3 H5 Cl3 96-18-4 105(1) 113(1) 12 1.078 10

23
2-bromoprop-1-ene C3 H5 Br 557-93-7 70(1) 78 12 1.119 10
2-chloroprop-1-ene C3 H5 Cl 557-98-2 70(1) 78 12 1.119 10
3-bromoprop-1-ene C3 H5 Br 106-95-6 69(1) 78 12 1.120 10
3-chloroprop-1-ene C3 H5 Cl 107-05-1 67(1) 75 12 1.125 10
(Z)-1-fluoroprop-1-ene C3 H5 F 19184-10-2 60(1) 68 12 1.138 10
(E)-1-fluoroprop-1-ene C3 H5 F 20327-65-5 60(1) 68 12 1.138 10
2-fluoroprop-1-ene C3 H5 F 1184-60-7 68(1) 76 12 1.122 10
3-fluoroprop-1-ene C3 H5 F 818-92-8 62(1) 70 12 1.134 10
3-hydroxypropanenitrile C3 H5 NO 109-78-4 76(2) 85 12 1.109 10
propanenitrile C3 H5 N 107-12-0 66(1) 74 12 1.127 10
(Z)-1-chloroprop-1-ene C3 H5 Cl 16136-84-8 59(1) 68 12 1.140 10

(E)-1-chloroprop-1-ene C3 H5 Cl 16136-85-9 64(1) 72 12 1.130 10
acrylamide C3 H5 NO 122775-19-3 74(1) 82(2) 12 1.111 10
methyl 2-chloroacetate C3 H5 ClO2 96-34-4 90(2) 99 12 1.092 10
(1E)-1-bromo-1-propene C3 H5 Br 590-13-6 60(1) 68 12 1.139 10
(1Z)-1-bromo-1-propene C3 H5 Br 590-14-7 67(1) 75 12 1.125 10
(1E)-1-iodo-1-propene C3 H5 I 7796-54-5 69(1) 77 12 1.121 10
(1Z)-1-iodo-1-propene C3 H5 I 7796-36-3 69(1) 77 12 1.121 10
1,2-dibromopropane C3 H6 Br2 78-75-1 95(2) 103 12 1.088 10
1,2-difluoropropane C3 H6 F2 62126-90-3 88(2) 96 12 1.094 10

24
1,2-dichloropropane C3 H6 Cl2 78-87-5 91(2) 100(2) 12 1.090 10
1,3,5-trioxane C3 H6 O3 110-88-3 74(0) 82(0) 12 1.112 10
1,3-dichloropropane C3 H6 Cl2 142-28-9 92(1) 101(1) 12 1.089 10
propan-2-one C3 H6 O 67-64-1 66(0) 65(0) 74(0) 11 1.126 10 -2.100 9 0.0351 9
dimethyl carbonate C3 H6 O3 616-38-6 92(2) 91(2) 100 12 1.091 10 -2.166 9 0.0284 9
ethyl formate C3 H6 O2 109-94-4 81(0) 89(0) 12 1.103 10
methyl acetate C3 H6 O2 79-20-9 77(1) 77(1) 86(1) 11 1.107 10 -1.653 9 0.0199 9
oxetane C3 H6 O 503-30-0 53(1) 53(1) 61(1) 12 1.155 10 -0.649 9 0.0037 9
propanal C3 H6 O 123-38-6 72(0) 71(0) 81(0) 11 1.115 10 -1.695 9 0.0240 9
propanoic acid C3 H6 O2 79-09-4 81(0) 89(0) 12 1.103 10
prop-1-ene C3 H6 115-07-1 56(0) 56(0) 64(0) 12 1.148 10 -0.346 9 0.0025 9

2,2-dichloropropane C3 H6 Cl2 594-20-7 97(2) 106 12 1.085 10
prop-2-en-1-ol C3 H6 O 107-18-6 68(0) 65(0) 76(0) 12 1.123 10 -3.448 9 0.0868 9
thiethane C3 H6 S 287-27-4 60(0) 68(0) 11 1.138 10
methoxyethene C3 H6 O 107-25-5 69(1) 69(2) 77 12 1.121 10 -0.632 9 0.0049 9
cyclopropane C3 H6 75-19-4 47(1) 56 11 1.176 10
1-hydroxypropan-2-one C3 H6 O2 116-09-6 80(2) 65(2) 88 12 1.104 10 -18.947 9 0.3365 9
oxiran-2-ylmethanol C3 H6 O2 556-52-5 77(2) 85 12 1.108 10
1,3,5-triazine-2,4,6-triamine C3 H6 N6 108-78-1 132(5) 141(6) 12 1.065 10
dichloro-ethenyl-methylsilane C3 H6 Cl2 Si 124-70-9 108(2) 107(2) 117 12 1.077 10 -3.348 9 0.0448 9

25
1,3-dichloropropan-2-ol C3 H6 Cl2 O 202-491-9 104(2) 112 12 1.080 10
2,3-dichloropropan-1-ol C3 H6 Cl2 O 616-23-9 103(2) 111 12 1.081 10
2-methyloxirane C3 H6 O 75-56-9 64(0) 64(0) 73(0) 12 1.129 10 -0.958 9 0.0095 9
1-bromopropane C3 H7 Br 106-94-5 78(1) 86(1) 12 1.107 10 -1.600 9 0.0000 9
1-chloropropane C3 H7 Cl 540-54-5 76(0) 76(0) 84(0) 12 1.110 10 -1.104 9 0.0114 9
1-fluoropropane C3 H7 F 460-13-9 74(1) 82 12 1.113 10
1-iodopropane C3 H7 I 107-08-4 79(0) 78(0) 87(0) 12 1.105 10 -2.455 9 0.0313 9
2-bromopropane C3 H7 Br 75-26-3 81(0) 89(0) 12 1.103 10 -1.400 9 0.0000 9
2-chloropropane C3 H7 Cl 75-29-6 79(0) 79(0) 87(0) 12 1.105 10 -0.969 9 0.0072 9
2-fluoropropane C3 H7 F 420-26-8 75(2) 83 12 1.111 10
2-iodopropane C3 H7 I 75-30-9 82(2) 81(2) 90 12 1.102 10 -1.826 9 0.0294 9

2-nitropropane C3 H7 NO2 79-46-9 95(2) 91(2) 103 12 1.088 10 -5.872 9 0.0955 9
prop-2-en-1-amine C3 H7 N 107-11-9 79(0) 78(0) 87(0) 12 1.105 10 -1.101 9 0.0120 9
cyclopropanamine C3 H7 N 765-30-0 80(0) 89(0) 12 1.103 10
propan-2-yl nitrate C3 H7 NO3 1712-64-7 112(2) 121 12 1.074 10
N-methylacetamide C3 H7 NO 79-16-3 68(1) 76 12 1.123 10
N,N-dimethylformamide C3 H7 NO 68-12-2 86(2) 95(2) 12 1.095 10
(2S)-2-methylaziridine C3 H7 N 75-55-8 71(6) 71(6) 80(6) 12 1.124 10 -1.811 9 0.0248 9
1-nitropropane C3 H7 NO2 108-03-2 94(1) 103(1) 11 1.089 10
3-chloropropane-1,2-diol C3 H7 ClO2 96-24-2 106(2) 114 12 1.079 10

26
propane-1,2,3-triol C3 H8 O3 56-81-5 107(1) 115(0) 12 1.078 10
propane-1,3-diol C3 H8 O2 504-63-2 92(1) 100(1) 12 1.091 10
propan-1-ol C3 H8 O 71-23-8 77(0) 72(0) 86(0) 11 1.108 10 -6.123 9 0.1402 9
propane-2-thiol C3 H8 S 75-33-2 88(0) 87(0) 96(0) 12 1.095 10 -1.264 9 0.0108 9
propan-2-ol C3 H8 O 67-63-0 81(0) 78(0) 89(0) 11 1.103 10 -3.421 9 0.0875 9
dimethoxymethane C3 H8 O2 109-87-5 83(0) 83(0) 92(0) 12 1.100 10 -1.183 9 0.0117 9
methoxyethane C3 H8 O 540-67-0 85(1) 85(1) 93(1) 11 1.098 10 -0.601 9 0.0055 9
propane C3 H8 74-98-6 65(1) 65(1) 74 11 1.127 10 -0.389 9 0.0028 9
2-methoxyethanol C3 H8 O2 109-86-4 92(2) 89(2) 100 12 1.091 10 -3.762 9 0.0589 9
propane-1-thiol C3 H8 S 107-03-9 87(0) 86(0) 95(0) 12 1.096 10 -1.486 9 0.0146 9
propane-1,2-diol C3 H8 O2 57-55-6 94(0) 102(0) 12 1.089 10

(2S)-propane-1,2-diol C3 H8 O2 4254-15-3 91(2) 100 12 1.091 10
(2R)-propane-1,2-diol C3 H8 O2 4254-14-2 91(2) 100 12 1.091 10
methylsulfanylethane C3 H8 S 624-89-5 87(0) 86(0) 95(0) 12 1.096 10 -1.667 9 0.0203 9
(2R)-1-aminopropan-2-ol C3 H9 NO 2799-16-8 98(4) 106(4) 12 1.086(0.004) 10
chloro(trimethyl)silane C3 H9 ClSi 127290-36-2 124(0) 125(0) 134(0) 12 1.073(0.009) 10 -1.989 9 0.0238 9
N-methylethanamine C3 H9 N 624-78-2 84(2) 92 12 1.099 10
propan-1-amine C3 H9 N 107-10-8 84(2) 84(3) 93(3) 11 1.100 10 -1.388 9 0.0152 9
propan-2-amine C3 H9 N 75-31-0 89(0) 89(0) 98(0) 11 1.093 10 -1.072 9 0.0117 9
trimethylborane C3 H9 B 593-90-8 81(2) 88 11 1.097 10

27
trimethyl phosphate C3 H9 O4 P 512-56-1 138(3) 146 9 1.060 10
N,N-dimethylmethanamine C3 H9 N 75-50-3 84(2) 83(2) 92 11 1.100 10 -0.741 9 0.0059 9
3-aminopropan-1-ol C3 H9 NO 156-87-6 99(2) 107 12 1.084 10
trimethylalumane C3 H9 Al 200-853-0 91(2) 99 12 1.091 10
trimethylgallane C3 H9 Ga 1445-79-0 102(2) 102(2) 111 12 1.085(0.005) 10 -1.326 9 0.0131 9
trimethylsilane C3 H10 Si 993-07-7 108(1) 109(1) 118(1) 11 1.083(0.008) 10 -0.891 9 0.0070 9
propane-1,2-diamine C3 H10 N2 78-90-0 106(2) 105(2) 115 12 1.078 10 -2.797 9 0.0413 9
propane-1,3-diamine C3 H10 N2 109-76-2 106(0) 115(0) 12 1.078 10
trimethoxysilane C3 H10 O3 Si 2487-90-3 132(3) 131(3) 140 12 1.063 10 -2.611 9 0.0316 9
1,1,2,3,4,4-hexachlorobuta-1,3-diene C4 Cl6 87-68-3 153(3) 161 12 1.054 10
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene C4 F8 1516-64-9 88(2) 88(2) 97 9 1.094 10 -0.943 9 0.0078 9

1,1,2,2,3,3,4,4-octafluorocyclobutane C4 F8 115-25-3 150(3) 150(3) 158(3) 12 1.055 10 -0.759 9 0.0064 9
2,3,4,5-tetrachlorothiophene C4 Cl4 S 6012-97-1 111(2) 120 12 1.075 10
(Z)-but-2-enedinitrile C4 H2 N2 764-42-1 73(1) 82 12 1.113 10
furan-2,5-dione C4 H2 O3 108-31-6 103(1) 112(0) 12 1.080 10
1,3-butadiyne C4 H2 460-12-8 65(1) 74 12 1.127 10
but-1-en-3-yne C4 H4 689-97-4 65(1) 73 12 1.128 10
4-methylideneoxetan-2-one C4 H4 O2 2130-41-8 78(3) 87(3) 12 1.109 10
furan C4 H4 O 110-00-9 57(1) 57(1) 65 11 1.146 10 -0.829 9 0.0065 9
pyridazine C4 H4 N2 289-80-5 72(1) 81 12 1.115 10

28
pyrimidine C4 H4 N2 289-95-2 57(1) 66 12 1.145 10
butanedinitrile C4 H4 N2 110-61-2 86(2) 94 12 1.097 10
thiophene C4 H4 S 110-02-1 64(1) 64(1) 73 11 1.129 10 -1.298 9 0.0090 9
pyrazine C4 H4 N2 290-37-9 79(2) 87 12 1.105 10
oxolane-2,5-dione C4 H4 O3 108-30-5 107(2) 115 12 1.078 10
2-methylprop-2-enenitrile C4 H5 N 126-98-7 83(2) 91 12 1.100 10
1H-pyrrole C4 H5 N 109-97-7 63(0) 72(0) 12 1.131 10
pyrrolidine-2,5-dione C4 H5 NO2 123-56-8 112(2) 120 12 1.074 10
(2E)-2-butenenitrile C4 H5 N 627-26-9 77(2) 85(2) 12 1.108(0.003) 10
(2Z)-2-butenenitrile C4 H5 N 1190-76-7 76(2) 84 12 1.110 10
3-butenenitrile C4 H5 N 109-75-1 79(2) 87 12 1.106 10

buta-1,2-diene C4 H6 590-19-2 71(0) 80(0) 12 1.117 10 -0.600 9 0.0000 9
buta-1,3-diene C4 H6 106-99-0 71(0) 80(0) 12 1.116 10 -0.600 9 0.0000 9
but-1-yne C4 H6 107-00-6 73(1) 81 12 1.114 10
2,3-dihydrofuran C4 H6 O 1191-99-7 67(1) 67(2) 76 12 1.124 10 -1.293 9 0.0153 9
2,5-dihydrofuran C4 H6 O 1708-29-8 67(1) 67(2) 76 12 1.124 10 -0.842 9 0.0060 9
2-methylprop-2-enal C4 H6 O 78-85-3 81(7) 80(8) 89(8) 12 1.097 10 -2.337 9 0.0325 9
acetyl acetate C4 H6 O3 108-24-7 97(4) 105(4) 12 1.088 10
cyclobutanone C4 H6 O 1191-95-3 66(1) 74 12 1.126 10
cyclobutene C4 H6 822-35-5 56(1) 64 12 1.148 10

29
ethenoxyethene C4 H6 O 109-93-3 78(2) 86 12 1.106 10 -0.900 9 0.0000 9
2-methyl-2-propenoic acid C4 H6 O2 79-41-4 91(3) 99(4) 12 1.090 10
methyl prop-2-enoate C4 H6 O2 96-33-3 91(0) 90(0) 99(0) 12 1.091 10 -1.878 9 0.0227 9
(E)-but-2-enal C4 H6 O 123-73-9 86(0) 94(0) 12 1.097 10
(E)-but-2-enoic acid C4 H6 O2 107-93-7 96(4) 104(4) 12 1.087(0.005) 10
(Z)-but-2-enoic acid C4 H6 O2 503-64-0 100(2) 108 12 1.083 10
ethenyl acetate C4 H6 O2 108-05-4 91(0) 90(0) 99(0) 12 1.092 10 -2.066 9 0.0265 9
oxolan-2-one C4 H6 O2 96-48-0 78(1) 87(1) 12 1.107 10
2-methylprop-1-en-1-one C4 H6 O 598-26-5 87(2) 95 12 1.096 10
4-methyloxetan-2-one C4 H6 O2 3068-88-0 80(2) 88 12 1.104 10
2-butyne C4 H6 503-17-3 70(1) 78 12 1.120 10

3,4-dichlorobut-1-ene C4 H6 Cl2 760-23-6 106(0) 114(0) 12 1.079 10 -3.000 9 0.0000 9
1,3-dichlorobut-2-ene C4 H6 Cl2 10075-38-4 105(2) 114 12 1.079 10
(E)-1,4-dichlorobut-2-ene C4 H6 Cl2 110-57-6 103(3) 111(3) 12 1.081(0.003) 10
2-isocyanopropane C4 H7 N 598-45-8 89(2) 97 12 1.093 10
2-methylpropanenitrile C4 H7 N 78-82-0 91(2) 99 12 1.091 10
butanenitrile C4 H7 N 109-74-0 90(2) 98 12 1.092 10
3-methoxypropanenitrile C4 H7 NO 110-67-8 99(2) 107 12 1.084 10
pyrrolidin-2-one C4 H7 NO 22580-55-8 80(0) 88(0) 12 1.104 10
ethyl chloroacetate C4 H7 ClO2 105-39-5 112(2) 120 12 1.074 10

30
(1E)-1-chloro-1-butene C4 H7 Cl 7611-87-2 88(2) 96 12 1.094 10
(1Z)-1-chloro-1-butene C4 H7 Cl 7611-86-1 88(2) 96 12 1.094 10
2-ethyloxirane C4 H8 O 26249-20-7 88(1) 96(2) 12 1.093 10 -1.900(0.100) 9 0.0000 9
1,3-dioxane C4 H8 O2 505-22-6 81(2) 80(2) 90 12 1.102 10 -3.024 9 0.0450 9
1,4-dichlorobutane C4 H8 Cl2 110-56-5 111(2) 120 12 1.075 10
1,4-dioxane C4 H8 O2 123-91-1 84(0) 82(0) 92(0) 12 1.099 10 -3.799 9 0.0537 9
but-1-ene C4 H8 106-98-9 77(0) 86(0) 12 1.108 10 -0.700 9 0.0000 9
butan-2-one C4 H8 O 78-93-3 94(1) 93(1) 103(1) 11 1.088 10 -2.483 9 0.0425 9
2-methylpropanoic acid C4 H8 O2 79-31-2 96(0) 104(0) 12 1.087 10
1-chloro-2-(2-chloroethoxy)ethane C4 H8 Cl2 O 111-44-4 122(2) 130 12 1.068 10
butanal C4 H8 O 123-72-8 96(2) 104(2) 11 1.085 10 -2.000(0.100) 9 0.0000 9

butanoic acid C4 H8 O2 107-92-6 107(0) 115(0) 12 1.078 10
(Z)-but-2-en-1-ol C4 H8 O 4088-60-2 93(2) 101 12 1.089 10
(Z)-but-2-ene C4 H8 590-18-1 72(0) 80(0) 12 1.116 10 -0.700 9 0.0000 9
ethyl acetate C4 H8 O2 141-78-6 107(3) 116(3) 12 1.076 10
ethoxyethene C4 H8 O 109-92-2 90(2) 98 12 1.093 10
2-methylpropanal C4 H8 O 78-84-2 91(1) 90(1) 99(1) 12 1.092 10 -1.544 9 0.0174 9
methylcyclopropane C4 H8 594-11-6 74(1) 82 12 1.113 10
2-methylprop-1-ene C4 H8 115-11-7 80(0) 80(0) 88(0) 12 1.104 10 -0.652 9 0.0060 9
propyl formate C4 H8 O2 110-74-7 102(0) 101(0) 110(0) 12 1.082 10 -2.148 9 0.0276 9

31
tetrahydrothiophene 1,1-dioxide C4 H8 O2 S 126-33-0 109(2) 117 12 1.077 10
oxolane C4 H8 O 109-99-9 68(0) 68(0) 76(0) 11 1.122 10 -1.120 9 0.0103 9
(E)-but-2-ene-1,4-diol C4 H8 O2 821-11-4 102(2) 110 12 1.082 10
(Z)-but-2-ene-1,4-diol C4 H8 O2 6117-80-2 96(2) 104 12 1.087 10
(E)-but-2-en-1-ol C4 H8 O 504-61-0 92(2) 100 12 1.091 10
methyl propanoate C4 H8 O2 554-12-1 103(2) 102(2) 111 12 1.081 10 -2.237 9 0.0271 9
thiolane C4 H8 S 110-01-0 83(1) 83(1) 91(1) 11 1.101 10 -1.201 9 0.0098 9
cyclobutanol C4 H8 O 2919-23-5 86(2) 94 12 1.097 10
but-3-en-2-ol C4 H8 O 598-32-3 73(1) 81 12 1.114 10
cyclobutane C4 H8 287-23-0 62(0) 71(0) 12 1.134 10
(E)-2-butene C4 H8 624-64-6 79(0) 88(0) 12 1.105 10 -0.700 9 0.0000 9

2,2-dimethyloxirane C4 H8 O 558-30-5 90(2) 98 12 1.093 10 -1.700 9 0.0000 9
methyl 2-hydroxypropanoate C4 H8 O3 547-64-8 117(0) 126(0) 12 1.071 10
1-bromobutane C4 H9 Br 109-65-9 103(1) 111(2) 12 1.080 10 -2.500 9 0.0000 9
1-chloro-2-methylpropane C4 H9 Cl 513-36-0 100(3) 100(3) 108(3) 12 1.081 10 -1.542 9 0.0163 9
1-chlorobutane C4 H9 Cl 109-69-3 102(1) 110(2) 12 1.081 10
1-iodo-2-methylpropane C4 H9 I 513-38-2 106(2) 114 12 1.078 10
1-iodobutane C4 H9 I 542-69-8 104(3) 112(3) 12 1.078 10
2-bromo-2-methylpropane C4 H9 Br 507-19-7 108(2) 117 12 1.077 10
2-bromobutane C4 H9 Br 78-76-2 104(2) 113 12 1.080 10 -2.100 9 0.0000 9

32
2-chloro-2-methylpropane C4 H9 Cl 507-20-0 104(1) 113(1) 12 1.080 10
(2R)-2-chlorobutane C4 H9 Cl 22157-31-9 104(0) 112(0) 12 1.080 10
2-iodobutane C4 H9 I 52152-71-3 106(0) 114(0) 12 1.078 10
morpholine C4 H9 NO 110-91-8 108(1) 116(1) 12 1.077 10
pyrrolidine C4 H9 N 123-75-1 73(0) 72(0) 81(0) 12 1.114 10 -1.952 9 0.0316 9
1-bromo-2-methylpropane C4 H9 Br 78-77-3 103(2) 111 12 1.081 10
2-methyl-2-nitropropane C4 H9 NO2 594-70-7 118(2) 127 12 1.070 10
N,N-dimethylacetamide C4 H9 NO 127-19-5 102(2) 110 12 1.082 10
2-fluoro-2-methylpropane C4 H9 F 353-61-7 101(2) 109 12 1.082 10
2-iodo-2-methylpropane C4 H9 I 558-17-8 106(2) 114 12 1.078 10
1-nitrobutane C4 H9 NO2 52006-62-9 112(6) 120(6) 11 1.072 10

1,2-dimethoxyethane C4 H10 O2 110-71-4 114(2) 113(2) 122 12 1.073 10 -2.217 9 0.0249 9
butane-1,4-diol C4 H10 O2 110-63-4 115(1) 123(1) 12 1.073 10
butane-1-thiol C4 H10 S 109-79-5 111(2) 119(2) 12 1.074 10
butan-1-ol C4 H10 O 71-36-3 100(0) 87(0) 108(0) 12 1.083 10 -10.000 9 0.3000 9
2-methylpropan-1-ol C4 H10 O 68989-27-5 103(2) 111 12 1.081 10
2-methylpropane-2-thiol C4 H10 S 75-66-1 114(2) 122(2) 12 1.072 10
(3R)-butane-1,3-diol C4 H10 O2 6290-03-5 115(2) 123 12 1.073 10
(3S)-butane-1,3-diol C4 H10 O2 24621-61-2 115(2) 123 12 1.073 10
butane C4 H10 106-97-8 90(0) 98(0) 12 1.092 10 -0.700 9 0.0000 9

33
(2-hydroxyethoxy)ethan-2-ol C4 H10 O3 111-46-6 126(1) 135(1) 12 1.066 10
ethylsulfanylethane C4 H10 S 352-93-2 108(0) 108(0) 117(0) 11 1.077 10 -2.129 9 0.0230 9
2-methylpropane C4 H10 75-28-5 88(0) 88(0) 97(0) 12 1.094 10 -0.633 9 0.0052 9
2-methoxypropane C4 H10 O 598-53-8 104(2) 104(2) 113(2) 12 1.079 10 -1.108 9 0.0108 9
2-ethoxyethanol C4 H10 O2 110-80-5 113(2) 121 12 1.074 10
1-methoxypropane C4 H10 O 557-17-5 104(0) 104(0) 112(0) 12 1.080 10 -1.220 9 0.0124 9
2-(2-hydroxyethylsulfanyl)ethanol C4 H10 O2 S 111-48-8 135(3) 143 12 1.062 10
diethyl sulfate C4 H10 O4 S 64-67-5 130(3) 138 12 1.064 10
(2S)-butane-2-thiol C4 H10 S 513-53-1 110(2) 118(2) 12 1.076(0.001) 10
ethyldisulfanylethane C4 H10 S2 110-81-6 133(0) 142(0) 12 1.062 10
butane-2,3-diol C4 H10 O2 513-85-9 116(3) 125(3) 12 1.073 10

(2R,3R)-butane-2,3-diol C4 H10 O2 24347-58-8 115(2) 123 12 1.073 10
(2S,3S)-butane-2,3-diol C4 H10 O2 19132-06-0 115(2) 123 12 1.073 10
(2R,3S)-butane-2,3-diol C4 H10 O2 5341-95-7 115(2) 123 12 1.073 10
(2R)-butan-2-ol C4 H10 O 14898-79-4 105(2) 114 12 1.079 10
(2S)-butan-2-ol C4 H10 O 4221-99-2 105(2) 114 12 1.079 10
butane-1,2-diol C4 H10 O2 584-03-2 116(2) 125(2) 12 1.072 10
ethoxyethane C4 H10 O 60-29-7 110(1) 110(2) 119(2) 11 1.075 10 -1.191 9 0.0124 9
2-methylpropan-2-ol C4 H10 O 75-65-0 105(0) 105(0) 114(0) 11 1.079 10 -2.018 9 0.0258 9
2-hydroperoxy-2-methylpropane C4 H10 O2 75-91-2 124(2) 133 12 1.067 10

34
butane-1,2,3-triol C4 H10 O3 4435-50-1 132(3) 141 12 1.063 10
butane-1,2,4-triol C4 H10 O3 3068-00-6 130(3) 139 12 1.064 10
2-ethylsulfanylethanol C4 H10 OS 110-77-0 122(2) 131 12 1.068 10
2-methylpropane-1-thiol C4 H10 S 513-44-0 112(2) 111(2) 120(2) 12 1.073 10 -2.209 9 0.0261 9
2-methylsulfanylpropane C4 H10 S 1551-21-9 110(2) 110(2) 118(2) 12 1.076 10 -1.877 9 0.0179 9
2-methylpropane-1,3-diol C4 H10 O2 2163-42-0 114(2) 122 12 1.073 10
piperazine C4 H10 N2 110-85-0 111(2) 119 12 1.075 10
1-methoxypropan-2-ol C4 H10 O2 107-98-2 116(0) 114(0) 124(0) 12 1.072 10 -4.179 9 0.0647 9
2-(2-hydroxyethylamino)ethanol C4 H11 NO2 111-42-2 133(1) 141(1) 12 1.063 10
N-ethylethanamine C4 H11 N 109-89-7 109(2) 109(2) 118(2) 12 1.075 10 -1.498 9 0.0141 9
2-methylpropan-1-amine C4 H11 N 78-81-9 108(2) 107(2) 116 12 1.077 10 -1.872 9 0.0211 9

butan-1-amine C4 H11 N 109-73-9 111(2) 119(2) 12 1.074 10
(2S)-butan-2-amine C4 H11 N 13952-84-6 108(3) 116(3) 12 1.078(0.004) 10
2-methylpropan-2-amine C4 H11 N 75-64-9 112(1) 120(1) 12 1.074 10
2-aminobutan-1-ol C4 H11 NO 13054-87-0 118(0) 126(0) 12 1.071 10
N,N-diethylhydroxylamine C4 H11 NO 3710-84-7 118(2) 116(3) 126 12 1.070 10 -3.817 9 0.0572 9
2-(dimethylamino)ethanol C4 H11 NO 108-01-0 118(2) 115(3) 126 12 1.071 10 -3.965 9 0.0604 9
tetramethoxysilane C4 H12 O4 Si 681-84-5 169(3) 167(4) 177 9 1.052 10 -3.968 9 0.0544 9
tetramethylsilane C4 H12 Si 75-76-3 136(2) 136(2) 145(2) 11 1.062(0.003) 10 -1.156 9 0.0093 9
2-(2-aminoethylamino)ethanol C4 H12 N2 O 111-41-1 137(3) 145 12 1.061 10

35
dimethoxy(dimethyl)silane C4 H12 O2 Si 1112-39-6 140(3) 139(3) 149 12 1.059 10 -2.604 9 0.0301 9
N-(2-aminoethyl)ethane-1,2-diamine C4 H13 N3 111-40-0 144(3) 152 12 1.058 10
1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene C5 Cl6 77-47-4 166(3) 175 12 1.050 10
penta-1,3-diyne C5 H4 4911-55-1 84(2) 92 12 1.099 10
furan-2-carbaldehyde C5 H4 O2 98-01-1 90(0) 98(0) 12 1.093 10
3-methylfuran-2,5-dione C5 H4 O3 616-02-4 98(2) 107 12 1.085 10
pyridine C5 H5 N 110-86-1 70(0) 78(0) 12 1.120 10
cyclopenta-1,3-diene C5 H6 542-92-7 67(1) 75 12 1.124 10
1-penten-3-yne C5 H6 646-05-9 84(2) 92 12 1.099 10
2-methylbut-1-en-3-yne C5 H6 78-80-8 88(2) 96 12 1.095 10
2-methylfuran C5 H6 O 534-22-5 81(2) 90 12 1.102 10

2-methylthiophene C5 H6 S 554-14-3 87(0) 95(0) 12 1.096 10
3-methylfuran C5 H6 O 930-27-8 82(2) 90 12 1.102 10
3-methylthiophene C5 H6 S 616-44-4 88(0) 96(0) 12 1.095 10
(Z)-pent-3-en-1-yne C5 H6 1574-40-9 89(2) 97 12 1.094 10
furan-2-ylmethanol C5 H6 O2 98-00-0 111(2) 119 12 1.075 10
(E)-pent-3-en-1-yne C5 H6 2004-69-5 94(2) 102 12 1.088 10
1-penten-4-yne C5 H6 871-28-3 86(2) 94 12 1.097 10
oxane-2,6-dione C5 H6 O3 108-55-4 106(2) 114 12 1.078 10
1-methylpyrrole C5 H7 N 96-54-8 82(0) 91(0) 12 1.101 10

36
ethyl 2-cyanoacetate C5 H7 NO2 105-56-6 117(2) 126 12 1.071 10
pent-1-yne C5 H8 627-19-0 99(2) 108 12 1.084 10
2-methylbuta-1,3-diene C5 H8 78-79-5 94(0) 94(0) 103(0) 12 1.088 10 -0.964 9 0.0075 9
cyclopentanone C5 H8 O 120-92-3 87(0) 95(0) 12 1.096 10
cyclopentene C5 H8 142-29-0 73(0) 81(0) 12 1.114 10
ethyl prop-2-enoate C5 H8 O2 140-88-5 112(1) 120(0) 12 1.074 10
methyl 2-methylprop-2-enoate C5 H8 O2 80-62-6 108(0) 107(0) 116(0) 12 1.077 10 -2.550 9 0.0325 9
(3E)-penta-1,3-diene C5 H8 2004-70-8 92(2) 92(2) 100(2) 12 1.089 10 -0.995 9 0.0077 9
(3Z)-penta-1,3-diene C5 H8 1574-41-0 89(0) 88(0) 97(0) 12 1.094 10 -1.238 9 0.0120 9
penta-1,4-diene C5 H8 591-93-5 96(7) 95(8) 104(8) 12 1.083 10 -0.825 9 0.0049 9
pentane-2,4-dione C5 H8 O2 123-54-6 106(0) 114(0) 12 1.078 10

spiropentane C5 H8 157-40-4 80(2) 88 12 1.104 10
3-methyl-1,2-butadiene C5 H8 598-25-4 95(3) 94(3) 103(3) 12 1.086 10 -0.998 9 0.0084 9
2,3-pentadiene C5 H8 591-96-8 94(4) 94(4) 103(4) 12 1.091 10 -0.977 9 0.0074 9
1,2-pentadiene C5 H8 591-95-7 92(0) 92(0) 101(0) 12 1.090 10 -1.233 9 0.0111 9
pent-2-yne C5 H8 627-21-4 90(2) 99 12 1.092 10
3-methyl-1-butyne C5 H8 598-23-2 99(2) 108 12 1.084 10
penta-1,3-diene C5 H8 504-60-9 94(2) 102 12 1.088 10
prop-2-enyl acetate C5 H8 O2 591-87-7 110(2) 108(2) 118 12 1.076 10 -2.768 9 0.0371 9
pentanedial C5 H8 O2 111-30-8 125(3) 133 12 1.067 10

37
2-hydroxyethyl prop-2-enoate C5 H8 O3 818-61-1 138(3) 146 12 1.060 10
methyl 3-oxobutanoate C5 H8 O3 105-45-3 119(1) 127(1) 12 1.070 10
3-methylbut-3-en-2-one C5 H8 O 814-78-8 96(2) 95(2) 104 12 1.087 10 -2.441 9 0.0309 9
ethenyl propanoate C5 H8 O2 105-38-4 112(1) 111(1) 120(1) 12 1.075 10 -2.466 9 0.0313 9
2,2-dimethylpropanenitrile C5 H9 N 630-18-2 116(2) 125 12 1.072 10
2-aminopentanedioic acid C5 H9 NO4 56-86-0 166(3) 174 12 1.050 10
pentanenitrile C5 H9 N 110-59-8 114(2) 122 12 1.073 10
1-methyl-2-pyrrolidinone C5 H9 NO 872-50-4 95(1) 103(1) 12 1.088 10
2-isocyano-2-methylpropane C5 H9 N 7188-38-7 112(2) 120 12 1.074 10
morpholine-4-carbaldehyde C5 H9 NO2 4394-85-8 133(0) 142(0) 12 1.062 10
(1E)-1-fluoro-1-pentene C5 H9 F 66213-84-1 106(2) 114 12 1.079 10

(1Z)-1-fluoro-1-pentene C5 H9 F 66213-83-0 106(2) 114 12 1.079 10
1,1-dimethylcyclopropane C5 H10 1630-94-0 99(2) 107 12 1.084 10
pent-1-ene C5 H10 109-67-1 103(3) 102(3) 111(3) 12 1.079 10 -1.113 9 0.0105 9
2,2-dimethylpropanal C5 H10 O 630-19-3 116(2) 124 12 1.072 10
pentan-2-one C5 H10 O 107-87-9 115(3) 113(4) 123(4) 12 1.071 10 -3.764 9 0.0533 9
3-methylbut-1-ene C5 H10 563-45-1 105(6) 105(7) 114(7) 12 1.082 10 -0.985 9 0.0086 9
3-methylbutanoic acid C5 H10 O2 503-74-2 128(0) 136(0) 12 1.065 10
pentan-3-one C5 H10 O 96-22-0 122(0) 120(0) 130(0) 12 1.068 10 -3.694 9 0.0551 9
butyl formate C5 H10 O2 592-84-7 125(0) 133(0) 12 1.067 10

38
cyclopentane C5 H10 287-92-3 75(0) 83(0) 12 1.112 10
ethyl (2S)-2-hydroxypropanoate C5 H10 O3 13171-69-2 138(0) 147(0) 12 1.060 10
ethyl propanoate C5 H10 O2 105-37-3 127(3) 135 12 1.066 10
2-methylpropyl formate C5 H10 O2 542-55-2 125(1) 124(1) 133(1) 12 1.067 10 -2.448 9 0.0325 9
tert-butyl formate C5 H10 O2 762-75-4 125(4) 134(4) 12 1.068 10
pentanoic acid C5 H10 O2 109-52-4 130(0) 138(0) 12 1.064 10
propyl acetate C5 H10 O2 109-60-4 128(0) 126(0) 136(0) 12 1.065 10 -3.171 9 0.0431 9
[(2S)-oxolan-2-yl]methanol C5 H10 O2 97-99-4 131(3) 140 12 1.063 10
methyl butanoate C5 H10 O2 623-42-7 126(0) 125(0) 135(0) 12 1.066 10 -3.202 9 0.0441 9
(Z)-pent-2-ene C5 H10 627-20-3 94(4) 94(5) 102(5) 12 1.086 10 -1.149 9 0.0104 9
(E)-pent-2-ene C5 H10 646-04-8 102(2) 102(2) 110(2) 12 1.080 10 -1.148 9 0.0103 9

cyclopentanol C5 H10 O 96-41-3 97(2) 105 12 1.086 10
2-methyltetrahydrofuran C5 H10 O 25265-68-3 92(6) 101(7) 12 1.095 10
3-methylbutan-2-one C5 H10 O 563-80-4 104(2) 102(2) 112 12 1.080 10 -3.696 9 0.0674 9
thiane C5 H10 S 1613-51-0 101(1) 109(1) 11 1.083 10
(1R,2S)-1,2-dimethylcyclopropane C5 H10 930-18-7 95(2) 103 12 1.088 10
(1R,2R)-1,2-dimethylcyclopropane C5 H10 2402-06-4 97(2) 106 12 1.085 10
ethylcyclopropane C5 H10 1191-96-4 90(2) 98 12 1.093 10
1-methylcyclobutane C5 H10 598-61-8 85(2) 93 12 1.098 10
2-methylbut-1-ene C5 H10 563-46-2 102(2) 101(2) 110 12 1.082 10 -1.060 9 0.0093 9

39
2-methylbut-2-ene C5 H10 513-35-9 97(2) 96(2) 105 12 1.086 10 -1.272 9 0.0121 9
propan-2-yl acetate C5 H10 O2 108-21-4 123(0) 122(0) 131(0) 12 1.068 10 -2.741 9 0.0358 9
methyl 2-methylpropanoate C5 H10 O2 547-63-7 121(2) 119(3) 129 12 1.069 10 -2.857 9 0.0382 9
3-methylthiolane 1,1-dioxide C5 H10 O2 S 872-93-5 130(3) 138 12 1.064 10
2-methylbutanal C5 H10 O 96-17-3 115(1) 114(1) 124(1) 12 1.072 10 -3.092 9 0.0447 9
3-methylbutanal C5 H10 O 590-86-3 117(1) 115(1) 125(1) 12 1.072 10 -3.137 9 0.0456 9
2-methylthiolane C5 H10 S 1795-09-1 106(1) 114(1) 12 1.079 10
pentanal C5 H10 O 110-62-3 118(1) 116(1) 126(1) 12 1.070 10 -3.570 9 0.0529 9
1-bromopentane C5 H11 Br 110-53-2 124(2) 132 12 1.067 10
1-chloro-3-methylbutane C5 H11 Cl 107-84-6 126(3) 134 12 1.066 10
1-chloropentane C5 H11 Cl 543-59-9 124(1) 132(1) 12 1.067 10

1-methylpyrrolidine C5 H11 N 120-94-5 95(2) 95(2) 103 12 1.088 10 -1.527 9 0.0075 9
piperidine C5 H11 N 110-89-4 118(2) 117(3) 126 12 1.071 10 -2.044 9 0.0248 9
1-fluoro-2-methylbutane C5 H11 F 33965-74-1 120(2) 128 12 1.069 10
1-bromo-3-methylbutane C5 H11 Br 107-82-4 126(3) 134 12 1.066 10
(2S)-1-bromo-2-methylbutane C5 H11 Br 534-00-9 128(3) 136 12 1.065 10
(2R)-1-bromo-2-methylbutane C5 H11 Br 10422-35-2 126(3) 134 12 1.066 10
1-bromo-2,2-dimethylpropane C5 H11 Br 630-17-1 126(3) 134 12 1.066 10
2-bromo-3-methylbutane C5 H11 Br 18295-25-5 126(3) 134 12 1.066 10

40
2-fluoro-2-methylbutane C5 H11 F 661-53-0 120(2) 128 12 1.069 10
1-fluoropentane C5 H11 F 592-50-7 120(2) 129 12 1.069 10
N-tert-butylformamide C5 H11 NO 2425-74-3 118(2) 127 12 1.070 10
pentane-1,5-diol C5 H12 O2 111-29-5 137(1) 146(1) 12 1.061 10
pentan-1-ol C5 H12 O 71-41-0 124(2) 117(2) 132(2) 12 1.067(0.001) 10 -6.827 9 0.1810 9
2-methylbutan-1-ol C5 H12 O 137-32-6 123(1) 117(1) 132(1) 12 1.068 10 -6.916 9 0.1728 9
pentan-3-ol C5 H12 O 584-02-1 127(0) 123(0) 136(0) 12 1.065 10 -4.264 9 0.1054 9
2-(2-methoxyethoxy)ethanol C5 H12 O3 111-77-3 148(3) 156 12 1.056 10
2-methylbutane C5 H12 78-78-4 110(0) 110(0) 119(0) 12 1.075 10 -1.132 9 0.0097 9

pentane C5 H12 109-66-0 112(0) 111(0) 120(0) 12 1.074 10 -1.234 9 0.0118 9
1-ethoxypropane C5 H12 O 628-32-0 126(1) 135(1) 12 1.066 10
neopentane C5 H12 463-82-1 112(0) 112(0) 121(0) 12 1.074 10 -0.917 9 0.0075 9
1-methoxybutane C5 H12 O 628-28-4 127(3) 126(3) 135 12 1.065 10 -1.769 9 0.0197 9
2-methoxy-2-methylpropane C5 H12 O 1634-04-4 125(2) 125(2) 134(2) 12 1.067 10 -1.702 9 0.0185 9
3-methylbutane-1-thiol C5 H12 S 541-31-1 133(3) 141 12 1.063 10
(2R)-pentan-2-ol C5 H12 O 31087-44-2 124(2) 133 12 1.067 10
(2S)-pentan-2-ol C5 H12 O 26184-62-3 124(2) 133 12 1.067 10

41
ethoxymethoxyethane C5 H12 O2 462-95-3 124(2) 122(3) 132 12 1.067 10 -2.468 9 0.0307 9
2,2-dimethylpropan-1-ol C5 H12 O 75-84-3 125(1) 119(1) 134(1) 12 1.067 10 -6.779 9 0.1723 9
2-propoxyethanol C5 H12 O2 2807-30-9 135(3) 143 12 1.062 10
1-methoxy-2-methylpropane C5 H12 O 625-44-5 123(2) 123(3) 132 12 1.067 10 -1.691 9 0.0186 9
1-methylsulfanylbutane C5 H12 S 628-29-5 132(1) 130(1) 140(1) 12 1.063 10 -4.050 9 0.0587 9
2-methoxybutane C5 H12 O 6795-87-5 128(1) 127(1) 136(1) 12 1.066(0.001) 10 -1.686 9 0.0185 9
2,2-dimethylpropane-1,3-diol C5 H12 O2 126-30-7 139(1) 148(1) 12 1.060 10
2,2-bis(hydroxymethyl)propane-1,3-diol C5 H12 O4 115-77-5 165(0) 173(0) 12 1.050 10
pentane-2,4-diol C5 H12 O2 625-69-4 140(3) 148(3) 12 1.059(0.001) 10
pentane-2-thiol C5 H12 S 2084-19-7 133(1) 132(1) 142(1) 12 1.063 10 -3.070 9 0.0302 9

pentan-3-amine C5 H13 N 616-24-0 133(3) 141 12 1.062 10
N-ethylpropan-1-amine C5 H13 N 20193-20-8 130(3) 138 12 1.064 10
N-ethyl-N-methylethanamine C5 H13 N 616-39-7 128(2) 128(2) 136(2) 12 1.064 10 -1.558 9 0.0140 9
2-[2-hydroxyethyl(methyl)amino]ethanol C5 H13 NO2 105-59-9 153(1) 161(1) 12 1.055 10
pentan-1-amine C5 H13 N 110-58-7 132(0) 131(0) 140(0) 12 1.063 10 -2.851 9 0.0374 9
pentane-1,5-diamine C5 H14 N2 462-94-2 153(1) 161(2) 12 1.054 10
1,2,3,4,5,6-hexafluorobenzene C6 F6 392-56-3 147(1) 145(1) 155(1) 12 1.056 10 -2.634 9 0.0364 9
1,2,3,4,5,6-hexachlorobenzene C6 Cl6 118-74-1 167(0) 175(0) 12 1.050 10
1-chloro-2,3,4,5,6-pentafluorobenzene C6 F5 Cl 344-07-0 150(3) 158 12 1.055 10

42
1,2,3,4,5-pentafluorobenzene C6 HF5 363-72-4 135(3) 143 12 1.062 10
2,3,4,5,6-pentafluorophenol C6 HF5 O 771-61-9 156(1) 165(1) 12 1.053 10
1,2,3,4-tetrafluorobenzene C6 H2 F4 551-62-2 122(2) 131 12 1.068 10
1,3,5-hexatriyne C6 H2 3161-99-7 96(2) 104 12 1.087 10
1,2,4-trichlorobenzene C6 H3 Cl3 120-82-1 121(0) 129(0) 12 1.069 10
1,2,4-trifluorobenzene C6 H3 F3 367-23-7 110(2) 119 12 1.075 10
1,3,5-trifluorobenzene C6 H3 F3 372-38-3 110(2) 119 12 1.075 10
1-chloro-2,4-dinitrobenzene C6 H3 ClN2 O4 97-00-7 180(23) 189(24) 12 1.051 10
1,2-dichloro-4-nitrobenzene C6 H3 Cl2 NO2 99-54-7 153(8) 162(8) 12 1.056 10

1,3,5-trinitrobenzene C6 H3 N3 O6 99-35-4 190(15) 199(16) 12 1.046 10
1,2-dibromobenzene C6 H4 Br2 583-53-9 116(10) 124(10) 12 1.071(0.006) 10
1,2-dichlorobenzene C6 H4 Cl2 95-50-1 105(1) 114(0) 12 1.079 10
1,2-difluorobenzene C6 H4 F2 367-11-3 98(2) 107 12 1.084 10
1,3-dibromobenzene C6 H4 Br2 108-36-1 109(0) 117(0) 12 1.076 10

43
1-chloro-2-nitrobenzene C6 H4 ClNO2 25167-93-5 128(2) 136(2) 12 1.064 10
pyridine-3-carbonitrile C6 H4 N2 100-54-9 91(2) 100 12 1.091 10
1,3-dinitrobenzene C6 H4 N2 O4 99-65-0 144(3) 152 12 1.058 10
cyclohexa-2,5-diene-1,4-dione C6 H4 O2 106-51-4 99(0) 108(0) 12 1.084 10
3-chlorophenol C6 H5 ClO 108-43-0 110(2) 118 12 1.076 10

bromobenzene C6 H5 Br 108-86-1 91(1) 99(1) 12 1.090 10
chlorobenzene C6 H5 Cl 108-90-7 90(0) 98(0) 12 1.093 10
fluorobenzene C6 H5 F 462-06-6 86(0) 85(0) 94(0) 12 1.097 10 -1.784 9 0.0189 9
iodobenzene C6 H5 I 591-50-4 92(2) 101 12 1.090 10
nitrobenzene C6 H5 NO2 98-95-3 114(5) 123(5) 11 1.075 10
3,5-dichloroaniline C6 H5 Cl2 N 626-43-7 131(3) 140 12 1.063 10
4-chlorophenol C6 H5 ClO 106-48-9 110(2) 118 12 1.076 10
pyridine-3-carboxylic acid C6 H5 NO2 55-22-1 92(2) 101 12 1.090 10
trichloro(phenyl)silane C6 H5 Cl3 Si 98-13-5 146(0) 155(0) 12 1.058(0.001) 10

44
2-chloroaniline C6 H6 ClN 95-51-2 117(2) 125 12 1.071 10
benzene-1,3-diol C6 H6 O2 108-46-3 115(2) 124 12 1.072 10
benzene C6 H6 71-43-2 74(0) 74(0) 82(0) 11 1.112 10 -1.500 9 0.0150 9
benzenethiol C6 H6 S 108-98-5 96(0) 105(0) 12 1.086 10
phenol C6 H6 O 108-95-2 95(1) 104(1) 12 1.088 10
4-nitroaniline C6 H6 N2 O2 100-01-6 146(10) 155(11) 12 1.060 10
4-chloroaniline C6 H6 ClN 106-47-8 117(2) 125 12 1.071 10
hexa-1,5-diyne C6 H6 628-16-0 108(2) 116 12 1.077 10
benzene-1,2-diol C6 H6 O2 120-80-3 112(2) 120 12 1.074 10
benzene-1,2,3-triol C6 H6 O3 87-66-1 135(3) 143 12 1.062 10
benzene-1,4-diol C6 H6 O2 123-31-9 115(0) 124(0) 12 1.072 10

2-methylpyridine C6 H7 N 109-06-8 92(0) 100(0) 12 1.091 10
aniline C6 H7 N 62-53-3 101(2) 99(2) 109(2) 11 1.083 10 -3.867 9 0.0500 9
dimethyl (Z)-but-2-enedioate C6 H8 O4 624-48-6 159(3) 167 12 1.052 10
phenylhydrazine C6 H8 N2 100-63-0 115(2) 123 12 1.072 10
cyclohexa-1,4-diene C6 H8 628-41-1 87(0) 95(0) 12 1.096 10
cyclohexa-1,3-diene C6 H8 592-57-4 86(1) 95(1) 12 1.097 10
(3E)-hexa-1,3,5-triene C6 H8 821-07-8 106(2) 114 12 1.079 10

45
1-methylcyclopenta-1,3-diene C6 H8 26519-91-5 94(2) 93(2) 102 12 1.089 10 -1.620 9 0.0183 9
(3Z)-1,3,5-hexatriene C6 H8 2612-46-6 106(2) 114 12 1.079 10
2,5-dimethylthiophene C6 H8 S 638-02-8 105(5) 113(6) 12 1.076 10
2-ethylthiophene C6 H8 S 872-55-9 109(11) 117(11) 12 1.071 10
benzene-1,2-diamine C6 H8 N2 95-54-5 126(3) 134 12 1.066 10
hex-1-yne C6 H10 693-02-7 123(2) 131 12 1.068 10
3,3-dimethylbut-1-yne C6 H10 917-92-0 115(2) 124 12 1.072 10

cyclohexanone C6 H10 O 108-94-1 110(5) 118(5) 12 1.074 10
cyclohexene C6 H10 110-83-8 93(0) 101(0) 12 1.089 10
diethyl oxalate C6 H10 O4 95-92-1 157(3) 165 12 1.053 10
4-methylpent-3-en-2-one C6 H10 O 141-79-7 140(1) 149(1) 12 1.059 10
ethyl 3-oxobutanoate C6 H10 O3 141-97-9 140(1) 148(1) 12 1.059 10
2-acetyloxyethyl acetate C6 H10 O4 111-55-7 157(3) 165 12 1.053 10
hexa-1,5-diene C6 H10 592-42-7 111(2) 110(2) 119 12 1.075 10 -1.592 9 0.0159 9
4-methylpenta-1,3-diene C6 H10 926-56-7 115(2) 123 12 1.072 10
(3E)-2-methylpenta-1,3-diene C6 H10 926-54-5 117(2) 116(2) 125(2) 12 1.071(0.001) 10 -1.627 9 0.0157 9

46
1-methylcyclopentene C6 H10 693-89-0 92(0) 92(0) 100(0) 12 1.090 10 -1.732 9 0.0195 9
1,2-hexadiene C6 H10 592-44-9 120(2) 119(3) 128 12 1.069 10 -1.995 9 0.0222 9
(3Z)-1,3-hexadiene C6 H10 14596-92-0 110(2) 118 12 1.076 10
(3E)-1,3-hexadiene C6 H10 20237-34-7 112(2) 112(2) 121(2) 12 1.075(0.002) 10 -1.636 9 0.0156 9
(4Z)-hexa-1,4-diene C6 H10 7318-67-4 110(2) 118 12 1.076 10
(4E)-hexa-1,4-diene C6 H10 7319-00-8 111(1) 110(2) 119(2) 12 1.075(0.001) 10 -1.589 9 0.0150 9
2,3-hexadiene C6 H10 592-49-4 116(2) 124 12 1.072 10
(2E,4E)-hexa-2,4-diene C6 H10 5194-51-4 118(3) 117(4) 126(4) 12 1.071(0.002) 10 -1.574 9 0.0130 9
(2Z,4E)-hexa-2,4-diene C6 H10 5194-50-3 109(2) 109(2) 118 12 1.076 10 -1.701 9 0.0167 9

(2Z,4Z)-hexa-2,4-diene C6 H10 6108-61-8 109(2) 118 12 1.076 10
4-methyl-1,2-pentadiene C6 H10 13643-05-5 115(2) 123 12 1.072 10
(3Z)-3-methylpenta-1,3-diene C6 H10 2787-45-3 116(2) 125(2) 12 1.071(0.001) 10
(3Z)-2-methylpenta-1,3-diene C6 H10 1501-60-6 115(2) 123 12 1.072 10
(3E)-3-methylpenta-1,3-diene C6 H10 2787-43-1 115(2) 123 12 1.072 10
3-methylpenta-1,4-diene C6 H10 1115-08-8 122(2) 122(3) 130 12 1.068 10 -1.505 9 0.0137 9
2-methyl-2,3-pentadiene C6 H10 3043-33-2 122(2) 130 12 1.068 10

47
3-methylidenepent-1-ene C6 H10 3404-63-5 122(2) 130 12 1.068 10
2,3-dimethylbuta-1,3-diene C6 H10 513-81-5 122(2) 122(3) 130 12 1.068 10 -1.749 9 0.0184 9
hex-2-yne C6 H10 764-35-2 112(2) 121 12 1.074 10
hex-3-yne C6 H10 928-49-4 110(2) 118 12 1.076 10
3-methyl-1-pentyne C6 H10 922-59-8 121(2) 130 12 1.069 10
4-methyl-1-pentyne C6 H10 7154-75-8 121(2) 130 12 1.069 10
4-methylpent-2-yne C6 H10 21020-27-9 115(2) 124 12 1.072 10
2-(prop-2-enoxymethyl)oxirane C6 H10 O2 90907-93-0 131(3) 140 12 1.063 10
dimethyl butanedioate C6 H10 O4 106-65-0 168(3) 176 12 1.049 10
oxepan-2-one C6 H10 O2 502-44-3 114(0) 122(0) 12 1.073 10
1-acetyloxyethyl acetate C6 H10 O4 542-10-9 149(3) 158 12 1.056 10

2-hydroxyethyl 2-methylprop-2-enoate C6 H10 O3 868-77-9 156(3) 164 12 1.053 10
(E)-2-methylpent-2-enal C6 H10 O 14250-96-5 129(3) 138 12 1.064 10
propanoyl propanoate C6 H10 O3 123-62-6 143(0) 151(0) 12 1.058 10
propyl prop-2-enoate C6 H10 O2 925-60-0 149(3) 147(3) 157 12 1.056 10 -3.545 9 0.0558 9
4-methylpentanenitrile C6 H11 N 542-54-1 135(3) 143 12 1.062 10
azepan-2-one C6 H11 NO 105-60-2 128(3) 136(3) 12 1.064 10
chlorocyclohexane C6 H11 Cl 542-18-7 115(3) 124(3) 12 1.074 10
fluorocyclohexane C6 H11 F 372-46-3 108(2) 117 12 1.077 10
hexanenitrile C6 H11 N 628-73-9 137(3) 145 12 1.061 10

48
N-prop-2-enylprop-2-en-1-amine C6 H11 N 124-02-7 130(3) 138 12 1.064 10
hexan-2-one C6 H12 O 591-78-6 141(2) 138(2) 149(2) 12 1.058 10 -5.213 9 0.0794 9
1-ethenoxybutane C6 H12 O 111-34-2 132(3) 140 12 1.063 10
cyclohexane C6 H12 110-82-7 98(1) 106(1) 12 1.086 10
4-hydroxy-4-methylpentan-2-one C6 H12 O2 123-42-2 152(0) 160(0) 12 1.055 10
ethyl butanoate C6 H12 O2 105-54-4 148(1) 157(1) 12 1.056 10
hexanoic acid C6 H12 O2 142-62-1 153(0) 161(0) 12 1.054 10
2-methylpropyl acetate C6 H12 O2 110-19-0 147(1) 145(1) 155(1) 12 1.057 10 -4.168 9 0.0593 9
tert-butyl acetate C6 H12 O2 540-88-5 147(0) 156(0) 12 1.057 10
2,4,6-trimethyl-1,3,5-trioxane C6 H12 O3 123-63-7 140(3) 138(3) 149 12 1.059 10 -4.071 9 0.0595 9
pentyl formate C6 H12 O2 638-49-3 148(0) 145(0) 156(0) 12 1.056 10 -5.052 9 0.0758 9
[(2S)-butan-2-yl] acetate C6 H12 O2 105-46-4 147(0) 155(0) 12 1.057 10
cyclohexanol C6 H12 O 108-93-0 122(4) 130(4) 12 1.067 10
hex-1-ene C6 H12 592-41-6 126(2) 126(2) 134(2) 12 1.065 10 -1.722 9 0.0166 9
3,3-dimethylbutan-2-one C6 H12 O 75-97-8 135(0) 133(0) 143(0) 12 1.062 10 -4.027 9 0.0586 9
butyl acetate C6 H12 O2 123-86-4 148(4) 156(4) 12 1.055 10
methyl pentanoate C6 H12 O2 624-24-8 149(3) 157 12 1.056 10
(2S,5R)-2,5-dimethyltetrahydrofuran C6 H12 O 1003-38-9 107(2) 116 12 1.077 10
4-methylpentan-2-one C6 H12 O 108-10-1 139(1) 136(1) 147(1) 12 1.060 10 -4.544 9 0.0674 9
cyclohexanethiol C6 H12 S 1569-69-3 117(2) 125 12 1.071 10

49
2-ethoxyethyl acetate C6 H12 O3 111-15-9 156(3) 165 12 1.053 10
(E)-hex-2-ene C6 H12 4050-45-7 126(3) 125(3) 134(3) 12 1.065 10 -1.649 9 0.0156 9
methylcyclopentane C6 H12 96-37-7 101(0) 101(0) 110(0) 12 1.082 10 -1.572 9 0.0142 9
1-ethyl-1-methylcyclopropane C6 H12 53778-43-1 118(2) 126 12 1.070 10
(1S,2R)-1-ethyl-2-methylcyclopropane C6 H12 19781-68-1 115(2) 123 12 1.072 10
(1R,2S)-1-ethyl-2-methylcyclopropane C6 H12 19781-69-2 115(2) 123 12 1.072 10
1,1,2-trimethylcyclopropane C6 H12 4127-45-1 117(2) 125 12 1.071 10
1-cyclopropylpropane C6 H12 2415-72-7 113(2) 121 12 1.074 10
isopropylcyclopropane C6 H12 3638-35-5 118(2) 126 12 1.070 10
(1R,2S)-1,2-dimethylcyclobutane C6 H12 15679-01-3 110(2) 119 12 1.075 10
(1R,2R)-1,2-dimethylcyclobutane C6 H12 15679-02-4 110(2) 119 12 1.075 10

cis-1,3-dimethylcyclobutane C6 H12 2398-09-6 110(2) 119 12 1.075 10
trans-13-dimethylcyclobutane C6 H12 2398-10-9 110(2) 119 12 1.075 10
ethylcyclobutane C6 H12 4806-61-5 108(2) 116 12 1.077 10
(Z)-hex-2-ene C6 H12 7688-21-3 120(3) 119(3) 128(3) 12 1.068 10 -1.848 9 0.0190 9
(Z)-hex-3-ene C6 H12 7642-09-3 118(4) 118(4) 127(4) 12 1.069 10 -1.780 9 0.0187 9
(E)-hex-3-ene C6 H12 13269-52-8 128(3) 127(3) 136(3) 12 1.064 10 -1.665 9 0.0162 9
2-methylpent-1-en C6 H12 763-29-1 129(2) 128(2) 137(2) 12 1.064 10 -1.777 9 0.0181 9
3-methylpent-1-ene C6 H12 760-20-3 136(3) 136(3) 144(3) 12 1.060 10 -1.489 9 0.0137 9
4-methylpent-1-ene C6 H12 691-37-2 120(2) 120(3) 128(3) 12 1.068 10 -1.704 9 0.0163 9

50
(Z)-4-methylpent-2-ene C6 H12 691-38-3 128(3) 127(4) 136(4) 12 1.064 10 -1.607 9 0.0160 9
(E)-4-methylpent-2-ene C6 H12 674-76-0 130(7) 130(7) 138(7) 12 1.065(0.005) 10 -1.447 9 0.0130 9
2-methylpent-2-en C6 H12 625-27-4 120(3) 120(3) 129(3) 12 1.068 10 -1.702 9 0.0169 9
(Z)-3-methylpent-2-ene C6 H12 922-62-3 121(3) 120(4) 129(4) 12 1.067 10 -1.845 9 0.0196 9
(E)-3-methylpent-2-ene C6 H12 616-12-6 118(0) 118(0) 127(0) 12 1.070 10 -1.712 9 0.0169 9
2,3-dimethylbut-1-ene C6 H12 563-78-0 126(11) 126(12) 135(12) 12 1.070 10 -1.624 9 0.0162 9
2,3-dimethylbut-2-ene C6 H12 563-79-1 117(2) 116(2) 125(2) 12 1.070 10 -2.051 9 0.0184 9
3,3-dimethylbut-1-ene C6 H12 558-37-2 118(2) 118(3) 126 12 1.070 10 -1.317 9 0.0122 9
2-ethylbut-1-ene C6 H12 760-21-4 122(5) 121(5) 130(5) 12 1.070 10 -1.898 9 0.0199 9
hexanal C6 H12 O 66-25-1 142(3) 139(4) 151(4) 12 1.057 10 -5.309 9 0.0832 9
hexan-3-one C6 H12 O 589-38-8 145(2) 143(2) 154(2) 12 1.057 10 -4.939 9 0.0761 9

3-methylpentan-2-one C6 H12 O 565-61-7 135(3) 133(3) 143 12 1.062 10 -4.653 9 0.0698 9
propyl propanoate C6 H12 O2 106-36-5 148(1) 145(1) 156(1) 12 1.056 10 -4.865 9 0.0718 9
1-methoxypropan-2-yl acetate C6 H12 O3 108-65-6 160(3) 169 12 1.052 10
1,4-diazabicyclo[2.2.2]octane C6 H12 N2 280-57-9 110(2) 119 12 1.075 10
cyclohexanamine C6 H13 N 108-91-8 125(3) 133 12 1.067 10
1-bromohexane C6 H13 Br 111-25-1 149(3) 157 12 1.056 10
3-fluorohexane C6 H13 F 52688-75-2 143(3) 151 12 1.058 10
1-fluorohexane C6 H13 F 373-14-8 143(3) 152 12 1.058 10
1-methylpiperidine C6 H13 N 139252-84-9 139(3) 147 12 1.060 10

51
N-ethyl-2-methylprop-2-en-1-amine C6 H13 N 18328-90-0 140(0) 138(0) 148(0) 12 1.059 10 -3.087 9 0.0402 9
azepane C6 H13 N 20025-60-9 109(0) 117(0) 12 1.076 10
1-iodohexane C6 H13 I 638-45-9 150(3) 158(3) 12 1.055 10
1,2-diethoxyethane C6 H14 O2 629-14-1 155(3) 153(3) 163 12 1.054 10 -3.998 9 0.0556 9
(4S)-2-methylpentane-2,4-diol C6 H14 O2 107-41-5 165(1) 173(0) 12 1.051 10
3-methylpentan-1-ol C6 H14 O 20281-83-8 148(0) 144(0) 156(0) 12 1.056 10 -6.102 9 0.0967 9
1-ethoxybutane C6 H14 O 628-81-9 150(1) 158(0) 12 1.056 10
2-(2-ethoxyethoxy)ethanol C6 H14 O3 111-90-0 169(3) 177 12 1.049 10
1-methoxy-2-(2-methoxyethoxy)ethane C6 H14 O3 111-96-6 170(3) 178 12 1.049 10
2-propan-2-yloxypropane C6 H14 O 108-20-3 151(4) 150(4) 160(4) 12 1.054 10 -2.039 9 0.0212 9
2-butoxyethanol C6 H14 O2 111-76-2 158(0) 166(0) 12 1.053 10

hexane C6 H14 110-54-3 134(1) 133(1) 142(0) 12 1.062 10 -1.938 9 0.0192 9
(2S)-2,6-diaminohexanoic acid C6 H14 N2 O2 56-87-1 190(4) 198 12 1.044 10
1-propoxypropane C6 H14 O 111-43-3 148(3) 147(4) 156(4) 12 1.057 10 -2.540 9 0.0312 9
hexan-1-ol C6 H14 O 25917-35-5 147(3) 155(3) 12 1.056 10
2-ethoxy-2-methylpropane C6 H14 O 637-92-3 149(1) 157(1) 12 1.056 10
2-methoxy-2-methyl-butane C6 H14 O 994-05-8 152(0) 151(0) 160(0) 12 1.055 10 -2.499 9 0.0297 9
2-propan-2-ylsulfanylpropane C6 H14 S 625-80-9 162(1) 159(1) 170(1) 12 1.051 10 -4.101 9 0.0586 9
2-[2-(2-hydroxyethoxy)ethoxy]ethanol C6 H14 O4 676-18-6 184(4) 192 12 1.045 10
hexane-1-thiol C6 H14 S 111-31-9 158(3) 166(3) 12 1.052 10

52
hexane-2-thiol C6 H14 S 1679-06-7 156(3) 164 12 1.053 10
3-methylpentane C6 H14 96-14-0 132(1) 132(2) 140(2) 12 1.062 10 -1.689 9 0.0133 9
2-methylpentane C6 H14 107-83-5 134(1) 133(1) 142(1) 12 1.062 10 -1.804 9 0.0185 9
2,2-dimethylbutane C6 H14 75-83-2 133(1) 132(1) 141(1) 12 1.062 10 -1.730 9 0.0176 9
2,3-dimethylbutane C6 H14 79-29-8 131(1) 130(1) 139(1) 12 1.063 10 -1.545 9 0.0079 9
1,1-diethoxyethane C6 H14 O2 105-57-7 153(3) 152(3) 162 12 1.054 10 -3.069 9 0.0407 9
2-ethylbutan-1-ol C6 H14 O 97-95-0 146(1) 132(1) 155(1) 12 1.057 10 -11.291 9 0.3188 9
hexane-1,6-diol C6 H14 O2 629-11-8 160(1) 168(1) 12 1.052 10
hexan-2-ol C6 H14 O 626-93-7 149(1) 132(1) 157(1) 12 1.056 10 -13.579 9 0.3695 9
hexan-3-ol C6 H14 O 623-37-0 149(2) 143(2) 157(2) 12 1.056 10 -5.586 9 0.1483 9
2-methylpentane-2,4-diol C6 H14 O2 5683-44-3 160(3) 169 12 1.052 10

1-methoxypentane C6 H14 O 628-80-8 150(3) 149(3) 158 12 1.055 10 -2.919 9 0.0367 9
1-methylsulfanylpentane C6 H14 S 1741-83-9 155(0) 164(0) 12 1.054 10
2-methylpentane-1,3-diol C6 H14 O2 149-31-5 161(1) 107(1) 170(1) 12 1.052 10 -32.871 9 0.8741 9
2-methylpentan-1-ol C6 H14 O 105-30-6 145(1) 153(0) 12 1.057 10
2-piperazin-1-ylethanol C6 H14 N2 O 103-76-4 160(17) 168(18) 12 1.048 10
1-(propyldisulfanyl)propane C6 H14 S2 629-19-6 180(2) 188(2) 12 1.046 10
1-propylsulfanylpropane C6 H14 S 111-47-7 153(1) 161(0) 12 1.054 10

53
1-propylsulfonylpropane C6 H14 O2 S 598-03-8 180(4) 189 12 1.046 10
1-propoxypropan-2-ol C6 H14 O2 1569-01-3 160(3) 156(3) 168 12 1.052 10 -6.061 9 0.0955 9
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol C6 H14 O6 50-70-4 220(1) 229(1) 12 1.038 10
2-ethyl-2-(hydroxymethyl)propane-1,3-diol C6 H14 O3 77-99-6 174(1) 183(1) 12 1.048 10
1-Isopropoxy-2-propanol C6 H14 O2 223-533-2 162(3) 159(3) 170 12 1.051 10 -5.319 9 0.0824 9
N-propan-2-ylpropan-2-amine C6 H15 N 108-18-9 151(3) 150(3) 159 12 1.055 10 -2.290 9 0.0278 9
N-propylpropan-1-amine C6 H15 N 142-84-7 149(3) 147(3) 157 12 1.056 10 -3.960 9 0.0514 9
2,2’,2”-nitrilotriethanol C6 H15 NO3 102-71-6 189(0) 197(0) 12 1.044 10
N,N-diethylethanamine C6 H15 N 121-44-8 156(4) 155(4) 164(4) 12 1.053 10 -2.061 9 0.0200 9
6-aminohexan-1-ol C6 H15 NO 4048-33-3 168(3) 176 12 1.050 10
2-(diethylamino)ethanol C6 H15 NO 100-37-8 162(3) 157(3) 170 12 1.051 10 -7.768 9 0.1264 9

1-(2-hydroxypropylamino)propan-2-ol C6 H15 NO2 110-97-4 180(4) 188 12 1.046 10
N,N-dimethylbutan-1-amine C6 H15 N 927-62-8 151(2) 149(2) 159(2) 12 1.055 10 -2.824 9 0.0348 9
hexan-1-amine C6 H15 N 111-26-2 156(4) 154(4) 165(4) 12 1.052 10 -4.848 9 0.0722 9
triethylgallane C6 H15 Ga 1115-99-7 130(3) 126(3) 137 9 1.054 10 -5.735 9 0.0842 9
hexane-1,6-diamine C6 H16 N2 124-09-4 176(0) 184(0) 12 1.047 10
3-trimethoxysilylpropane-1-thiol C6 H16 O3 SSi 4420-74-0 210(4) 218 9 1.041 10
N,N,N’,N’-tetramethylethane-1,2-diamine C6 H16 N2 110-18-9 172(6) 170(6) 180(6) 12 1.047 10 -4.000 9 0.0544 9
2,2,4,4,6,6-hexamethyl-1,3,5,2,4,6- C6 H18 O3 Si3 541-05-9 238(1) 235(1) 246(1) 12 1.035 10 -6.570 9 0.0891 9
trioxatrisilinane
54
trimethyl(trimethylsilyloxy)silane C6 H18 OSi2 107-46-0 230(3) 230(3) 240(3) 11 1.039(0.006) 10 -4.050 9 0.0540 9
N’-[2-(2-aminoethylamino)ethyl]ethane-1,2- C6 H18 N4 112-24-3 205(4) 214 12 1.041 10
diamine
1,2,3,4,5-pentafluoro-6-methylbenzene C7 H3 F5 771-56-2 156(3) 164 12 1.053 10
1-chloro-2-nitro-4-(trifluoromethyl)benzene C7 H3 ClF3 NO2 121-17-5 184(14) 193(14) 12 1.048 10
1-nitro-3-(trifluoromethyl)benzene C7 H4 F3 NO2 98-46-4 166(14) 174(15) 12 1.053 10
benzonitrile C7 H5 N 100-47-0 101(2) 109 12 1.083 10
trichloromethylbenzene C7 H5 Cl3 98-07-7 138(0) 146(0) 12 1.060 10
trifluoromethylbenzene C7 H5 F3 98-08-8 122(0) 121(0) 130(0) 12 1.068 10 -2.695 9 0.0292 9
benzoyl chloride C7 H5 ClO 98-88-4 113(0) 121(0) 12 1.074 10
3H-1,3-benzothiazole-2-thione C7 H5 NS2 149-30-4 130(3) 138 12 1.064 10

isocyanatobenzene C7 H5 NO 103-71-9 108(7) 116(7) 12 1.074 10
N-methyl-N-(2,4,6-trinitrophenyl)nitramide C7 H5 N5 O8 479-45-8 238(5) 246 12 1.035 10
2-methyl-1,3,5-trinitrobenzene C7 H5 N3 O6 118-96-7 210(12) 218(12) 12 1.041 10
2,4-dichloro-1-methylbenzene C7 H6 Cl2 95-73-8 130(1) 138(1) 12 1.064 10
1,2-dichloro-4-methylbenzene C7 H6 Cl2 95-75-0 129(3) 138 12 1.064 10
benzaldehyde C7 H6 O 100-52-7 103(0) 112(0) 12 1.080 10
dichloromethylbenzene C7 H6 Cl2 98-87-3 121(2) 129 12 1.069 10
2-hydroxybenzaldehyde C7 H6 O2 90-02-8 124(2) 132 12 1.067 10
1,4-dibromo-2-methylbenzene C7 H6 Br2 615-59-8 143(3) 151 12 1.058 10

55
2,4-difluoro-1-methylbenzene C7 H6 F2 452-76-6 108(2) 116 12 1.077 10
1-methyl-2,4-dinitrobenzene C7 H6 N2 O4 121-14-2 167(3) 175 12 1.050 10
4-hydroxybenzaldehyde C7 H6 O2 123-08-0 126(3) 135 12 1.066 10
1-chloro-2-methyl-benzene C7 H7 Cl 95-49-8 113(1) 121(0) 12 1.073 10
1-chloro-4-methylbenzene C7 H7 Cl 106-43-4 113(1) 121(0) 12 1.073 10
1-fluoro-2-methyl-benzene C7 H7 F 95-52-3 108(2) 117 12 1.077 10
1-methoxy-2-nitrobenzene C7 H7 NO3 91-23-6 138(3) 146 12 1.060 10

1-chloro-3-methylbenzene C7 H7 Cl 108-41-8 114(2) 122 12 1.073 10
1-fluoro-3-methylbenzene C7 H7 F 352-70-5 107(2) 116 12 1.077 10
1-fluoro-4-methylbenzene C7 H7 F 352-32-9 107(2) 116 12 1.077 10
chloromethylbenzene C7 H7 Cl 100-44-7 102(16) 110(17) 12 1.073 10
1-iodo-4-methylbenzene C7 H7 I 624-31-7 122(2) 130 12 1.068 10
1-bromo-4-methyl-benzene C7 H7 Br 106-38-7 115(2) 123 12 1.072 10
1-methyl-4-nitrobenzene C7 H7 NO2 99-99-0 137(6) 146(7) 12 1.063 10

56
benzamide C7 H7 NO 55-21-0 119(0) 128(0) 12 1.070 10
N-phenylformamide C7 H7 NO 103-70-8 106(2) 115 12 1.078 10
bicyclo[2.2.1]hepta-2,5-diene C7 H8 121-46-0 97(2) 106 12 1.085 10
2-methylphenol C7 H8 O 95-48-7 119(0) 127(0) 12 1.070 10
methoxybenzene C7 H8 O 100-66-3 104(2) 112 12 1.080 10
toluene C7 H8 108-88-3 96(1) 95(1) 104(1) 12 1.087 10 -2.821 9 0.0342 9
2-methoxyphenol C7 H8 O2 90-05-1 123(2) 131 12 1.068 10
phenylmethanol C7 H8 O 100-51-6 103(0) 112(0) 12 1.081 10
cyclohepta-1,3,5-triene C7 H8 544-25-2 98(2) 106 12 1.085 10

methylsulfanylbenzene C7 H8 S 100-68-5 116(4) 125(4) 12 1.070 10
phenylmethanethiol C7 H8 S 100-53-8 132(3) 141 12 1.063 10
3-methylbenzenethiol C7 H8 S 108-40-7 121(2) 130 12 1.069 10
4-methoxyphenol C7 H8 O2 150-76-5 123(2) 132 12 1.067 10
dichloro-methyl-phenylsilane C7 H8 Cl2 Si 149-74-6 165(3) 174 12 1.052(0.003) 10
2-methylaniline C7 H9 N 95-53-4 122(0) 130(0) 11 1.068 10
N-methylaniline C7 H9 N 100-61-8 117(2) 125 12 1.071 10

57
2,4-dimethylpyridine C7 H9 N 108-47-4 113(2) 121 12 1.074 10
2,6-dimethylpyridine C7 H9 N 108-48-5 114(0) 122(0) 12 1.073 10
3,4-dimethylpyridine C7 H9 N 583-58-4 120(2) 129 12 1.069 10
phenylmethanamine C7 H9 N 100-46-9 118(0) 126(0) 12 1.071 10
3-ethylpyridine C7 H9 N 536-78-7 118(2) 126 12 1.071 10
cyclohepta-1,3-diene C7 H10 4054-38-0 109(2) 118 12 1.076 10
bicyclo[2.2.1]hept-2-ene C7 H10 498-66-8 104(2) 103(2) 113 12 1.080 10 -2.228 9 0.0267 9
prop-2-enyl 2-methylprop-2-enoate C7 H10 O2 96-05-9 136(3) 144 12 1.061 10
2-propylthiophene C7 H10 S 1551-27-5 130(8) 138(8) 12 1.061 10
cyclohex-3-ene-1-carbaldehyde C7 H10 O 100-50-5 122(1) 131(0) 12 1.068 10
2,3,5-trimethylthiophene C7 H10 S 1795-05-7 137(3) 145(3) 12 1.060 10

hept-1-yne C7 H12 628-71-7 143(3) 151 12 1.058 10
diethyl propanedioate C7 H12 O4 105-53-3 173(3) 182 12 1.048 10
1-ethylcyclopent-1-ene C7 H12 2146-38-5 119(2) 127 12 1.070 10
1,2-dimethylcyclopent-1-ene C7 H12 765-47-9 121(2) 129 12 1.069 10

58
(3R,4R)-3,4-dimethylcyclopent-1-ene C7 H12 56039-55-5 121(2) 129 12 1.069 10
(3R,4S)-3,4-dimethylcyclopent-1-ene C7 H12 53225-40-4 121(2) 129 12 1.069 10
(3R,5S)-3,5-dimethylcyclopent-1-ene C7 H12 30213-29-7 121(2) 129 12 1.069 10
(3R,5R)-3,5-dimethylcyclopent-1-ene C7 H12 61394-27-2 121(2) 129 12 1.069 10
hept-2-yne C7 H12 1119-65-9 138(3) 147 12 1.060 10
hept-3-yne C7 H12 2586-89-2 138(3) 147 12 1.060 10
3-methylhex-1-yne C7 H12 40276-93-5 144(3) 153 12 1.058 10
4-methylhex-1-yne C7 H12 52713-81-2 144(3) 153 12 1.058 10
5-methylhex-1-yne C7 H12 2203-80-7 144(3) 153 12 1.058 10

4-methylhex-2-yne C7 H12 20198-49-6 138(3) 146 12 1.060 10
5-methylhex-2-yne C7 H12 53566-37-3 138(3) 146 12 1.060 10
3-ethylpent-1-yne C7 H12 21020-26-8 144(3) 153 12 1.058 10
3,3-dimethylpent-1-yne C7 H12 918-82-1 144(3) 152 12 1.058 10
cycloheptene C7 H12 628-92-2 116(0) 124(0) 12 1.072 10
2-methylhex-3-yne C7 H12 36566-80-0 138(3) 146 12 1.060 10

59
bicyclo[2.2.1]heptane C7 H12 279-23-2 109(13) 109(14) 118(14) 12 1.083 10 -2.722 9 0.0309 9
2-hydroxypropyl 2-methylprop-2-enoate C7 H12 O3 923-26-2 181(4) 189 12 1.046 10
2-methylpropyl prop-2-enoate C7 H12 O2 106-63-8 171(3) 168(4) 179 12 1.049 10 -4.884 9 0.0705 9
propyl 2-methylprop-2-enoate C7 H12 O2 2210-28-8 151(3) 160 12 1.055 10
ethenyl 2,2-dimethylpropanoate C7 H12 O2 3377-92-2 157(3) 155(3) 165 12 1.053 10 -3.861 9 0.0538 9
2,4-dimethylpentan-3-one C7 H14 O 565-80-0 141(3) 138(3) 150 12 1.059 10 -5.182 9 0.0777 9
heptan-2-one C7 H14 O 110-43-0 165(3) 173(3) 12 1.050 10
heptan-3-one C7 H14 O 106-35-4 162(6) 171(6) 12 1.053 10
(1R,3S)-3-methylcyclohexan-1-ol C7 H14 O 5454-79-5 142(3) 150 12 1.059 10
(1S,3R)-3-methylcyclohexan-1-ol C7 H14 O 7443-55-2 142(3) 150 12 1.059 10
pentyl acetate C7 H14 O2 628-63-7 167(0) 176(0) 12 1.050 10

hept-1-ene C7 H14 592-76-7 131(18) 131(20) 140(20) 12 1.070 10 -2.641 9 0.0283 9
cycloheptane C7 H14 291-64-5 124(0) 132(0) 12 1.067 10
methyl hexanoate C7 H14 O2 106-70-7 174(3) 182 12 1.048 10
heptan-4-one C7 H14 O 123-19-3 162(6) 171(6) 12 1.053 10
methylcyclohexane C7 H14 108-87-2 127(1) 126(1) 136(0) 12 1.065 10 -2.111 9 0.0205 9
heptanoic acid C7 H14 O2 111-14-8 176(4) 184 12 1.047 10
3-methyl-1-butyl acetate C7 H14 O2 123-92-2 165(0) 162(0) 174(0) 12 1.050 10 -5.949 9 0.0899 9
ethylcyclopentane C7 H14 1640-89-7 125(0) 124(0) 134(0) 12 1.066 10 -2.642 9 0.0310 9
1,1-dimethylcyclopentane C7 H14 1638-26-2 129(4) 127(5) 137(4) 12 1.063 10 -2.446 9 0.0304 9

60
(1R,2S)-1,2-dimethylcyclopentane C7 H14 1192-18-3 129(4) 128(5) 138(4) 12 1.063 10 -2.824 9 0.0362 9
(1R,2R)-1,2-dimethylcyclopentane C7 H14 822-50-4 130(4) 128(5) 138(4) 12 1.063 10 -2.605 9 0.0326 9
(1R,3S)-1,3-dimethylcyclopentane C7 H14 2532-58-3 130(4) 129(5) 138(4) 12 1.063 10 -2.536 9 0.0310 9
(1R,3R)-1,3-dimethylcyclopentane C7 H14 1759-58-6 130(4) 128(5) 138(4) 12 1.063 10 -2.601 9 0.0325 9
(2Z)-hept-2-ene C7 H14 6443-92-1 139(0) 138(0) 147(0) 12 1.060 10 -2.745 9 0.0305 9
(2E)-hept-2-ene C7 H14 14686-13-6 149(5) 147(5) 157(5) 12 1.055(0.002) 10 -2.427 9 0.0249 9
(3Z)-hept-3-ene C7 H14 7642-10-6 137(1) 136(1) 146(1) 12 1.061 10 -2.778 9 0.0306 9
(3E)-hept-3-ene C7 H14 14686-14-7 147(5) 146(5) 155(5) 12 1.056(0.002) 10 -2.608 9 0.0269 9
2-methylhex-1-ene C7 H14 6094-02-6 149(0) 148(0) 158(0) 12 1.056 10 -2.573 9 0.0277 9
3-methylhex-1-ene C7 H14 3404-61-3 146(0) 145(0) 154(0) 12 1.057 10 -2.311 9 0.0237 9
4-methylhex-1-ene C7 H14 3769-23-1 144(1) 144(2) 153(2) 12 1.058 10 -2.391 9 0.0240 9

5-methylhex-1-ene C7 H14 3524-73-0 146(1) 146(1) 155(1) 12 1.057 10 -2.306 9 0.0229 9
2-methylhex-2-ene C7 H14 2738-19-4 144(3) 152 12 1.058 10
(2Z)-3-methylhex-2-ene C7 H14 10574-36-4 144(3) 152 12 1.058 10
(2E)-3-methylhex-2-ene C7 H14 20710-38-7 144(3) 152 12 1.058 10

61
2-ethylpent-1-ene C7 H14 3404-71-5 148(3) 147(3) 156 12 1.056 10 -2.734 9 0.0300 9
3-ethylpent-1-ene C7 H14 4038-04-4 145(3) 145(3) 154 12 1.057 10 -2.317 9 0.0239 9
2,3-dimethylpent-1-ene C7 H14 3404-72-6 147(3) 155 12 1.056 10
3-ethylpent-2-ene C7 H14 816-79-5 144(3) 152 12 1.058 10

(2Z)-3,4-dimethylpent-2-ene C7 H14 4914-91-4 143(3) 152 12 1.058 10
(2Z)-4,4-dimethylpent-2-ene C7 H14 762-63-0 143(3) 151 12 1.058 10
(2E)-4,4-dimethylpent-2-ene C7 H14 690-08-4 143(3) 151 12 1.058 10
2-methyl-3-methylidenepentane C7 H14 7357-93-9 147(3) 155 12 1.056 10
2,3,3-trimethylbut-1-ene C7 H14 594-56-9 150(3) 150(3) 159 12 1.055 10 -2.133 9 0.0232 9
(2E)-3,4-dimethylpent-2-ene C7 H14 4914-92-5 147(5) 155(5) 12 1.056(0.002) 10
heptanal C7 H14 O 111-71-7 165(4) 173(4) 12 1.049 10

62
hexyl formate C7 H14 O2 629-33-4 170(1) 178(1) 12 1.049 10
5-methylhexan-2-one C7 H14 O 110-12-3 159(3) 168 12 1.052 10
1-methylcyclohexan-1-ol C7 H14 O 590-67-0 143(1) 152(1) 12 1.058 10
2-methylcyclohexan-1-ol C7 H14 O 583-59-5 141(1) 149(1) 12 1.059 10
(1R,2R)-2-methylcyclohexan-1-ol C7 H14 O 7443-52-9 142(3) 150 12 1.059 10
cis-4-methylcyclohexan-1-ol C7 H14 O 7731-28-4 142(3) 150 12 1.059 10
trans-4-methylcyclohexan-1-ol C7 H14 O 7731-29-5 142(3) 150 12 1.059 10
3-methylhexanal C7 H14 O 19269-28-4 163(3) 160(3) 171 12 1.051 10 -5.449 9 0.0814 9
propyl 2-methylpropanoate C7 H14 O2 644-49-5 164(3) 161(3) 172 12 1.051 10 -5.482 9 0.0819 9
1-bromoheptane C7 H15 Br 629-04-9 170(1) 178(1) 12 1.049 10
1-fluoroheptane C7 H15 F 661-11-0 166(3) 174 12 1.050 10

N-methylcyclohexylamine C7 H15 N 100-60-7 144(3) 153 12 1.058 10
(2R)-heptan-2-ol C7 H16 O 6033-24-5 171(1) 179(1) 12 1.049 10
(3R)-heptan-3-ol C7 H16 O 589-82-2 172(2) 180(2) 12 1.049 10
heptane C7 H16 142-82-5 156(1) 155(1) 165(1) 12 1.053 10 -3.087 9 0.0370 9
heptan-1-ol C7 H16 O 111-70-6 170(3) 178(3) 12 1.048 10
3-ethylpentan-3-ol C7 H16 O 597-49-9 170(3) 179 12 1.049 10
2,4-dimethylpentan-3-ol C7 H16 O 600-36-2 170(3) 178 12 1.049 10
heptane-1-thiol C7 H16 S 1639-09-4 181(3) 189(4) 12 1.045 10
3-methylhexane C7 H16 589-34-4 156(2) 155(2) 164(2) 12 1.053 10 -2.611 9 0.0272 9

63
3,3-dimethylpentane C7 H16 562-49-2 157(1) 156(1) 165(1) 12 1.053 10 -2.596 9 0.0277 9
2-methylhexane C7 H16 591-76-4 156(1) 155(1) 164(1) 12 1.053 10 -2.538 9 0.0262 9
2,2,3-trimethylbutane C7 H16 464-06-2 154(1) 154(1) 163(1) 12 1.054 10 -2.453 9 0.0254 9
(3S)-3-methylhexane C7 H16 6131-24-4 164(3) 173 12 1.051(0.002) 10
2-methylhexan-1-ol C7 H16 O 624-22-6 170(0) 164(0) 179(0) 12 1.049 10 -9.623 9 0.1595 9
5-methylhexan-1-ol C7 H16 O 627-98-5 169(3) 162(4) 177 12 1.049 10 -7.326 9 0.1819 9
2-(pentyloxy)ethanol C7 H16 O2 6196-58-3 179(2) 188(2) 12 1.047 10
1-[(2-methylpropan-2-yl)oxy]propan-2-ol C7 H16 O2 57018-52-7 175(4) 183 12 1.048 10

1-butoxypropan-2-ol C7 H16 O2 29387-86-8 170(17) 179(18) 12 1.053 10
2-[2-(2-methoxyethoxy)ethoxy]ethanol C7 H16 O4 112-35-6 202(0) 211(0) 12 1.041 10
heptan-1-amine C7 H17 N 111-68-2 177(4) 186 12 1.047 10
benzene-1,3-dicarbonyl chloride C8 H4 Cl2 O2 99-63-8 153(0) 161(0) 12 1.054 10
2-benzofuran-1,3-dione C8 H4 O3 85-44-9 99(0) 107(0) 12 1.084 10
ethynylbenzene C8 H6 536-74-3 107(2) 115 12 1.078 10
1-benzothiophene C8 H6 S 95-15-8 134(13) 143(14) 12 1.066 10
2-formylbenzoic acid C8 H6 O3 119-67-5 126(3) 134 12 1.066 10
terephthalaldehyde C8 H6 O2 623-27-8 134(3) 143 12 1.062 10

64
2-phenylacetonitrile C8 H7 N 140-29-4 119(2) 128 12 1.070 10
4-methylbenzonitrile C8 H7 N 104-85-8 152(3) 161 12 1.055 10
indole C8 H7 N 120-72-9 112(2) 120(2) 12 1.074 10
1-phenylethanone C8 H8 O 98-86-2 104(1) 113(1) 12 1.080 10
methyl benzoate C8 H8 O2 93-58-3 116(2) 124 12 1.072 10
methyl 2-hydroxybenzoate C8 H8 O3 119-36-8 136(3) 144 12 1.061 10
ethenylbenzene C8 H8 100-42-5 117(4) 125(4) 12 1.069 10
cyclooctatetraene C8 H8 629-20-9 115(1) 123(0) 12 1.073 10
benzyl formate C8 H8 O2 104-57-4 126(3) 135 12 1.066 10
1-(4-hydroxyphenyl)ethanone C8 H8 O2 99-93-4 151(3) 160 12 1.055 10
4-ethenylphenol C8 H8 O 2628-17-3 134(3) 143 12 1.062 10

1,3-dihydro-2-benzofuran C8 H8 O 496-14-0 113(0) 121(0) 12 1.074 10
2-methylbenzaldehyde C8 H8 O 529-20-4 122(0) 131(0) 12 1.068 10
4-methylbenzaldehyde C8 H8 O 104-87-0 122(0) 130(0) 12 1.068 10
3-methylbenzaldehyde C8 H8 O 620-23-5 127(3) 135 12 1.066 10
4-hydroxy-3-methoxybenzaldehyde C8 H8 O3 121-33-5 155(3) 163 12 1.054 10
N-(4-hydroxyphenyl)acetamide C8 H9 NO2 103-90-2 147(3) 155 12 1.057 10
1-chloro-2,3-dimethylbenzene C8 H9 Cl 608-23-1 138(5) 146(5) 12 1.062 10
4-chloro-1,2-dimethylbenzene C8 H9 Cl 615-60-1 138(5) 146(5) 12 1.062 10
2,4-dimethylphenol C8 H10 O 105-67-9 148(0) 156(0) 12 1.056 10

65
1,3,7-trimethylpurine-2,6-dione C8 H10 N4 O2 58-08-2 194(4) 202 12 1.043 10
ethylbenzene C8 H10 100-41-4 119(0) 127(0) 12 1.070 10
1,2-dimethylbenzene C8 H10 95-47-6 124(0) 132(0) 12 1.067 10
1,3-dimethylbenzene C8 H10 108-38-3 117(2) 126 12 1.071 10
1,4-dimethylbenzene C8 H10 106-42-3 117(1) 126(0) 12 1.071 10
1-phenylethanol C8 H10 O 13323-81-4 136(3) 145(4) 12 1.062 10
2-ethylphenol C8 H10 O 90-00-6 141(3) 150(3) 12 1.060 10

ethoxybenzene C8 H10 O 103-73-1 124(2) 132 12 1.067 10
2-phenylethanol C8 H10 O 60-12-8 133(3) 141 12 1.063 10
2-prop-2-enoyloxyethyl prop-2-enoate C8 H10 O4 2274-11-5 208(4) 217 12 1.040 10
4-ethylphenol C8 H10 O 123-07-9 144(4) 152(4) 12 1.057 10
3-ethylphenol C8 H10 O 620-17-7 144(4) 152(4) 12 1.057 10
2,3-dimethylphenol C8 H10 O 526-75-0 153(4) 161(5) 12 1.054(0.002) 10
2,4-dimethylaniline C8 H11 N 95-68-1 145(2) 153(2) 12 1.058 10
2,6-dimethylaniline C8 H11 N 87-62-7 148(3) 156 12 1.056 10
N,N-dimethylaniline C8 H11 N 121-69-7 129(3) 138 12 1.064 10

66
3,5-dimethylaniline C8 H11 N 108-69-0 140(3) 148 12 1.059 10
N-ethylaniline C8 H11 N 103-69-5 139(3) 147 12 1.060 10
2,4,6-trimethylpyridine C8 H11 N 108-75-8 135(3) 143 12 1.062 10
N-methyl-1-phenylmethanamine C8 H11 N 103-67-3 119(2) 127 12 1.070 10
2-ethylaniline C8 H11 N 578-54-1 148(3) 157 12 1.056 10
4-ethoxyaniline C8 H11 NO 156-43-4 151(3) 159 12 1.055 10
(1Z,5Z)-cycloocta-1,5-diene C8 H12 111-78-4 131(1) 139(1) 12 1.064 10
4-ethenylcyclohex-1-ene C8 H12 100-40-3 129(3) 137 12 1.064 10
diethyl (Z)-but-2-enedioate C8 H12 O4 141-05-9 216(4) 224 12 1.038 10
1,6-diisocyanatohexane C8 H12 N2 O2 822-06-0 194(4) 203 12 1.043 10
1-propylcyclopent-1-ene C8 H14 3074-61-1 142(3) 150 12 1.059 10

1,2,3-trimethylcyclopent-1-ene C8 H14 473-91-6 142(3) 150 12 1.059 10
1,5,5-trimethylcyclopent-1-ene C8 H14 62184-83-2 142(3) 150 12 1.059 10
oct-1-yne C8 H14 629-05-0 167(3) 176 12 1.050 10
oct-2-yne C8 H14 2809-67-8 161(3) 170 12 1.052 10
oct-3-yne C8 H14 15232-76-5 161(3) 170 12 1.052 10
oct-4-yne C8 H14 1942-45-6 161(3) 170 12 1.052 10
3-ethyl-3-methylpent-1-yne C8 H14 919-12-0 161(3) 170 12 1.052 10
cyclooctene C8 H14 931-88-4 134(0) 142(0) 12 1.062 10
(2,6-dimethyl-1,3-dioxan-4-yl) acetate C8 H14 O4 828-00-2 206(19) 215(20) 12 1.043 10

67
diethyl butanedioate C8 H14 O4 123-25-1 210(4) 218 12 1.040 10
2,5-dimethylhexa-1,5-diene C8 H14 627-58-7 163(3) 162(3) 171 12 1.051 10 -2.704 9 0.0298 9
2,5-dimethylhexa-2,4-diene C8 H14 764-13-6 166(3) 174 12 1.050 10
(E)-2-ethylhex-2-enal C8 H14 O 645-62-5 175(4) 184 12 1.047 10
2-methylpropyl 2-methylprop-2-enoate C8 H14 O2 97-86-9 188(4) 196 12 1.044 10
octan-2-one C8 H16 O 111-13-7 188(3) 196(3) 12 1.044 10
octanoic acid C8 H16 O2 124-07-2 198(4) 206 12 1.042 10
4-methylpentan-2-yl acetate C8 H16 O2 108-84-9 190(4) 198 12 1.044 10
cyclooctane C8 H16 292-64-8 138(0) 146(0) 12 1.060 10
2-methylpropyl 2-methylpropanoate C8 H16 O2 97-85-8 182(1) 191(1) 12 1.046 10
2-(2-ethoxyethoxy)ethyl acetate C8 H16 O4 112-15-2 212(4) 221 12 1.039 10

propylcyclopentane C8 H16 2040-96-2 146(4) 145(4) 155(4) 12 1.058 10 -4.147 9 0.0542 9
1-ethyl-1-methylcyclopentane C8 H16 16747-50-5 148(3) 146(3) 156 12 1.056 10 -3.348 9 0.0572 9
(1S,2R)-1-ethyl-2-methylcyclopentane C8 H16 930-89-2 151(3) 160 12 1.055 10
(1R,2R)-1-ethyl-2-methylcyclopentane C8 H16 930-90-5 151(3) 160 12 1.055 10
(1S,3R)-1-ethyl-3-methylcyclopentane C8 H16 2613-66-3 151(3) 160 12 1.055 10
(1S,3S)-1-ethyl-3-methylcyclopentane C8 H16 2613-65-2 151(3) 160 12 1.055 10
1,1,2-trimethylcyclopentane C8 H16 4259-00-1 148(5) 147(5) 156(5) 12 1.055 10 -2.852 9 0.0313 9
1,1,3-trimethylcyclopentane C8 H16 4516-69-2 148(5) 147(5) 156(5) 12 1.055 10 -2.695 9 0.0292 9
(1R,2R,3S)-1,2,3-trimethylcyclopentane C8 H16 2613-69-6 154(3) 162 12 1.054 10

68
(1R,3R)-1,2,3-trimethylcyclopentane C8 H16 15890-40-1 151(4) 150(4) 159(4) 12 1.054 10 -2.565 9 0.0247 9
(1R,2S,3S)-1,2,3-trimethylcyclopentane C8 H16 19374-46-0 154(3) 162 12 1.054 10
(1R,2S,4R)-1,2,4-trimethylcyclopentane C8 H16 2613-72-1 154(3) 162 12 1.054 10
(1S,2R)-1,2,4-trimethylcyclopentane C8 H16 4850-28-6 151(4) 150(4) 159(4) 12 1.054 10 -2.558 9 0.0246 9
(1S,2S)-1,2,4-trimethylcyclopentane C8 H16 16883-48-0 154(3) 162 12 1.054 10
1-ethyl-3-methylcyclopentane C8 H16 3726-47-4 154(3) 162 12 1.054 10
ethylcyclohexane C8 H16 1678-91-7 153(3) 161(4) 12 1.053 10
1,1-dimethylcyclohexane C8 H16 590-66-9 148(3) 147(3) 156(3) 12 1.055 10 -3.006 9 0.0321 9
(1R,2S)-1,2-dimethylcyclohexane C8 H16 2207-01-4 146(4) 154(4) 12 1.058 10
(1S,2S)-1,2-dimethylcyclohexane C8 H16 6876-23-9 149(2) 148(3) 157(2) 12 1.056 10 -2.528 9 0.0227 9
(1R,3S)-1,3-dimethylcyclohexane C8 H16 638-04-0 147(3) 147(3) 156(3) 12 1.057 10 -2.484 9 0.0179 9

(1S,3S)-1,3-dimethylcyclohexane C8 H16 2207-03-6 147(3) 155(3) 12 1.057 10
(1S,4S)-1,4-dimethylcyclohexane C8 H16 624-29-3 147(2) 156(3) 12 1.057 10
(1R,4R)-1,4-dimethylcyclohexane C8 H16 2207-04-7 148(2) 147(3) 156(2) 12 1.057 10 -2.437 9 0.0215 9
oct-1-ene C8 H16 111-66-0 172(4) 171(5) 180(5) 12 1.047 10 -3.925 9 0.0455 9
(2Z)-oct-2-ene C8 H16 7642-04-8 165(2) 163(3) 173(2) 12 1.050 10 -3.773 9 0.0441 9
(2E)-oct-2-ene C8 H16 13389-42-9 171(5) 170(5) 179(5) 12 1.048(0.002) 10 -3.601 9 0.0384 9
(3Z)-oct-3-ene C8 H16 14850-22-7 164(3) 162(4) 172(4) 12 1.050 10 -3.720 9 0.0433 9
(3E)-oct-3-ene C8 H16 14919-01-8 166(1) 165(1) 175(1) 12 1.050 10 -3.550 9 0.0385 9
(4Z)-oct-4-ene C8 H16 7642-15-1 164(3) 162(4) 172(4) 12 1.050 10 -3.697 9 0.0429 9

69
(4E)-oct-4-ene C8 H16 14850-23-8 170(6) 169(6) 178(6) 12 1.048(0.002) 10 -3.501 9 0.0398 9
2-methylhept-1-ene C8 H16 15870-10-7 171(1) 170(1) 180(1) 12 1.049 10 -3.647 9 0.0423 9
3-methylhept-1-ene C8 H16 4810-09-7 170(3) 178 12 1.049 10
(4R)-4-methylhept-1-ene C8 H16 13151-05-8 170(1) 168(1) 178(0) 12 1.049 10 -3.282 9 0.0357 9
6-methylhept-1-ene C8 H16 5026-76-6 169(1) 168(1) 178(1) 12 1.049 10 -3.287 9 0.0357 9
(2Z)-3-methylhept-2-ene C8 H16 22768-19-0 166(3) 175 12 1.050 10
(2E)-3-methylhept-2-ene C8 H16 22768-20-3 166(3) 175 12 1.050 10

(3E)-3-methylhept-3-ene C8 H16 22768-18-9 170(5) 178(5) 12 1.049(0.001) 10

70
(3E)-4-methylhept-3-ene C8 H16 13714-85-7 170(5) 178(5) 12 1.049(0.001) 10
(3E)-5-methylhept-3-ene C8 H16 53510-18-2 166(0) 175(0) 12 1.050 10
3-methylideneheptane C8 H16 1632-16-2 169(3) 168(4) 177 12 1.049 10 -3.707 9 0.0431 9
3-ethylhex-1-ene C8 H16 3404-58-8 169(1) 168(1) 177(1) 12 1.049 10 -3.221 9 0.0356 9
4-ethylhex-1-ene C8 H16 16746-85-3 170(3) 178 12 1.049 10
2,3-dimethylhex-1-ene C8 H16 16746-86-4 170(3) 169(4) 178 12 1.049 10 -3.263 9 0.0362 9
2,4-dimethylhex-1-ene C8 H16 16746-87-5 170(3) 178 12 1.049 10

3,5-dimethyl-1-hexene C8 H16 7423-69-0 170(3) 178 12 1.049 10
(2Z)-3-ethylhex-2-ene C8 H16 36880-72-5 166(3) 175 12 1.050 10
(2E)-3-ethylhex-2-ene C8 H16 66225-15-8 166(3) 175 12 1.050 10

71
(2Z)-4-ethylhex-2-ene C8 H16 54616-49-8 166(3) 174 12 1.050 10
(2E)-4-ethylhex-2-ene C8 H16 19781-63-6 166(3) 174 12 1.050 10
(2Z)-3,4-dimethylhex-2-ene C8 H16 19550-81-3 166(3) 175 12 1.050 10
(2E)-3,4-dimethylhex-2-ene C8 H16 19550-82-4 166(3) 175 12 1.050 10

(2E)-4,5-dimethylhex-2-ene C8 H16 66225-14-7 166(0) 174(0) 12 1.050 10
3-ethyl-3-hexene C8 H16 16789-51-8 166(3) 175 12 1.050 10

72
4-methyleneheptane C8 H16 15918-08-8 170(3) 179 12 1.049 10
2-methyl-3-methylenehexane C8 H16 16746-02-4 170(3) 178 12 1.049 10
3-methyl-4-methylidenehexane C8 H16 3404-67-9 170(3) 178 12 1.049 10
2-methyl-4-methylidenehexane C8 H16 3404-80-6 170(3) 178 12 1.049 10
3-ethyl-2-methylpent-1-ene C8 H16 19780-66-6 170(3) 178 12 1.049 10

2,3,3-trimethylpent-1-ene C8 H16 560-23-6 170(3) 178 12 1.049 10
2,4,4-trimethylpent-1-ene C8 H16 107-39-1 169(4) 168(4) 177(4) 12 1.049(0.001) 10 -3.189 9 0.0361 9
(2Z)-3-ethyl-4-methylpent-2-ene C8 H16 42067-48-1 166(3) 175 12 1.050 10
(2E)-3-ethyl-4-methylpent-2-ene C8 H16 42067-49-2 166(3) 175 12 1.050 10

73
2,4,4-trimethylpent-2-ene C8 H16 107-40-4 171(3) 170(4) 180 12 1.049 10 -3.123 9 0.0378 9
(2Z)-3,4,4-trimethylpent-2-ene C8 H16 39761-64-3 166(3) 174 12 1.050 10
(2E)-3,4,4-trimethylpent-2-ene C8 H16 39761-57-4 166(3) 174 12 1.050 10
2,4-dimethyl-3-methylidenepentane C8 H16 111823-35-9 170(3) 178 12 1.049 10
2-ethyl-3,3-dimethylbut-1-ene C8 H16 18231-53-3 170(3) 178 12 1.049 10
2-butoxyethyl acetate C8 H16 O3 112-07-2 202(4) 210 12 1.041 10
2-ethylhexanal C8 H16 O 123-05-7 175(0) 183(0) 12 1.048 10
heptyl formate C8 H16 O2 112-23-2 192(1) 201(1) 12 1.043 10
hexyl acetate C8 H16 O2 142-92-7 190(0) 198(0) 12 1.044 10
propan-2-ylcyclopentane C8 H16 3875-51-2 151(5) 148(6) 159(6) 12 1.054 10 -4.036 9 0.0563 9

octanal C8 H16 O 124-13-0 189(5) 197(6) 12 1.043 10
octan-3-one C8 H16 O 106-68-3 189(1) 197(2) 12 1.044 10
octan-4-one C8 H16 O 589-63-9 189(1) 197(2) 12 1.044 10
1-chlorooctane C8 H17 Cl 111-85-3 194(4) 202 12 1.043 10
1-bromooctane C8 H17 Br 111-83-1 195(4) 203 12 1.043 10
1-fluorooctane C8 H17 F 463-11-6 189(4) 197 12 1.044 10
octan-1-ol C8 H18 O 111-87-5 193(4) 201(4) 12 1.043 10
(2R)-2-ethylhexan-1-ol C8 H18 O 104-76-7 192(0) 200(0) 12 1.043 10
(2R)-octan-2-ol C8 H18 O 113301-47-6 194(1) 202(1) 12 1.043 10

74
octane C8 H18 111-65-9 179(1) 177(1) 187(0) 12 1.046 10 -4.496 9 0.0575 9
3-methylheptane C8 H18 589-81-1 177(1) 175(1) 185(1) 12 1.047 10 -3.734 9 0.0427 9
2,2,4-trimethylpentane C8 H18 540-84-1 180(1) 178(1) 188(1) 12 1.046 10 -3.067 9 0.0327 9
1-butoxybutane C8 H18 O 142-96-1 195(1) 203(1) 12 1.043 10
2-methyl-2-[(2-methylpropan-2- C8 H18 O 6163-66-2 197(4) 205(4) 12 1.043 10
yl)oxy]propane
2-tert-butyldisulfanyl-2-methylpropane C8 H18 S2 110-06-5 234(8) 243(8) 12 1.035 10
2-tert-butylsulfanyl-2-methylpropane C8 H18 S 107-47-1 202(5) 210(5) 12 1.042 10
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethanol C8 H18 O5 112-60-7 242(0) 250(0) 12 1.034 10
1-butylsulfanylbutane C8 H18 S 544-40-1 200(1) 208(2) 12 1.042 10
1-ethoxy-2-(2-ethoxyethoxy)ethane C8 H18 O3 112-36-7 212(4) 220 12 1.039 10

1,2-bis(2-methoxyethoxy)ethane C8 H18 O4 112-49-2 226(5) 235 12 1.037 10
3-ethyl-3-methylpentane C8 H18 1067-08-9 179(1) 177(1) 187(1) 12 1.046 10 -3.811 9 0.0500 9
3-ethylhexane C8 H18 619-99-8 181(1) 179(1) 189(1) 12 1.046 10 -3.763 9 0.0437 9
3-ethyl-2-methylpentane C8 H18 609-26-7 184(0) 182(0) 192(0) 12 1.045 10 -3.434 9 0.0376 9
2,2-dimethylhexane C8 H18 590-73-8 179(1) 178(1) 188(1) 12 1.046 10 -3.346 9 0.0373 9

75
2,2,3,3-tetramethylbutane C8 H18 594-82-1 181(4) 179(4) 189(4) 12 1.045 10 -3.150 9 0.0391 9
2-methyl-1-(2-methylpropoxy)propane C8 H18 O 628-55-7 185(4) 183(4) 194 12 1.045 10 -4.420 9 0.0602 9
chloro-bis(2-methylpropyl)alumane C8 H18 AlCl 1779-25-5 204(4) 212 9 1.041 10
2-butan-2-yloxybutane C8 H18 O 6863-58-7 194(4) 190(5) 202 12 1.043 10 -4.300 9 0.1000(0.100
2-(2-butoxyethoxy)ethanol C8 H18 O3 112-34-5 214(4) 223 12 1.039 10

2-hexoxyethanol C8 H18 O2 112-25-4 204(4) 212 12 1.041 10
octane-1-thiol C8 H18 S 111-88-6 204(4) 212(4) 12 1.040 10
2,4,4-trimethylpentane-2-thiol C8 H18 S 141-59-3 204(0) 213(0) 12 1.041 10
2-[2-(2-ethoxyethoxy)ethoxy]ethanol C8 H18 O4 112-50-5 223(4) 231 12 1.037 10
2,2,4-trimethylpentane-1,3-diol C8 H18 O2 144-19-4 209(4) 217 12 1.040 10
N-butylbutan-1-amine C8 H19 N 111-92-2 195(4) 203 12 1.043 10
2-methyl-N-(2-methylpropyl)propan-1- C8 H19 N 110-96-3 193(4) 191(4) 201 12 1.043 10 -4.368 9 0.0492 9
amine
octan-1-amine C8 H19 N 111-86-4 200(4) 208 12 1.042 10

76
tetraethylplumbane C8 H20 Pb 78-00-2 219(4) 228 12 1.039(0.002) 10
tetraethylsilane C8 H20 Si 631-36-7 183(4) 191 12 1.044(0.003) 10
N’-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-
C8 H23 N5 112-57-2 266(5) 274 12 1.031 10
1,2-diamine
2,2,4,4,6,6,8,8-octamethyl-1,3,5,7,2,4,6,8- C8 H24 O4 Si4 556-67-2 319(1) 312(0) 328(0) 12 1.026 10 -12.644 9 0.1924 9
tetraoxatetrasilocane
dimethyl-bis(trimethylsilyloxy)silane C8 H24 O2 Si3 107-51-7 279(6) 270(6) 287 12 1.030 10 -13.231 9 0.2319 9
1,3-dioxo-2-benzofuran-5-carboxylic acid C9 H4 O5 552-30-7 138(0) 146(0) 12 1.060 10
2,4-diisocyanato-1-methylbenzene C9 H6 N2 O2 584-84-9 164(1) 173(1) 12 1.051 10
isoquinoline C9 H7 N 119-65-3 123(3) 131(4) 12 1.066 10
quinoline C9 H7 N 91-22-5 124(3) 132(3) 12 1.066 10

quinolin-8-ol C9 H7 NO 148-24-3 147(0) 156(0) 12 1.056 10
2-acetyloxybenzoic acid C9 H8 O4 50-78-2 162(3) 170 12 1.051 10
1H-indene C9 H8 95-13-6 115(1) 112(1) 124(1) 12 1.072 10 -6.767 9 0.0974 9
2-methyl-1-benzofuran C9 H8 O 4265-25-2 134(3) 142 12 1.062 10
prop-1-en-2-ylbenzene C9 H10 98-83-9 132(0) 141(0) 12 1.063 10
ethyl benzoate C9 H10 O2 93-89-0 135(3) 144 12 1.061 10
2,3-dihydro-1H-indene C9 H10 496-11-7 122(0) 131(0) 12 1.068 10
(1Z)-prop-1-en-1-ylbenzene C9 H10 766-90-5 132(6) 141(6) 12 1.061 10
prop-2-en-1-ylbenzene C9 H10 300-57-2 134(3) 142 12 1.062 10

77
1-ethenyl-3-methylbenzene C9 H10 100-80-1 134(4) 142(4) 12 1.063 10
(1E)-prop-1-en-1-ylbenzene C9 H10 637-50-3 137(3) 145 12 1.061 10
1-(4-hydroxy-3-methoxyphenyl)ethanone C9 H10 O3 498-02-2 182(4) 190 12 1.046 10
benzyl acetate C9 H10 O2 140-11-4 155(1) 164(2) 12 1.054 10
2-(phenoxymethyl)oxirane C9 H10 O2 122-60-1 150(8) 159(9) 12 1.058 10
2-phenylpropanal C9 H10 O 93-53-8 145(3) 154 12 1.057 10
[(E)-prop-1-enyl]benzene C9 H10 873-66-5 137(1) 145(1) 12 1.060 10
(2S)-2-amino-3-phenylpropanoic acid C9 H11 NO2 63-91-2 182(4) 191 12 1.046 10
(1-methylethyl)benzene C9 H12 98-82-8 146(7) 154(7) 12 1.055 10

1,3,5-trimethylbenzene C9 H12 108-67-8 139(3) 148 12 1.060 10
2-propan-2-ylphenol C9 H12 O 88-69-7 162(3) 170 12 1.051 10
3-phenylpropan-1-ol C9 H12 O 122-97-4 156(3) 164 12 1.053 10
3-phenylpropane-1-thiol C9 H12 S 24734-68-7 170(3) 179 12 1.049 10
1,2,4-trimethylbenzene C9 H12 95-63-6 144(3) 152(3) 12 1.059 10
1-ethyl-2-methylbenzene C9 H12 611-14-3 148(2) 156(2) 12 1.056 10
1,2,3-trimethylbenzene C9 H12 526-73-8 146(4) 155(5) 12 1.058(0.001) 10

78
propylbenzene C9 H12 103-65-1 146(2) 154(2) 12 1.056 10
ethoxymethylbenzene C9 H12 O 539-30-0 146(3) 154 12 1.057 10
5-ethylidenebicyclo[2.2.1]hept-2-ene C9 H12 16219-75-3 145(3) 154 12 1.057 10
5-ethenylbicyclo[2.2.1]hept-2-ene C9 H12 3048-64-4 134(3) 143 12 1.062 10
N,N-dimethyl-1-phenylmethanamine C9 H13 N 28262-13-7 119(2) 128 12 1.070 10
3-butylpyridine C9 H13 N 539-32-2 158(3) 166 12 1.053 10
1,3-diacetyloxypropan-2-yl acetate C9 H14 O6 102-76-1 239(5) 247 12 1.035 10

3,5,5-trimethylcyclohex-2-en-1-one C9 H14 O 78-59-1 173(1) 181(0) 12 1.048 10
N,N-bis(prop-2-enyl)prop-2-en-1-amine C9 H15 N 102-70-5 143(3) 139(3) 151 12 1.058 10 -6.542 9 0.0985 9
non-1-yne C9 H16 3452-09-3 188(4) 197 12 1.044 10
1-butylcyclopent-1-ene C9 H16 2423-01-0 161(3) 169 12 1.052 10
1-methyl-4-(propan-2-yl)cyclopent-1-ene C9 H16 90769-70-3 161(3) 169 12 1.052 10
3-methyl-1-(propan-2-yl)cyclopent-1-ene C9 H16 51115-02-7 180(4) 189 12 1.046 10
non-2-yne C9 H16 19447-29-1 184(4) 192 12 1.045 10
non-3-yne C9 H16 20184-89-8 184(4) 192 12 1.045 10
non-4-yne C9 H16 20184-91-2 184(4) 192 12 1.045 10

79
7-methyloct-3-yne C9 H16 37050-06-9 184(4) 192 12 1.045 10
2,6-dimethylhept-3-yne C9 H16 19549-97-4 184(4) 192 12 1.045 10
5,5-dimethylhept-3-yne C9 H16 23097-98-5 184(4) 192 12 1.045 10
nonanoic acid C9 H18 O2 112-05-0 204(23) 213(24) 12 1.044 10
2,2,4,4-tetramethylpentan-3-one C9 H18 O 815-24-7 208(4) 216 12 1.040 10
2,6-dimethylheptan-4-one C9 H18 O 108-83-8 208(4) 216 12 1.040 10
nonan-5-one C9 H18 O 502-56-7 212(4) 220 12 1.039 10
methyl octanoate C9 H18 O2 111-11-5 219(4) 228 12 1.038 10
butylcyclopentane C9 H18 2040-95-1 161(10) 170(11) 12 1.054 10
(2-methylpropyl)cyclopentane C9 H18 3788-32-7 172(3) 180 12 1.048 10
butan-2-ylcyclopentane C9 H18 4850-32-2 172(3) 180 12 1.048 10

(2-methyl-2-propanyl)cyclopentane C9 H18 3875-52-3 172(3) 180 12 1.048 10
1-methyl-1-propylcyclopentane C9 H18 16631-63-3 172(3) 180 12 1.048 10
(1S,2R)-1-methyl-2-propylcyclopentane C9 H18 932-43-4 174(3) 183 12 1.048 10
(1S,2S)-1-methyl-2-propylcyclopentane C9 H18 932-44-5 174(3) 183 12 1.048 10
(1S,3S)-1-methyl-3-propylcyclopentane C9 H18 2443-03-0 174(3) 183 12 1.048 10
1-methyl-1-(propan-2-yl)cyclopentane C9 H18 61828-00-0 174(3) 183 12 1.048 10
(1R,2R)-1-methyl-2-(propan-2- C9 H18 61868-01-7 174(3) 182 12 1.048 10
yl)cyclopentane
(1S,2R)-1-methyl-2-(propan-2- C9 H18 61828-01-1 174(3) 182 12 1.048 10

80
yl)cyclopentane
(1R,3S)-1-methyl-3-(propan-2- C9 H18 61828-02-2 174(3) 182 12 1.048 10
yl)cyclopentane
(1R,3R)-1-methyl-3-(propan-2- C9 H18 61828-03-3 174(3) 182 12 1.048 10
yl)cyclopentane
1,1-diethylcyclopentane C9 H18 2721-38-2 174(3) 182 12 1.048 10
(1R,2S)-1,2-diethylcyclopentane C9 H18 932-39-8 174(3) 183 12 1.048 10
(1S,2S)-1,2-diethylcyclopentane C9 H18 932-40-1 174(3) 183 12 1.048 10
(1R,3S)-1,3-diethylcyclopentane C9 H18 62016-59-5 174(3) 183 12 1.048 10
(1S,3S)-1,3-diethylcyclopentane C9 H18 62016-60-8 174(3) 183 12 1.048 10
(2R)-2-ethyl-1,1-dimethylcyclopentane C9 H18 54549-80-3 174(3) 183 12 1.048 10

(3R)-3-ethyl-1,1-dimethylcyclopentane C9 H18 62016-61-9 174(3) 183 12 1.048 10
(1R,2S)-1-ethyl-1,2-dimethylcyclopentane C9 H18 62016-63-1 174(3) 183 12 1.048 10
(1R,2R)-1-ethyl-1,2-dimethylcyclopentane C9 H18 62016-62-0 174(3) 183 12 1.048 10
(1S,2R,4S)-4-ethyl-1,2- C9 H18 62016-64-2 177(4) 185 12 1.047 10
dimethylcyclopentane
(1S,2R,4R)-4-ethyl-1,2- C9 H18 62016-65-3 177(4) 185 12 1.047 10
heptyl acetate C9 H18 O2 112-06-1 216(5) 224(5) 12 1.038 10
propan-2-ylcyclohexane C9 H18 696-29-7 171(3) 179 12 1.049 10

81
2-methyloctanal C9 H18 O 7786-29-0 211(6) 219(7) 12 1.039 10
2-methyloct-1-ene C9 H18 4588-18-5 195(4) 193(5) 203(5) 12 1.042 10 -5.269 9 0.0672 9
nonanal C9 H18 O 124-19-6 211(6) 219(6) 12 1.039 10
nonan-2-one C9 H18 O 821-55-6 206(3) 214(3) 12 1.041 10
nonan-3-one C9 H18 O 925-78-0 209(2) 218(2) 12 1.040 10
nonan-4-one C9 H18 O 4485-09-0 210(3) 218(3) 12 1.040 10
(E)-non-2-ene C9 H18 6434-78-2 198(4) 207 12 1.042 10
non-1-ene C9 H18 124-11-8 195(4) 193(5) 203(5) 12 1.042 10 -5.449 9 0.0697 9
octyl formate C9 H18 O2 112-32-3 216(0) 224(0) 12 1.039 10
propylcyclohexane C9 H18 1678-92-8 181(6) 189(6) 12 1.045 10
1,3,5-trimethylcyclohexane C9 H18 1839-63-0 172(3) 180 12 1.048 10

1-bromononane C9 H19 Br 693-58-3 218(4) 226 12 1.038 10
1-fluorononane C9 H19 F 463-18-3 212(4) 220 12 1.039 10
nonane C9 H20 111-84-2 202(1) 199(1) 210(1) 12 1.041 10 -6.566 9 0.0747 9
2-methyloctane C9 H20 3221-61-2 202(1) 200(1) 210(1) 12 1.041 10 -5.035 9 0.0624 9
3,3-diethylpentane C9 H20 1067-20-5 207(2) 204(2) 215(2) 12 1.040 10 -5.729 9 0.0745 9
3-ethyl-2,2-dimethylpentane C9 H20 16747-32-3 195(1) 193(1) 203(1) 12 1.043 10 -4.763 9 0.0561 9
3-ethyl-2,4-dimethylpentane C9 H20 1068-87-7 199(1) 196(1) 207(1) 12 1.042 10 -5.143 9 0.0719 9
2,6-dimethylheptan-4-ol C9 H20 O 108-82-7 216(4) 224 12 1.039 10
2,2-dimethylheptane C9 H20 1071-26-7 202(1) 200(1) 211(1) 12 1.041 10 -4.651 9 0.0562 9

82
2,6-dimethylheptane C9 H20 1072-05-5 200(1) 199(1) 209(1) 12 1.041 10 -4.339 9 0.0492 9
3-ethylheptan-1-ol C9 H20 O 3525-25-5 216(1) 224(1) 12 1.038 10
3-ethylheptane C9 H20 15869-80-4 203(1) 201(1) 211(1) 12 1.041 10 -5.412 9 0.0670 9
4-methyloctan-1-ol C9 H20 O 38514-03-3 216(1) 224(0) 12 1.038 10
6-methyloctan-1-ol C9 H20 O 38514-05-5 216(1) 224(0) 12 1.038 10
3-methyloctane C9 H20 2216-33-3 200(1) 197(1) 208(1) 12 1.042 10 -5.276 9 0.0658 9
4-methyloctane C9 H20 2216-34-4 201(1) 198(1) 209(1) 12 1.041 10 -5.193 9 0.0645 9
nonan-1-ol C9 H20 O 143-08-8 213(0) 221(0) 12 1.039 10
nonan-2-ol C9 H20 O 628-99-9 215(4) 224(4) 12 1.039 10
nonane-1-thiol C9 H20 S 1455-21-6 223(4) 232 12 1.037 10
2-methyloctane-2-thiol C9 H20 S 25360-10-5 227(5) 235 12 1.037 10

2,2,3,3-tetramethylpentane C9 H20 7154-79-2 203(1) 211(1) 12 1.041 10
2,2,3,4-tetramethylpentane C9 H20 1186-53-4 198(1) 196(1) 207(1) 12 1.042 10 -4.574 9 0.0527 9
2,2,4,4-tetramethylpentane C9 H20 1070-87-7 206(1) 204(1) 214(1) 12 1.040 10 -4.267 9 0.0499 9
2,3,3,4-tetramethylpentane C9 H20 16747-38-9 209(1) 218(1) 12 1.040 10
2,2,5-trimethylhexane C9 H20 3522-94-9 198(2) 197(2) 207(2) 12 1.042 10 -4.091 9 0.0461 9
2,4,4-trimethylhexane C9 H20 16747-30-1 203(1) 201(1) 212(1) 12 1.041 10 -4.833 9 0.0668 9
2-[2-(2-hydroxypropoxy)propoxy]propan-1- C9 H20 O4 24800-44-0 255(5) 264 12 1.033 10
ol
N,N-dipropylpropan-1-amine C9 H21 N 102-69-2 217(4) 225 12 1.038 10

83
nonan-1-amine C9 H21 N 112-20-9 223(4) 231 12 1.037 10
1-bromonaphthalene C10 H7 Br 90-11-9 143(3) 152 12 1.058 10
1-chloronaphthalene C10 H7 Cl 90-13-1 141(3) 150 12 1.059 10
1-iodonaphthalene C10 H7 I 90-14-2 147(3) 155 12 1.057 10
2-iodonaphthalene C10 H7 I 612-55-5 147(3) 156 12 1.056 10
2-chloronaphthalene C10 H7 Cl 91-58-7 143(3) 152 12 1.058 10
azulene C10 H8 275-51-4 120(2) 128 12 1.069 10
naphthalene C10 H8 91-20-3 124(0) 132(0) 11 1.067 10
1-methylisoquinoline C10 H9 N 1721-93-3 145(3) 153 12 1.057 10
2-methylquinoline C10 H9 N 91-63-4 148(0) 156(0) 12 1.056 10
8-methylquinoline C10 H9 N 611-32-5 144(2) 152(2) 12 1.057 10

dimethyl benzene-1,2-dicarboxylate C10 H10 O4 131-11-3 163(3) 172 12 1.051 10
dimethyl benzene-1,3-dicarboxylate C10 H10 O4 1459-93-4 161(3) 169 12 1.052 10
dimethyl benzene-1,4-dicarboxylate C10 H10 O4 120-61-6 159(0) 167(0) 12 1.052 10
1,3-bis(ethenyl)benzene C10 H10 108-57-6 154(3) 163 12 1.054 10
1-methyl-1H-indene C10 H10 767-59-9 158(3) 166 12 1.053 10
2-methyl-1H-indene C10 H10 2177-47-1 157(3) 165 12 1.053 10
3-oxo-N-phenylbutanamide C10 H11 NO2 102-01-2 166(3) 174 12 1.050 10
1,2,3,4-tetrahydronaphthalene C10 H12 119-64-2 143(1) 136(1) 152(1) 12 1.058 10 -11.017 9 0.1852 9
1-methoxy-4-[(E)-prop-1-enyl]benzene C10 H12 O 104-46-1 166(3) 174 12 1.050 10

84
1-ethenyl-2-ethylbenzene C10 H12 7564-63-8 160(2) 168(2) 12 1.053 10
propyl benzoate C10 H12 O2 2315-68-6 160(3) 169 12 1.052 10
1,2,3,4-tetramethylbenzene C10 H14 488-23-3 180(2) 188(2) 12 1.046 10
tert-butylbenzene C10 H14 98-06-6 169(1) 177(1) 12 1.049 10
2-tert-butylphenol C10 H14 O 27178-34-3 185(4) 193 12 1.045 10
2-methyl-5-propan-2-ylphenol C10 H14 O 499-75-2 186(4) 195 12 1.045 10
1-methyl-4-propan-2-ylbenzene C10 H14 99-87-6 169(5) 177(5) 12 1.048 10
butylbenzene C10 H14 104-51-8 170(5) 178(6) 12 1.048 10

1,2-diethylbenzene C10 H14 135-01-3 176(3) 184(4) 12 1.047(0.001) 10
1,3-diethylbenzene C10 H14 141-93-5 172(4) 180(4) 12 1.048 10
1,4-diethylbenzene C10 H14 105-05-5 171(4) 179(4) 12 1.048 10
1-ethyl-3,5-dimethylbenzene C10 H14 934-74-7 166(0) 174(0) 12 1.050 10

85
2-methylpropylbenzene C10 H14 538-93-2 165(1) 173(2) 12 1.051 10
1-methyl-2-propylbenzene C10 H14 1074-17-5 171(3) 179(3) 12 1.049 10
5-methyl-2-propan-2-ylphenol C10 H14 O 89-83-8 186(0) 195(0) 12 1.045 10
N,N-diethylaniline C10 H15 N 91-66-7 173(3) 181 12 1.048 10
2,6-diethylaniline C10 H15 N 579-66-8 194(4) 202 12 1.043 10
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one C10 H16 O 76-22-2 159(3) 167 12 1.052 10
adamantane C10 H16 281-23-2 140(3) 149 12 1.059 10
dipropyl but-2-enedioate C10 H16 O4 2432-63-5 252(5) 260 12 1.033 10

(4R)-1-methyl-4-prop-1-en-2-ylcyclohexene C10 H16 5989-27-5 180(4) 188 12 1.046 10
1-methyl-4-propan-2-ylidenecyclohexene C10 H16 586-62-9 181(4) 190 12 1.046 10
trans-decahydronaphthalene C10 H18 493-02-7 160(1) 168(1) 12 1.052 10
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene C10 H18 91-17-8 161(3) 169(3) 12 1.051(0.001) 10
1,10-dichlorodecane C10 H20 Cl2 2162-98-3 253(5) 261 12 1.033 10
[(2S)-2-ethylhexyl] acetate C10 H20 O2 103-09-3 244(1) 252(0) 12 1.034 10
1,4-diethylcyclohexane C10 H20 1331-43-7 202(11) 210(11) 12 1.040 10
2-(2-butoxyethoxy)ethyl acetate C10 H20 O4 124-17-4 258(5) 266 12 1.032 10
3-methylbutyl 3-methylbutanoate C10 H20 O2 659-70-1 237(1) 246(1) 12 1.035 10

86
(1R,2S,5R)-5-methyl-2-propan-2- C10 H20 O 2216-51-5 208(4) 217 12 1.040 10
ylcyclohexan-1-ol
2-methylnon-1-ene C10 H20 2980-71-4 219(3) 227(4) 12 1.038 10
octyl acetate C10 H20 O2 112-14-1 239(5) 247(5) 12 1.034 10
1-bromodecane C10 H21 Br 112-29-8 240(5) 249 12 1.035 10
1-fluorodecane C10 H21 F 334-56-5 235(5) 243 12 1.035 10
decane C10 H22 124-18-5 224(1) 233(1) 12 1.037 10
3-methyl-1-(3-methylbutoxy)butane C10 H22 O 544-01-4 224(4) 233 12 1.037 10
1-pentoxypentane C10 H22 O 693-65-2 231(10) 240(10) 12 1.037 10
decan-1-ol C10 H22 O 112-30-1 238(3) 247(3) 12 1.034(0.001) 10
decane-1-thiol C10 H22 S 143-10-2 250(5) 258(5) 12 1.033 10

2-methylnonane C10 H22 871-83-0 224(1) 232(1) 12 1.037 10
3-methyl-1-(3-methylbutylsulfanyl)butane C10 H22 S 544-02-5 244(5) 252 12 1.034 10
2,2-dimethyloctane C10 H22 15869-87-1 225(1) 233(1) 12 1.037 10
2-(2-hexoxyethoxy)ethanol C10 H22 O3 112-59-4 259(5) 267 12 1.032 10

87
2-(2-ethylhexoxy)ethanol C10 H22 O2 1559-35-9 248(5) 256 12 1.034 10
8-methylnonan-1-ol C10 H22 O 68526-85-2 238(1) 246(1) 12 1.035 10
3-methylnonane C10 H22 5911-04-6 222(1) 231(1) 12 1.037 10
4-methylnonane C10 H22 17301-94-9 223(1) 231(1) 12 1.037 10
5-methylnonane C10 H22 15869-85-9 223(1) 231(1) 12 1.037 10
1-methoxy-2-[2-[2-(2- C10 H22 O5 143-24-8 273(5) 281 12 1.030 10
methoxyethoxy)ethoxy]ethoxy]ethane
2,2,3,3-tetramethylhexane C10 H22 13475-81-5 228(1) 236(1) 12 1.036 10
2,2,5,5-tetramethylhexane C10 H22 1071-81-4 219(1) 217(1) 228(1) 12 1.038 10 -5.017 9 0.0596 9
2-[2-(2-butoxyethoxy)ethoxy]ethanol C10 H22 O4 143-22-6 269(5) 277 12 1.031 10
3,3,5-trimethylheptane C10 H22 7154-80-5 224(1) 232(1) 12 1.037 10

1-methylnaphthalene C11 H10 90-12-0 155(3) 163(3) 12 1.053 10
2-methylnaphthalene C11 H10 91-57-6 154(4) 162(4) 12 1.053 10
1-methyl-1,2,3,4-tetrahydronaphthalene C11 H14 1559-81-5 174(13) 183(14) 12 1.050 10
4-(2-methylbutan-2-yl)phenol C11 H16 O 80-46-6 209(4) 217 12 1.040 10
1,2-dimethyl-3-propylbenzene C11 H16 17059-44-8 196(4) 205(4) 12 1.043 10
1-ethyl-2-propan-2-ylbenzene C11 H16 26573-16-0 193(2) 201(2) 12 1.043 10
1,2,3,4,5-pentamethylbenzene C11 H16 700-12-9 202(6) 210(6) 12 1.042 10
pentylbenzene C11 H16 538-68-1 191(4) 199(4) 12 1.043 10
2-ethyl-1,3,4-trimethylbenzene C11 H16 61827-87-0 200(6) 208(6) 12 1.043 10

88
1-ethyl-2,3,4-trimethylbenzene C11 H16 41903-41-7 200(6) 208(6) 12 1.043 10
2-methyl-N-(phenylmethyl)propan-2-amine C11 H17 N 3378-72-1 196(4) 204 12 1.042 10
2-ethylhexyl prop-2-enoate C11 H20 O2 103-11-7 262(5) 270 12 1.032 10
undecanenitrile C11 H21 N 2244-07-7 250(5) 258 12 1.033 10
methyl decanoate C11 H22 O2 110-42-9 263(0) 272(0) 12 1.032 10
nonyl acetate C11 H22 O2 143-13-5 262(5) 270(5) 12 1.031 10
undecanal C11 H22 O 112-44-7 255(0) 263(0) 12 1.033 10
undec-1-ene C11 H22 821-95-4 244(8) 252(8) 12 1.033 10
1-fluoroundecane C11 H23 F 506-05-8 258(5) 266 12 1.032 10
undecane C11 H24 1120-21-4 254(7) 262(7) 12 1.032 10
2-methyldecane C11 H24 6975-98-0 249(5) 257 12 1.033 10

undecan-1-ol C11 H24 O 112-42-5 262(4) 270(4) 12 1.031(0.001) 10
undecane-1-thiol C11 H24 S 5332-52-5 273(5) 281(5) 12 1.030 10
ethenyl-tris(2-methoxyethoxy)silane C11 H24 O6 Si 1067-53-4 327(7) 335 9 1.026 10
undecan-1-amine C11 H25 N 7307-55-3 271(5) 279 12 1.031 10
1,2,3,4,6,7,8,9-octachloro- C12 Cl8 O2 3268-87-9 289(6) 297 12 1.029 10
dibenzo[1,4]dioxine
1,5-diisocyanatonaphthalene C12 H6 N2 O2 3173-72-6 182(0) 190(0) 12 1.046 10
dibenzo[b,d]furan C12 H8 O 132-64-9 150(2) 158(2) 12 1.055 10
acenaphthylene C12 H8 208-96-8 142(0) 109(0) 150(0) 12 1.059 10 -29.263 9 0.6067 9

89
9h-carbazole C12 H9 N 86-74-8 169(3) 177 12 1.049 10
1,2-dihydroacenaphthylene C12 H10 83-32-9 156(3) 132(3) 164(3) 12 1.054 10 -24.391 9 0.4863 9
phenoxybenzene C12 H10 O 101-84-8 163(3) 171 12 1.051 10
1,1’-biphenyl C12 H10 92-52-4 152(4) 160(4) 12 1.054 10
4-nitro-N-phenylaniline C12 H10 N2 O2 836-30-6 217(2) 226(2) 12 1.038 10
2-nitro-N-phenylaniline C12 H10 N2 O2 119-75-5 217(2) 226(2) 12 1.038 10
4-phenyldiazenylaniline C12 H11 N3 60-09-3 208(4) 217 12 1.040 10
4-phenylaniline C12 H11 N 92-67-1 180(4) 189 12 1.046 10
N-phenylaniline C12 H11 N 122-39-4 168(3) 176 12 1.050 10
(1E)-1,3-Diphenyl-1-triazene C12 H11 N3 136-35-6 193(4) 201 12 1.043 10
2-ethylnaphthalene C12 H12 939-27-5 176(4) 184 12 1.047 10

1-ethylnaphthalene C12 H12 1127-76-0 176(4) 184 12 1.047 10
4-N-phenylbenzene-1,4-diamine C12 H12 N2 12227-74-6 195(4) 203 12 1.043 10
4-(4-aminophenyl)aniline C12 H12 N2 92-87-5 208(4) 216 12 1.040 10
2,6-dimethylnaphthalene C12 H12 581-42-0 178(4) 187 12 1.047 10
2,7-dimethylnaphthalene C12 H12 582-16-1 178(4) 187 12 1.047 10
diethyl phthalate C12 H14 O4 84-66-2 203(1) 211(1) 12 1.041 10
1,2,3-trimethyl-1H-indene C12 H14 4773-83-5 210(4) 218 12 1.040 10
cyclohexylbenzene C12 H16 19016-95-6 179(0) 187(0) 12 1.047 10
1-ethyl-1,2,3,4-tetrahydronaphthalene C12 H16 13556-58-6 197(13) 206(14) 12 1.044 10

90
1,2,3,4,5,6-hexamethylbenzene C12 H18 87-85-4 239(2) 247(2) 12 1.035 10
1,4-di(propan-2-yl)benzene C12 H18 100-18-5 211(4) 219 12 1.039 10
hexylbenzene C12 H18 1077-16-3 216(7) 224(7) 12 1.038 10
5-isocyanato-1-(isocyanatomethyl)-1,3,3- C12 H18 N2 O2 4098-71-9 263(5) 272 12 1.032 10
trimethylcyclohexane
1,2,4-triethylbenzene C12 H18 877-44-1 220(0) 228(0) 12 1.038 10
1,2,3-triethylbenzene C12 H18 42205-08-3 221(1) 229(1) 12 1.038 10
1,3,5-triethylbenzene C12 H18 102-25-0 216(4) 224 12 1.039 10
1,3-dimethyladamantane C12 H20 702-79-4 992(20) 999 12 1.008 10
cyclohexylcyclohexane C12 H22 92-51-3 210(4) 218 12 1.040 10

(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4- C12 H22 O11 57-50-1 354(7) 362 12 1.024 10
dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-
yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
dodecanenitrile C12 H23 N 2437-25-4 272(5) 281 12 1.031 10
N-cyclohexylcyclohexanamine C12 H23 N 101-83-7 228(5) 236 12 1.036 10
dodecanal C12 H24 O 112-54-9 277(1) 285(1) 12 1.030 10
dodec-1-ene C12 H24 112-41-4 266(5) 274(6) 12 1.031 10
1-bromododecane C12 H25 Br 143-15-7 285(1) 294(1) 12 1.029 10
1-fluorododecane C12 H25 F 334-68-9 280(6) 289 12 1.030 10

91
dodecane C12 H26 112-40-3 276(6) 284(6) 12 1.030 10
dodecan-1-ol C12 H26 O 68551-07-5 284(6) 293(6) 12 1.029 10
dodecane-1-thiol C12 H26 S 112-55-0 291(0) 300(0) 12 1.029 10
1-[2-(2-butoxyethoxy)ethoxy]butane C12 H26 O3 112-73-2 303(6) 311 12 1.027 10
2,3,3,4,4,5-hexamethylhexane-2-thiol C12 H26 S 25103-58-6 294(6) 303 12 1.028 10
1-hexoxyhexane C12 H26 O 112-58-3 284(1) 292(0) 12 1.029 10
2-methylundecan-1-ol C12 H26 O 10522-26-6 288(1) 296(2) 12 1.029 10
3-methylundecane C12 H26 1002-43-3 272(1) 280(0) 12 1.031 10
N,N-dibutylbutan-1-amine C12 H27 N 102-82-9 286(6) 294 12 1.029 10
dodecan-1-amine C12 H27 N 124-22-1 291(6) 300 12 1.029 10
tris(2-methylpropyl)alumane C12 H27 Al 100-99-2 280(6) 288 9 1.030 10

2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl- C12 H36 O6 Si6 540-97-6 481(10) 489 12 1.017 10
1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-
hexasilacyclododecane
acridine C13 H9 N 260-94-6 167(1) 175(0) 12 1.050 10
9H-fluorene C13 H10 86-73-7 163(4) 91(4) 171(4) 11 1.050 10 -47.745 9 1.0558 9
di(phenyl)methanone C13 H10 O 119-61-9 170(3) 178 12 1.049 10
phenylmethylbenzene C13 H12 101-81-5 174(0) 182(0) 12 1.048 10
1-propylnaphthalene C13 H14 2765-18-6 200(4) 208 12 1.042 10
2-[4-(2-methylpropyl)phenyl]propanoic acid C13 H18 O2 15687-27-1 249(5) 258 12 1.033 10

92
heptylbenzene C13 H20 1078-71-3 239(8) 247(8) 12 1.034 10
methyl dodecanoate C13 H26 O2 111-82-0 312(1) 320(1) 12 1.027 10
tridecanal C13 H26 O 10486-19-8 299(1) 308(1) 12 1.028 10
tridec-1-ene C13 H26 2437-56-1 289(7) 297(7) 12 1.028 10
tridecane C13 H28 629-50-5 297(7) 306(7) 12 1.028 10
tridecan-1-ol C13 H28 O 112-70-9 308(6) 316(6) 12 1.027 10
anthracene-9,10-dione C14 H8 O2 84-65-1 198(4) 206 12 1.042 10
anthracene C14 H10 120-12-7 176(2) 184(2) 12 1.048 10
phenanthrene C14 H10 85-01-8 178(1) 186(1) 12 1.047 10
benzoyl benzenecarboperoxoate C14 H10 O4 2685-64-5 170(3) 178 12 1.049 10
phenylmethyl benzoate C14 H12 O2 120-51-4 182(4) 191 12 1.046 10

dimethyl naphthalene-2,6-dicarboxylate C14 H12 O4 840-65-3 236(5) 244 12 1.035 10
(Z)-stilbene C14 H12 645-49-8 183(4) 191 12 1.045 10
(E)-stilbene C14 H12 103-30-0 187(3) 195(4) 12 1.044(0.001) 10
benzyloxymethylbenzene C14 H14 O 103-50-4 193(4) 201 12 1.043 10
1-phenylethylbenzene C14 H14 612-00-0 197(0) 205(0) 12 1.042 10
2-phenylethylbenzene C14 H14 103-29-7 197(0) 205(0) 12 1.042 10
di-n-propyl phthalate C14 H18 O4 131-16-8 252(5) 260 12 1.033 10
octylbenzene C14 H22 2189-60-8 262(8) 270(9) 12 1.031 10
4-(2,4,4-trimethylpentan-2-yl)phenol C14 H22 O 140-66-9 268(5) 276 12 1.031 10

93
1,2,3,5-tetraethylbenzene C14 H22 38842-05-6 278(3) 286(3) 12 1.030 10
tetradec-1-ene C14 H28 1120-36-1 313(10) 322(10) 12 1.026 10
1-fluorotetradecane C14 H29 F 593-33-9 326(7) 335 12 1.025 10
tetradecane C14 H30 629-59-4 320(7) 329(8) 12 1.026 10
tetradecan-1-ol C14 H30 O 112-72-1 330(7) 339(7) 12 1.025 10
tetradecan-1-amine C14 H31 N 2016-42-4 337(7) 345 12 1.025 10
[dimethyl(trimethylsilyloxy)silyl]oxy- C14 H42 O5 Si6 107-52-8 522(10) 530 12 1.016 10
[[dimethyl(trimethylsilyloxy)silyl]oxy-
dimethylsilyl]oxy-dimethylsilane
4,4’-(propane-2,2-diyl)diphenol C15 H16 O2 80-05-7 263(0) 271(0) 12 1.032 10
2-phenylpropan-2-ylbenzene C15 H16 778-22-3 229(11) 238(11) 12 1.038 10

nonylbenzene C15 H24 1081-77-2 282(6) 291(6) 12 1.029 10
1,3,5-tri(propan-2-yl)benzene C15 H24 717-74-8 284(4) 292(4) 12 1.029 10
(1R,2S,4R)-1-ethyl-2,4-diisopropyl-1- C15 H30 515-12-8 311(6) 320 12 1.027 10
methyl-cyclohexane
methyl tetradecanoate C15 H30 O2 124-10-7 358(1) 366(1) 12 1.023 10
pentadec-1-ene C15 H30 13360-61-7 331(7) 339(7) 12 1.025 10
pentadecane C15 H32 629-62-9 344(8) 352(8) 12 1.024 10
pentadecan-1-ol C15 H32 O 629-76-5 350(3) 359(3) 12 1.024 10
N,N-dipentylpentan-1-amine C15 H33 N 621-77-2 358(7) 367 12 1.023 10

94
pyrene C16 H10 129-00-0 195(2) 203(2) 12 1.042 10
fluoranthene C16 H10 206-44-0 195(4) 204 12 1.043 10
1-phenylnaphthalene C16 H12 605-02-7 206(4) 214 12 1.040 10
1-hexylnaphthalene C16 H20 2876-53-1 267(5) 276 12 1.031 10
dibutyl benzene-1,2-dicarboxylate C16 H22 O4 84-74-2 297(6) 305 12 1.028 10
diisobutyl phthalate C16 H22 O4 84-69-5 296(6) 304 12 1.028 10
1,2,3,4,5-pentaethylbenzene C16 H26 605-01-6 329(5) 337(5) 12 1.025 10
hexadec-1-ene C16 H32 629-73-2 357(11) 365(11) 12 1.023 10
1-bromohexadecane C16 H33 Br 112-82-3 378(8) 386 12 1.022 10
hexadecane C16 H34 544-76-3 367(8) 375(9) 12 1.022 10
2,2,4,4,6,8,8-heptamethylnonane C16 H34 4390-04-9 363(7) 372 12 1.023 10

hexadecan-1-ol C16 H34 O 36653-82-4 378(10) 387(10) 12 1.022 10
1-octoxyoctane C16 H34 O 629-82-3 375(1) 383(1) 12 1.022 10
N-octyloctan-1-amine C16 H35 N 1120-48-5 381(8) 390 12 1.022 10
bis[[[dimethyl(trimethylsilyloxy)silyl]oxy- C16 H48 O6 Si7 541-01-5 602(12) 611 12 1.014 10
dimethylsilyl]oxy]-dimethylsilane
undecylbenzene C17 H28 6742-54-7 328(7) 337(7) 12 1.025 10
heptadec-1-ene C17 H34 6765-39-5 378(10) 387(10) 12 1.022 10
propan-2-yl tetradecanoate C17 H34 O2 110-27-0 403(8) 411 12 1.021 10
methyl hexadecanoate C17 H34 O2 112-39-0 403(1) 412(1) 12 1.021 10

95
heptadecane C17 H36 629-78-7 391(11) 399(11) 12 1.021 10
heptadecan-1-ol C17 H36 O 1454-85-9 401(8) 409(8) 12 1.020(0.001) 10
chrysene C18 H12 218-01-9 226(1) 234(1) 12 1.037 10
triphenylene C18 H12 217-59-4 228(5) 237 12 1.036 10
1,2-benzanthracene C18 H12 56-55-3 226(0) 234(0) 12 1.037 10
tetracene C18 H12 92-24-0 225(5) 233 12 1.037 10
1,4-diphenylbenzene C18 H14 92-94-4 239(2) 247(2) 12 1.035 10
triphenylphosphane C18 H15 P 603-35-0 260(5) 268 12 1.032 10
(2,3-dimethyl-3-phenylbutan-2-yl)benzene C18 H22 1889-67-4 287(6) 296 12 1.029 10

dodecylbenzene C18 H30 29986-57-0 353(10) 361(10) 12 1.023 10
1,2,3,4,5,6-hexaethylbenzene C18 H30 604-88-6 371(15) 379(15) 12 1.023 10
1,2,4,5-tetra(propan-2-yl)benzene C18 H30 635-11-0 356(7) 364(7) 12 1.023 10
1,3,5-tritert-butylbenzene C18 H30 1460-02-2 358(3) 366(3) 12 1.023 10
(Z)-octadec-9-enoic acid C18 H34 O2 112-80-1 409(1) 417(1) 12 1.020 10
(E)-octadec-9-enoic acid C18 H34 O2 112-79-8 392(8) 400 12 1.021 10
dibutyl decanedioate C18 H34 O4 109-43-3 438(9) 446 12 1.019 10
dihexyl hexanedioate C18 H34 O4 2091-24-9 392(8) 401 12 1.021 10
octadec-1-ene C18 H36 112-88-9 405(15) 413(15) 12 1.020 10

96
1-bromooctadecane C18 H37 Br 112-89-0 424(8) 432 12 1.020 10
1-nonoxynonane C18 H38 O 2456-27-1 419(8) 427 12 1.020 10
octadecane C18 H38 593-45-3 415(12) 423(12) 12 1.020 10
octadecan-1-ol C18 H38 O 112-92-5 425(8) 433(8) 12 1.019 10
[dimethyl(trimethylsilyloxy)silyl]oxy- C18 H54 O7 Si8 556-69-4 682(14) 691 12 1.012 10
[[[[dimethyl(trimethylsilyloxy)silyl]oxy-
dimethylsilyl]oxy-dimethylsilyl]oxy-
dimethylsilyl]oxy-dimethylsilane
benzhydrylbenzene C19 H16 519-73-3 247(5) 256 12 1.034 10
tridecylbenzene C19 H32 123-02-4 377(12) 386(12) 12 1.022 10
methyl (Z)-octadec-9-enoate C19 H36 O2 139152-82-2 434(9) 442 12 1.019 10

methyl octadecanoate C19 H38 O2 27234-05-5 449(1) 457(1) 12 1.019 10
nonadec-1-ene C19 H38 18435-45-5 420(5) 428(5) 12 1.020 10
nonadecane C19 H40 629-92-5 438(12) 446(12) 12 1.019 10
nonadecan-1-ol C19 H40 O 1454-84-8 441(4) 450(4) 12 1.019 10
1,2-diphenylethenylbenzene C20 H16 58-72-0 274(5) 283 12 1.030 10
1,2-diphenylethylbenzene C20 H18 1520-42-9 272(5) 280 12 1.031 10
dihexyl benzene-1,2-dicarboxylate C20 H30 O4 84-75-3 390(8) 398 12 1.021 10
tetradecylbenzene C20 H34 1459-10-5 393(3) 402(3) 12 1.021 10
icos-1-ene C20 H40 3452-07-1 448(13) 456(13) 12 1.018 10

97
icosane C20 H42 112-95-8 461(13) 470(13) 12 1.018 10
icosan-1-ol C20 H42 O 629-96-9 470(10) 478(10) 12 1.017 10
tris(2-methylphenyl) phosphate C21 H21 O4 P 78-30-8 367(7) 376 12 1.023 10
pentadecylbenzene C21 H36 2131-18-2 416(3) 424(3) 12 1.020 10
2,3-dihydroxypropyl (9Z)-octadec-9-enoate C21 H40 O4 111-03-5 511(10) 519 12 1.016 10
methyl icosanoate C21 H42 O2 1120-28-1 495(1) 503(1) 12 1.017 10
henicosane C21 H44 629-94-7 478(10) 487 12 1.017 10
benzo[k]tetraphene C22 H14 53-70-3 276(6) 284 11 1.030 10
diheptyl benzene-1,2-dicarboxylate C22 H34 O4 3648-21-3 436(9) 444 12 1.019 10
hexadecylbenzene C22 H38 1459-09-2 439(3) 447(3) 12 1.019 10
bis(2-ethylhexyl) hexanedioate C22 H42 O4 103-23-1 527(11) 536 12 1.016 10

dioctyl hexanedioate C22 H42 O4 123-79-5 530(11) 538 12 1.016 10
butyl octadecanoate C22 H44 O2 123-95-5 515(10) 523 12 1.016 10
docos-1-ene C22 H44 1599-67-3 490(1) 498(1) 12 1.017 10
docosane C22 H46 629-97-0 501(10) 510 12 1.017 10
heptadecylbenzene C23 H40 14752-75-1 462(4) 470(4) 12 1.018 10
tricosane C23 H48 638-67-5 524(10) 532 12 1.016 10
coronene C24 H12 191-07-1 275(6) 284 12 1.030 10
bis(6-methylheptyl) benzene-1,2- C24 H38 O4 27554-26-3 473(1) 482(0) 12 1.018 10
dicarboxylate
98
di-n-octyl phthalate C24 H38 O4 117-84-0 474(9) 482 12 1.018 10
dioctyl benzene-1,4-dicarboxylate C24 H38 O4 4654-26-6 477(10) 485 12 1.017 10
2,3-di(nonyl)phenol C24 H42 O 1323-65-5 513(10) 522 12 1.016 10
octadecylbenzene C24 H42 4445-07-2 485(4) 493(4) 12 1.017 10
tetracos-1-ene C24 H48 10192-32-2 536(1) 544(1) 12 1.015 10
tetracosane C24 H50 646-31-1 547(11) 555 12 1.015 10
N,N-dioctyloctan-1-amine C24 H51 N 1116-76-3 564(11) 573 12 1.015 10
tritylbenzene C25 H20 630-76-2 324(6) 332 12 1.026 10
pentacosane C25 H52 629-99-2 570(11) 578 12 1.015 10
1,2,2-triphenylethenylbenzene C26 H20 632-51-9 357(7) 365 12 1.023 10
1,2,2-triphenylethylbenzene C26 H22 632-50-8 348(0) 356(0) 12 1.024 10

bis(7-methyloctyl) benzene-1,2- C26 H42 O4 28553-12-0 520(10) 529 12 1.016 10
dicarboxylate
hexacos-1-ene C26 H52 18835-33-1 582(1) 590(1) 12 1.014 10
hexacosane C26 H54 630-01-3 593(12) 601 12 1.014 10
(3β )-cholest-5-en-3-ol C27 H46 O 57-88-5 590(12) 598 12 1.014 10
heptacosane C27 H56 593-49-7 615(12) 624 12 1.014 10
bis(8-methylnonyl) benzene-1,2- C28 H46 O4 89-16-7 564(0) 573(0) 12 1.015 10
dicarboxylate
octacos-1-ene C28 H56 18835-34-2 628(1) 636(1) 12 1.013 10

99
octacosane C28 H58 630-02-4 639(13) 647 12 1.013 10
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)- C29 H50 O 83-46-5 552(11) 560 12 1.015 10
5-ethyl-6-methylheptan-2-yl]-10,13-
dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-
dodecahydro-1H-cyclopenta[a]phenanthren-
3-ol
nonacosane C29 H60 630-03-5 661(13) 670 12 1.013 10
diundecyl benzene-1,2-dicarboxylate C30 H50 O4 3648-20-2 614(12) 623 12 1.014 10
triacont-1-ene C30 H60 18435-53-5 674(1) 682(1) 12 1.012 10
2,6,10,15,19,23-hexamethyltetracosane C30 H62 111-01-3 678(14) 686 12 1.012 10
triacontane C30 H62 638-68-6 684(14) 693 12 1.012 10

dotriacontane C32 H66 544-85-4 730(15) 738 12 1.011 10

100
Errors in experimental data
Table S2 gives an overview of all the problems we encountered along with a possible reason. We
hope this information is useful for sanitizing the databases since these database are crucial tools
for our understanding of chemistry. We would also welcome feedback on this list.
101
Table S2: Suspected experimental errors including some difficult cases for standard thermochemistry tools.
Molecule Property Value Reason
4-hydroxy-4-methylpentan- ∆ f H0 -545.8 12 kJ/mol Value is 80 kJ/mol lower than Dippr which is closer
2-one to experiment
ethyl hydrogen sulfate ∆ f H0 -809.7 9 kJ/mol Value 120 kJ/mol lower than the one from Dippr (-
687.5) which is closer to calculations

(Z)-but-2-enoic acid ∆ f H0 -289.0 9 kJ/mol Value 60 kJ/mol higher than the from Yaws (-354.5)
which is closer to calculations
2-methoxyethanol ∆ f H0 -434.0 12 kJ/mol Value 60 kJ/mol lower than then one from Dippr (-
102
370.6) which is closer to calculations

boron nitride ∆ f H0 477.0 12 kJ/mol Value much higher than the one from Handbook of
chemistry and physics (-647.5) which is closer to
computed values
zinc sulfide ∆ f H0 -58.6 9 kJ/mol Probably issues with treatment of Zn in approxima-
tive model calculations

zinc oxide ∆ f H0 -123.0 9 kJ/mol Probably issues with treatment of Zn in approxima-
tive model calculations
1-methyl-2-pyrrolidinethione ∆ f H0 -195.5 9 kJ/mol Probably something wrong with calculations as 1-
methyl-2-pyrrolidinone has similar value (-200)

perchloric acid ∆ f H0 -129.3 9 kJ/mol High inner polarization effect may lead to incorrect
calculations
thiothionyl fluoride ∆ f H0 -401.4 12 kJ/mol Value 100 kJ/mol lower than for difluorodisulfane
with the same formula and which is closer to calcu-
lations
phosphoric acid ∆ f H0 -1195.0 9 kJ/mol High inner polarization effect may lead to incorrect
calculations similar to perchloric acid

methanesulfonyl chloride ∆ f H0 -858.6 9 kJ/mol Suspect value, seems way too low, maybe the copyist
put an 8 instead of a 3?
103
ethanesulfonyl chloride ∆ f H0 -885.6 9 kJ/mol Suspect value, seems way too low, maybe the copyist
put an 8 instead of a 3?
potassium hydroxide ∆ f H0 -304.6 9 kJ/mol Value 70 kJ/mol lower than other value that is close
to calculations
1,1,2-trifluoroethane ∆ f H0 -730.7 9 kJ/mol Value 60 kJ/mol lower than the one from Yaws (-
669.4) that is closer to calculations

1,1,2-trifluoroethane ∆ f H0 -730.7 11 kJ/mol Value 60 kJ/mol lower than the one from Yaws (-
669.4) that is closer to calculations
1,1,2,2,3-pentafluoropropane ∆ f H0 -564.0 9 kJ/mol Value 530 kJ/mol higher than the one from Yaws (-
1099.8 kJ/mol) that is closer to calculations

1,1,1,3,3-pentafluoropropane ∆ f H0 -1099.8 12 kJ/mol Value 74 kJ/mol higher than the one from Dippr (-
1174 kJ/mol) that is closer to calculations
1,1,1,3,3,3- ∆ f H0 -1299.4 12 kJ/mol Value 69 kJ/mol higher than Dippr (-1368) which is
hexafluoropropane closer to calculations
1,1,1,2,2,3,3,3- ∆ f H0 -1703.2 12 kJ/mol Value is 81 kJ/mol higher than Dippr (-1784.7) and
octafluoropropane the Handbook (-1783.2) which are closer to calcula-
tions
104
methylsulfinylmethane ∆ f H0 -209.2 12 kJ/mol Value is 58 kJ/mol lower than the Handbook which is
close to calculations
1,1,2-trifluoro-2- ∆ f H0 -1521.0 9 kJ/mol Value much lower than for 1,1,1,3,3,3-
(trifluoromethoxy)ethene hexafluoropropan-2-one (-1460 kJ/mol) with the
same formula but that should intuituvely be more
stable
iron oxide ∆ f H0 251.0 12 kJ/mol Probably issues with treatment of Fe in approximative
model calculations
iron sulfide ∆ f H0 370.8 12 kJ/mol Probably issues with treatment of Fe in approximative
model calculations
nickel sulfide ∆ f H0 357.4 12 kJ/mol Probably issues with treatment of Ni in approximative
model calculations
2-methylprop-2-enenitrile ∆ f H0 98.0 12 kJ/mol Value 50-60 kJ/mol lower than for
e.g.vinylacetonitrile (157.8)
methanal ∆ f H0 -138.6 9 kJ/mol Value is 30 kJ/mol lower than Handbook which is

much closer to calculations
tetramethylsilane ∆ f H0 -286.6 12 kJ/mol Value from the inorganic tables in Yaws’ is over 50
105
kJ/mol lower than the organic tables for the same
molecule, which is similar to other sources

2,2,2-trichloroacetyl chloride ∆ f H0 -305.9 12 kJ/mol Value is 65 kJ/mol lower than Handbook and Dippr
which are close to calculations
acetic acid ∆ f H0 -455.1 9 kJ/mol Value is 23 kJ/mol lower than both Handbook and
Yaws which are closer to calculations

1,3-dichlorobut-2-ene ∆ f H0 -32.9 12 kJ/mol Value is 47 kJ/mol higher than Dippr which is closer
to calculations
propyl formate ∆ f H0 -462.7 11 kJ/mol Value is 55 kJ/mol lower than Yaws which is closer to
calculations
1,1,2-trichloro-1,2,2- ∆ f H0 -716.8 11 kJ/mol Value is 43 kJ/mol higher than Dippr which is closer
trifluoro-ethane to calculations
1,1,2-trichloro-1,2,2- ∆ f H0 -705.8 12 kJ/mol Value is 54 kJ/mol higher than Dippr which is closer
trifluoro-ethane to calculations
ethyl (2S)-2- ∆ f H0 -589.7 9 kJ/mol

hydroxypropanoate
2-tert-butyldisulfanyl-2- ∆ f H0 -159.9 12 kJ/mol Value is 42 kJ/mol lower than both Handbook and
106
methylpropane Dippr which are closer to calculations
ethyl benzoate ∆ f H0 -284.0 12 kJ/mol Value is 42 kJ/mol higher than Dippr which is closer
to calculations
acrylamide ∆ f H0 -170.0 12 kJ/mol Value is 40 kJ/mol lower than Handbook which is
closer to calculations
1,2-dichloro-1,1,2,2- ∆ f H0 -900.4 12 kJ/mol Value is 37 kJ/mol higher than Handbook which is

tetrafluoroethane closer to calculations
1-chloro-1,2,2- ∆ f H0 -555.3 9 kJ/mol Value is 50 kJ/mol lower than both Handbook and
trifluoroethene Yaws which are closer to calculations
(2-hydroxyethoxy)ethan-2-ol ∆ f H0 -571.2 11 kJ/mol Value is 20 kJ/mol lower than Dippr which is closer
to calculations
2-aminopentanedioic acid ∆ f H0 -847.4 9 kJ/mol Value is 23 kJ/mol lower than Yaws which is closer to
calculations
1,2,3,4,5,6- ∆ f H0 -105.7 12 kJ/mol Value is 28 kJ/mol lower than Dippr which is closer
hexamethylbenzene to calculations
trimethylalumane ∆ f H0 -94.5 9 kJ/mol Value is 20 kJ/mol lower than handbook which is

(2R)-1-aminopropan-2-ol ∆ f H0 -219.3 12 kJ/mol Value uncertain as 20 kJ/mol higher than another
107
value from the same reference which is closer to cal-
culations
pentan-1-ol ∆ f H0 -312.1 12 kJ/mol Value uncertain as 12 kJ/mol lower than another value
from the same reference and 17 kJ/mol lower than
both Dippr and Handbook which are closer to calcu-
lations
bromine fluoride ∆ f H0 -93.8 11 kJ/mol Value is 35 kJ/mol lower than Yaws which is closer to
calculations
trichloro(fluoro)methane ∆ f H0 -268.3 11 kJ/mol Value is 20 kJ/mol higher than both Yaws and Dippr
which are closer to calculations

N,N-diethylaniline ∆ f H0 62.1 12 kJ/mol Value is 22 kJ/mol higher than Dippr which is closer
to calculations
quinoline ∆ f H0 222.3 12 kJ/mol Value is 22 kJ/mol higher than Handbook which is
ethyl 3-oxobutanoate ∆ f H0 -560.0 12 kJ/mol Value is 21 kJ/mol higher than Dippr which is closer
to calculations
2-tert-butylsulfanyl-2- ∆ f H0 -165.8 12 kJ/mol Value is 22 kJ/mol higher than both Dippr and Hand-
108
methylpropane book which are closer to calculations
methyl hexanoate ∆ f H0 -527.0 12 kJ/mol Value is 35 kJ/mol lower than Handbook which is
methyl octanoate ∆ f H0 -560.2 12 kJ/mol Value is 25 kJ/mol lower than Handbook which is
methyl pentanoate ∆ f H0 -507.0 12 kJ/mol Value is 36 kJ/mol lower than Handbook which is
phenylmethanamine ∆ f H0 62.2 9 kJ/mol Value is 32 kJ/mol lower than Handbook which is
phenylmethanamine ∆ f H0 62.2 12 kJ/mol Value is 32 kJ/mol lower than Handbook which is
methyl decanoate ∆ f H0 -595.3 12 kJ/mol
(3E)-2-methylpenta-1,3- ∆ f H0 74.4 12 kJ/mol Value is 30 kJ/mol higher than Dippr which is closer
diene to calculations
(3E)-2-methylpenta-1,3- ∆ f H0 65.7 12 kJ/mol Value is 22 kJ/mol higher than Dippr which is closer
diene to calculations
(3E)-1,3-hexadiene ∆ f H0 75.5 12 kJ/mol Value is 22 kJ/mol higher than Dippr which is closer
to calculations
109
to calculations
to calculations
to calculations
(2E,4E)-hexa-2,4-diene ∆ f H0 74.4 12 kJ/mol Value uncertain as 30 kJ/mol higher than another
culations
(1S,2R)-1,2,4- ∆ f H0 -188.7 12 kJ/mol Value is 30 kJ/mol lower than Dippr which is closer
trimethylcyclopentane to calculations
trichloro(methyl)germane ∆ f H0 -339.0 9 kJ/mol Value is a prediction from the year 1969 and way off
from modern calculations
(E)-1,4-dichlorobut-2-ene ∆ f H0 -32.9 12 kJ/mol Value uncertain as 34 kJ/mol higher than another
culations
2,2-dimethylpropane-1,3-diol ∆ f H0 -447.0 12 kJ/mol Value is 28 kJ/mol higher than Dippr which is closer
to calculations
110
white phosphor ∆ f H0 316.4 12 kJ/mol Value is 258 kJ/mol higher than Handbook which is
white phosphor ∆ f H0 316.5 9 kJ/mol Value is 258 kJ/mol higher than Handbook which is
white phosphor ∆ f H0 316.5 11 kJ/mol Value is 258 kJ/mol higher than another value from
same reference which is closer to calculations

thiourea ∆ f H0 -25.0 9 kJ/mol Value is 48 kJ/mol lower than Handbook which is
trichloro(methyl)silane ∆ f H0 -528.9 11 kJ/mol Handbook is quite different from Yaws and Dippr
which are closer to calculations.

trichloro(methyl)silane ∆ f H0 -528.9 12 kJ/mol Yaws has two different values, one in the inorganic ta-
ble and one in the organic table. The first one is quite
different from Dippr which is closer to calculations..
3,5-dimethylaniline S0 218.6 12 J/mol K Value more than 100 J/mol K lower than either N,N-
dimethylaniline or 2,4,6-trimethylpyridine with the

same formula and which is close to calculations
111

N-ethylaniline S0 264.7 12 J/mol K Value more than 100 J/mol K lower than either N,N-
1,2,3-trichloropropane S0 269.6 12 J/mol K Value seems incompatible with the DeltaSform
1-chloro-2-methylpropane S0 286.8 12 J/mol K Value seems incompatible with the DeltaSform
methylsulfinylmethane S0 224.7 12 J/mol K Value seems incompatible with the DeltaSform

methanesulfonic acid S0 191.0 12 J/mol K The value seems exteremely low
methanesulfonic acid S0 189.0 9 J/mol K The value seems exteremely low
tetramethoxysilane S0 415.6 9 J/mol K The value seems exteremely low
1,1,2-trimethylcyclopropane S0 229.2 12 J/mol K Value much lower than e.g. (1R,2S)-1-ethyl-2-
methylcyclopropane (364.4) with the same formula

1-bromo-2-methylpropane S0 255.5 12 J/mol K Value much lower then for 2-bromo-2-methylpropane
(332)
112
2-methyltetrahydrofuran S0 249.0 12 J/mol K Value about 70-100 J/mol K lower than other
molecules with the same formula like cyclopentanol

oxane S0 233.7 9 J/mol K Value about 70-100 J/mol K lower than other
molecules with the same formula like cyclopentanol
morpholine S0 232.0 9 J/mol K Value more than 100 J/mol K lower than other
molecules with the same formula like N,N-

dimethylacetamide
morpholine S0 232.5 12 J/mol K Value more than 100 J/mol K lower than other
molecules with the same formula like N,N-

dimethylacetamide
perchloric acid S0 181.9 9 J/mol K High inner polarization effect may lead to incorrect
calculations
pyrazine S0 444.9 9 J/mol K Experimental value might be wrong as molecules
whose structure is similar to pyrazine have much

lower S0, e.g. pyrimidine.
dimethyl benzene-1,2- S0 661.6 12 J/mol K Three calculations for similar molecules with formula
113
dicarboxylate C10H10O4 all yield similar results, 170 kJ/mol lower
than the experimental value, suggesting the experi-

mental value may be wrong
1,2-oxazole S0 371.9 9 J/mol K Value is 100 J/mol K higher than for isoxazole with
same formula and similar structure
furan-2-ylmethanol S0 408.2 12 J/mol K Value is 100 J/mol K higher than for 2-methylfuran
and 3-methylfuran with same formula and similar
structure
(2Z)-4,4-dimethylpent-2-ene S0 253.8 12 J/mol K Value is about 80 J/mol K lower than all other
molecules with the same formula

(1S,2S)-1,2,4- S0 332.5 12 J/mol K Value about 50-80 J/mol K lower than similar
trimethylcyclopentane molecules like propylcyclopentane, (1S,2R)-1-ethyl-
2-methylcyclopentane
(1R,2R,3S)-1,2,3- S0 332.5 12 J/mol K One of six isomers that have exactly the same entropy
trimethylcyclopentane which is however 50-80 J/mol K lower than similar

molecules like propylcyclopentane, (1S,2R)-1-ethyl-
114
(1R,3R)-1,2,3- S0 332.5 12 J/mol K One of six isomers that have exactly the same entropy

(1R,2S,3S)-1,2,3- S0 332.5 12 J/mol K One of six isomers that have exactly the same entropy

(1R,2S,4R)-1,2,4- S0 332.5 12 J/mol K One of six isomers that have exactly the same entropy

(1S,2R)-1,2,4- S0 332.5 12 J/mol K One of six isomers that have exactly the same entropy

(1S,2S)-1,2,4- S0 332.5 12 J/mol K One of six isomers that have exactly the same entropy
115

1-methyl-1- S0 525.7 12 J/mol K Over 100 J/mol K higher than four isomers of 1-
propylcyclopentane methyl-2-propylcyclopentane (that suspiciously all
have the same value at 413.8)

1-methyl-1-(propan-2- S0 516.2 12 J/mol K Over 100 J/mol K higher than four isomers of 1-
yl)cyclopentane methyl-2-propylcyclopentane with the same formula
(that suspiciously all have the same value at 413.8)
1,1-diethylcyclopentane S0 525.7 12 J/mol K Over 100 J/mol K higher than four isomers of 1-
methyl-2-propylcyclopentane with the same formula

(that suspiciously all have the same value at 413.8)
2-(2-methoxyethoxy)ethanol S0 573.8 12 J/mol K Value 150 J/mol K higher than computed, and most
likely incompatible with the other thermodynamic pa-
rameters
1,1,2,3,3,3-hexafluoroprop-1- S0 491.8 12 J/mol K Value 100 kJ/mol higher than for

ene e.g.hexafluoropropane with almost the same for-
mula (2 additional H) and which is closer to
116
calculations
1,1,2,3,3,3-hexafluoroprop-1- S0 483.0 9 J/mol K Value 100 kJ/mol higher than for

ene e.g.hexafluoropropane with almost the same for-
mula (2 additional H) and which is closer to
calculations
(2S,5R)-2,5- S0 245.6 12 J/mol K Value at least 100 J/mol K lower than molecules with
dimethyltetrahydrofuran the same formula such as cyclohexanol (352.9)
2,2-dimethylpropanal S0 301.2 12 J/mol K Value 40-70 J/mol K lower than molecules with the
same formula (e.g. 2-methylbutanal 367.2 J/mol K)
2,4,6-trimethyl-1,3,5- S0 337.5 9 J/mol K Value at least 100 J/mol K lower than molecules
trioxane with the same formula such as 2-ethoxyethyl acetate

(492.3)
2,4,6-trimethyl-1,3,5- S0 338.3 12 J/mol K Value at least 100 J/mol K lower than molecules
trioxane with the same formula such as 2-ethoxyethyl acetate
(492.3)
2-isocyano-2-methylpropane S0 420.0 12 J/mol K Value at least 50 J/mol K higher than molecules with
the same formula such as pentanenitrile (366)
2-isocyanopropane S0 399.9 12 J/mol K Value at least 80 J/mol K higher than molecules
117
with the same formula such as 2-methylpropanenitrile
(313)
1,1,1,2,2-pentafluoro-2- S0 480.7 9 J/mol K Value at least 100 J/mol K higher than calculation
methoxyethane for this molecule and for 2-(difluoromethoxy)-1,1,1-
trifluoroethane (386.8) with the same formula
(2R)-2-ethyl-1,1- S0 483.3 12 J/mol K One of four isomers that have exactly the same en-
dimethylcyclopentane tropy which is however about 70 J/mol K higher than
calculated values
(3R)-3-ethyl-1,1- S0 483.3 12 J/mol K One of four isomers that have exactly the same en-

calculated values
(1R,2S)-1-ethyl-1,2- S0 483.3 12 J/mol K One of four isomers that have exactly the same en-
calculated values
(1R,2R)-1-ethyl-1,2- S0 483.3 12 J/mol K One of four isomers that have exactly the same en-
calculated values
118
(1S,2R,4S)-4-ethyl-1,2- S0 371.4 12 J/mol K One of two isomers that have exactly the same en-
dimethylcyclopentane tropy which is however about 40 J/mol K lower than

calculated values
(1S,2R,4R)-4-ethyl-1,2- S0 371.4 12 J/mol K One of two isomers that have exactly the same en-
dimethylcyclopentane tropy which is however about 40 J/mol K lower than
calculated values
(2R,3S)-butane-2,3-diol S0 418.7 12 J/mol K 40 J/mol K higher than other isomers like (2S,3S)-
butane-2,3-diol
butane-2,3-diol S0 418.7 12 J/mol K 40 J/mol K higher than other isomers like (2S,3S)-
butane-2,3-diol
3-ethylcyclopent-1-ene S0 394.6 12 J/mol K 40 J/mol K higher than isomer 1-ethylcyclopent-1-ene
(355) and 30 J/mol K higher than dimethylcyclopent-
1-ene isomers
4-ethylcyclopent-1-ene S0 418.8 12 J/mol K 60 J/mol K higher than isomer 1-ethylcyclopent-1-ene
(355) and 50 J/mol K higher than dimethylcyclopent-

1-ene isomers
4,4-dimethylcyclopent-1-ene S0 394.6 12 J/mol K 40 J/mol K higher than isomer 1-ethylcyclopent-
119
1-ene (355) and 30 J/mol K higher than other
dimethylcyclopent-1-ene isomers
pent-2-yne S0 305.0 12 J/mol K 25 J/mol K lower than pent-1-yne (330.12) or penta-
dienene isomers which intuitively should have lower
S0
2-methylprop-2-enenitrile S0 224.2 12 J/mol K Value 80 J/mol K lower than for e.g.vinylacetonitrile

(304)
(2Z)-3,4,4-trimethylpent-2- S0 471.9 12 J/mol K Value 60 higher than similar (2E)-3,4,4-
ene trimethylpent-2-ene (411.5) and than calculations
2,2,4,4-tetramethylpentan-3- S0 537.9 12 J/mol K Value 30-40 J/mol K higher than molecules
one with greater intrinsic flexibility such as 2,6-

dimethylheptan-4-one (509) and 50 J/mol K higher
than calculation
2-hydroxyacetaldehyde S0 272.3 9 J/mol K Value 15 J/mol K lower than molecules with the same
formula but lower intrinsic flexibility (acetic acid,
283.5 J/mol K)
1,3-dihydro-2-benzofuran S0 183.1 9 J/mol K Value 200 J/mol K lower than molecules with the
same formula and similar structure
120
isocyanomethane S0 474.6 12 J/mol K Value is an estimate that is 230 J/mol K higher than
then one from the Handbook that is identical to calcu-

lations
2-methyl-1-benzothiophene S0 499.4 9 J/mol K Value is 195 J/mol K higher than structurally similar
2-methyl-1-benzofuran (302-304)
methylimino(oxo)methane S0 195.5 9 J/mol K Value is 75 J/mol K lower than the one from Yaws’
that is closer to calculations
methylsulfanylethane S0 205.7 12 J/mol K Both propane-1-thiol and propane-2-thiol with the
same formula and amount of flexibility have S0 larger

than 300
propane-1,3-diol S0 303.0 12 J/mol K Value is 55 J/mol K lower than Dippr which is close
to calculations
(2R)-2-chlorobutane S0 330.9 12 J/mol K Value is uncertain according to reference and same
reference has another value that is 30 J/mol K higher

1,1,1,3,3-pentafluoropropane S0 234.2 9 J/mol K Value 150 J/mol K lower than Yaws which is close to
calculations
121
N,N-diethylaniline S0 386.6 9 J/mol K Value 75 J/mol K lower than Yaws which is close to
calculations
N-propylpropan-1-amine S0 320.0 9 J/mol K Value is 110 J/mol K lower than Yaws which is close
to calculations
(4S)-2-methylpentane-2,4- S0 457.5 12 J/mol K Value is 49 J/mol K higher than Dipper which is close
diol to calculations
3-methylbutanoic acid S0 431.1 12 J/mol K Value is 41 J/mol K higher than Dipper which is close
to calculations
methanal S0 249.0 9 J/mol K Value is 30 J/mol K higher than Yaws and the Hand-
book which are close to calculations

pentane-2,4-dione S0 404.4 12 J/mol K Value is 41 J/mol K higher than Dipper which is close
to calculations
2-tert-butyldisulfanyl-2- S0 571.4 12 J/mol K Value is 71 J/mol K higher than Dipper which is close
methylpropane to calculations
ethyl 3-oxobutanoate S0 485.8 12 J/mol K Value is 43 J/mol K higher than Dipper which is close
to calculations
bromine monoxide S0 290.8 12 J/mol K Value is 58 J/mol K higher than Dipper which is close
122
to calculations
1,1,2-trimethylcyclopentane S0 444.4 12 J/mol K Value is 57 J/mol K higher than Dipper which is close
to calculations
1,1,3-trimethylcyclopentane S0 444.4 12 J/mol K Value is 57 J/mol K higher than Dipper which is close
to calculations
(2E)-4,4-dimethylhex-2-ene S0 465.0 12 J/mol K Value is uncertain according to reference and same

reference has another value that is 60 J/mol K higher
1,3-dichlorobut-2-ene S0 411.2 12 J/mol K Value is 58 J/mol K higher than Dipper which is close
to calculations
4-methylaniline S0 389.6 12 J/mol K Value is 43 J/mol K higher than Dipper which is close
to calculations
N-propan-2-ylpropan-2- S0 450.6 12 J/mol K Value is 39 J/mol K higher than Dipper which is close
amine to calculations
propane-1,2-diol S0 352.0 9 J/mol K Value 38 J/mol K higher than Yaws which is close to
calculations
2,4,4-trimethylpent-1-ene S0 444.1 12 J/mol K Value is 38 J/mol K higher than Dipper which is close
to calculations and it is uncertain as the same refer-
ence has another value that is 38 J/mol K lower
123
acetic acid S0 312.3 12 J/mol K Value is 30 J/mol K higher than Dippr and the Hand-
book which are close to calculations

3-methylaniline S0 323.6 12 J/mol K Value is 30 J/mol K lower than both Dippr and the
Handbook which are close to calculations, and than
2-methylaniline ( 350)
(2E)-3,4,4-trimethylpent-2- S0 444.1 12 J/mol K Value is uncertain according to reference and same

ene reference has another value that is 32 J/mol K higher
(2E)-5,5-dimethylhex-2-ene S0 377.2 12 J/mol K Value about 70 J/mol K lower than other dimethyl-
hexene compounds
white phosphor S0 163.1 9 J/mol K Value is about 120 lower than the correct one
5,5-dimethylhex-1-ene S0 393.9 12 J/mol K Value about 60 J/mol K lower than other dimethyl-
hexene compounds
propane-1,2,3-triol S0 397.2 12 J/mol K Value about 40 and 90 J/mol K higher than propane-
1,3-diol and propane-1,2-diol with similar structures

ethyl hydrogen sulfate S0 335.1 12 J/mol K Value is 25 J/mol K lower than Dippr and even lower
than calculations
124
butane-1,2-diol S0 406.5 9 J/mol K Value is 34 J/mol K higher than Yaws which is really
close to calculations
2,2-dimethylpropan-1-ol S0 401.2 12 J/mol K Value is 31 J/mol K higher than Dippr which still is
higher than calculations
2-methoxyphenol S0 350.4 9 J/mol K Value is 49 J/mol K lower than Yaws and 29 J/mol K
lower than calculations

propane-1,2,3-triol S0 408.3 9 J/mol K Value about 50 and 100 J/mol K higher than propane-
1,3-diol and propane-1,2-diol with similar structures
Simulation Results per Property
Table S3: Statistics of a linear fit of calculated to the experimental Standard Entropy (S0 )
values according to y = ax. Uncertainties in the calculation results are used as weights in the
fit. Number of quantum calculations Nqn and the number of experimental data points Nexp .
Root mean square deviation (RMSD, J/mol K) from experimental values, average relative
deviation in % and the coefficient of determiniation R2 are given.
Source Nqm Nexp a RMSD % Dev. R2

CBS-QB3 2123 1294 0.96 22.6 4 96.3%
G2 2039 1303 0.94 27.5 6 95.9%
G3 2042 1299 0.94 27.4 6 96.0%
G4 2009 1273 0.96 22.1 4 96.2%
W1BD 775 460 0.98 12.4 3 95.2%
W1U 672 396 0.98 11.5 3 95.3%
125
Standard Entropy in the gas phase
126
Table S4: Standard Entropy (J/mol K) from experiment and calculations in the gas phase. Outliers (exceeding a relative tolerance
of 10%) are printed in bold blue, those exceeding a relative tolerance of 20% in italic red. Experimental problem cases are also
marked in italic red.
Molecule Formula Experiment CBS-QB3 G2 G3 G4 W1BD W1U
S0 (J/mol K)
(E)-difluorodiazene N2 F2 263 12 261 258 258 261 261 261
(Z)-difluorodiazene N2 F2 260 12 263 259 259 262 263 263
oxygen monofluoride FO 211 211 211 211 211 211
aluminium bromide oxide AlBrO 256 253 254 255
aluminium tribromide AlBr3 349 12 364 359 360 363
aluminium chloride oxide AlClO 244 242 242 244 257 257
127
trichloroalumane AlCl3 315±1 12 314 311 311 313 313 313
aluminium fluoride oxide AlFO 233 229 229 231 188 188
trifluoroalumane AlF3 277 11 278 275 275 278 278 278
trichloroarsane AsCl3 327 11 329 321 322 329
trifluoroarsane AsF3 289 11 291 285 286
beryllium bromide chloride BeBrCl 254 252 254 254
beryllium bromide fluoride BeBrF 242 240 242 241
beryllium dibromide BeBr2 260 255 260 260
beryllium chloride fluoride BeClF 230 230 230 230 245 245
beryllium dichloride BeCl2 252 12 245 245 245 245 245 245
S0 (J/mol K)
beryllium difluoride BeF2 228 12 213 212 212 220 221 221
beryllium oxide BeO 198 12 197 197 197 197 197 197
beryllium selenide BeSe 222 222 222 222
beryllium sulfide BeS 210 12 210 210 210 210 210 210
oxo-oxoboranyloxy-borane B2 O3 282±3 11 291 289 289 291
boron nitride BN 212±1 11 197 197 197 197 197 197
tetrafluoroborate BF4− 270 267 267 269 269 269
tribromoborane BBr3 324 11 325 322 322 324

128
trichloroborane BCl3 290 11 290 287 287 290 290 290
trifluoroborane BF3 254 11 255 253 253 254 255 255
boron phosphide BP 211 210 210 211 211 211
bromine chloride BrCl 240 11 240 239 239 240
bromine fluoride BrF 229 11 229 228 228 229
molecular bromine Br2 245±1 11 240 238 239 240
bromine pentafluoride BrF5 322±2 11 334 314 314 325
bromo(trifluoro)silane BrF3 Si 330 325 325 329
calcium bromide chloride CaBrCl 317 303 311
calcium bromide fluoride CaBrF 230 243 250 256
calcium bromide CaBr2 315 12 272 238 269 270

S0 (J/mol K)
calcium chloride fluoride CaClF 219 282 240 249
calcium chloride CaCl2 290 12 297 282 287
calcium fluoride CaF2 274 12 274 262 273
calcium oxide CaO 220 12 219 219 219
calcium selenide CaSe 245 246 245 244
calcium sulfide CaS 233 12 232 234 232 232
chlorine fluoride ClF 218 11 218 217 217 218 218 218
chlorine oxide ClO 227 11 221 221 221 221 221 221
129
molecular chlorine Cl2 223 11 217 216 216 217 217 217
chloro(trifluoro)silane SiClF3 309 12 308 304 304 307 308 308
difluorosilicon F2 Si 253 11 257 256 256 257 257 257
N-oxonitramide N2 O3 311±4 11 299 290 290 298 299 299
fluorine azide FN3 268 265 265 268 268 268
molecular fluorine F2 203 11 197 196 196 196 196 196
oxogermanium GeO 224 11 224 224 223 224
selenoxogermanium GeSe 248 247 247 248
sulfanylidenegermanium GeS 232±2 11 236 235 235 236
lithium bromide LiBr 224 12 224 224 225 224
lithium chloride LiCl 213 12 213 213 213 213 213 213
S0 (J/mol K)
lithium fluoride LiF 200 12 200 200 200 200 200 200
lithium potassium KLi 229 230 230 229
lithium sodium LiNa 219 220 220 219 219 219
magnesium bromide chloride BrClMg 244 243 244 243
magnesium bromide fluoride BrFMg 242 239 241 241
magnesium dibromide MgBr2 301 12 279 276 279 278
magnesium chloride fluoride ClFMg 224 222 222 222 265 265
magnesium dichloride MgCl2 277 12 257 256 256 255 266 266
130
magnesium difluoride MgF2 257 12 233 231 231 231 242 242
magnesium oxide MgO 213 12 213 213 213 224 213 213
magnesium selenide MgSe 237 237 237 237
magnesium sulfide MgS 225 12 225 225 225 225 225 225
nitrate NO3− 251 250 250 251 251
nitric oxide NO 211 11 205 205 205 205 205 205
azanylidynearsane AsN 223 222 222 223
nitrogen dioxide NO2 240 11 240 239 239 240 240 240
molecular nitrogen N2 192±1 11 186 185 185 186 186 186
azanylidynephosphane NP 211 11 211 211 211 211 211 211
sulfidonitrogen NS 217 217 217 217

S0 (J/mol K)
nitrogen trichloride Cl3 N 297 9 299 291 291 298 298 298
nitrogen trifluoride NF3 261 11 261 257 257 260 261 261
nitrosyl bromide BrNO 274±1 11 273 272 272 273
nitrosyl chloride NClO 262 11 262 260 260 261 261 261
nitrosyl fluoride FNO 248±1 11 248 245 245 247 248 248
nitrous oxide N2 O 220 11 220 218 218 219 219 219
nitryl fluoride FNO2 260 11 265 261 261 264 264 264
nitryl chloride ClNO2 272 11 278 273 273 278 278

131
molecular oxygen O2 205 11 199 199 199 199 199 199
ozone O3 239 11 238 236 236 238 238 238
perchlorate ClO4− 265 261 261 264
perchloryl fluoride ClFO3 279 11 282 275 275 280 279 279
phosphate O4 P−−− 281 277 277 281 281 281
arsenic monophosphide AsP 235 234 234 235
hexafluorophosphate F6 P− 331 321 321 326 327 327
trichlorophosphane PCl3 312±1 11 314 308 308 313
trifluorophosphane PF3 273 11 275 271 271 274 274 274
phosphorus(V) oxychloride Cl3 OP 325±1 11 336 328 328 335 335 335
phosphorus(V) oxyfluoride PF3 O 285 11 288 284 284 287 286 286
S0 (J/mol K)
potassium bromide KBr 251±1 12 250 250 251 250
potassium chloride KCl 239 11 239 240 239 239
potassium fluoride KF 227 12 225 226 225 225
potassium lithium oxide KLiO 264 267
selenium dioxide O2 Se 263 261 260 263
selenium oxide sulfide OSSe 281 279 278 281
silicon monosulfide SiO 224 11 224 223 223 224 224 224
oxoniumylidynesilanide SiO 211±1 11 211 211 211 211 211 211

132
sodium bromide NaBr 241 11 241 241 241 241
sodium chloride NaCl 230 12 230 230 230 229 230 230
sodium fluoride NaF 217±1 12 217 216 216 216 217 217
sodium lithium oxide LiNaO 255 254 257 257
sodium potassium oxide KNaO 279 282
sulfate O4 S−− 265 262 262 265 264 264
sulfur dioxide SO2 248 11 248 247 247 248 248 248
fluoro thiohypofluorite SF2 258 12 260 257 257 258 258 258
sulfur trioxide SO3 257 11 257 254 254 257 257 257
sulfur hexafluoride SF6 292±1 11 325 313 313 320 320 320
sulfur monofluoride FS 219 218 218 218 218 218

S0 (J/mol K)
sulfur tetrafluoride SF4 300±1 11 306 296 296 302 302 302
1,1,2,2-tetrafluorohydrazine N2 F4 301 11 314 304 304 313 315 315
tetrafluorosilane SiF4 283 11 284 281 281 283 284 284
thionitrosyl chloride ClNS 273 267 267 271 272 272
thionitrosyl fluoride FNS 259 256 256 258 259 259
thiazyl fluoride FNS 261 257 257 259 260 260
thionyl chloride SOCl2 310 11 310 303 303 309 309 309
trichloro(fluoro)silane SiCl3 F 336 12 333 327 327 332 332 332

133
trifluoramine oxide F3 NO 287 278 278 286 286 286
boron monofluoride BF 200 11 201 200 200 200 200 200
sulfur dichloride SCl2 282±1 12 283 280 280 282 282 282
fluorooxy hypofluorite F2 O2 277 11 273 267 267 271 272 272
difluorine monoxide F2 O 247±1 11 247 244 244 246 247 247
arsenic trinitrogen AsN3 285 278 278 285
selenium hexafluoride SeF6 315±1 11 322 306 308 316
tetrachlorogermane GeCl4 348 11 351 345 344 351
tetrafluorogermane GeF4 302 11 305 300 298 304
sulfuryl fluoride SO2 F2 284 11 287 281 281 285 285 285
tetrachloroalumanuide AlCl4− 348 343 343 347 348 348

S0 (J/mol K)
tetrafluoroalumanuide AlF4− 296 292 292 296 296 296
monochloro-trifluoroaluminate AlClF3− 331 326 326 330 331 331
dichloro-difluoroaluminate AlCl2 F2− 344 339 339 343 344 344
trichloro-monofluoroaluminate AlCl3 F− 357 352 352 356
dioxidophosphanyl phosphite O5 P2−4 338 331 331 338 338 338
aluminium monofluoride AlF 209 209 209 209 209 209
bromine monoxide BrO 233 11 227 227 227 227
bromine dioxide BrO2 271 11 277 274 274 276

134
calcium monochloride CaCl 228 229 228 228
trifluoro-λ 3 -chlorane ClF3 282±1 11 282 273 273 280 280 280
oxocopper CuO 235 12 224
fluorogallium FGa 222 221 221 222
lithium monoxide LiO− 200 200 200 200 200
difluorogermanium F2 Ge 272 269 269 271
thionyl difluoride SOF2 279 11 283 275 276 280 280 280
phosphorus monoxide OP 223 11 218 218 218 218 218 218
sulfur monoxide OS 222 11 222 221 221 222 222 222
disulfur monoxide S2 O 267 12 267 265 265 267 267 267
oxotitanium TiO 233 12 212 212

S0 (J/mol K)
selenium tetrafluoride F4 Se 322 310 311
thiazyl trifluoride F3 NS 291 282 282 288 287 287
trifluoro(sulfanylidene)-λ 5 -phosphane PSF3 298 12 301 296 296 299 299 299
thiothionyl fluoride S2 F2 293 12 297 290 290 294 294 294
difluorozinc F2 Zn 256 255
titanium dichloride difluoride TiCl2 F2 350 347
iron difluoride FeF2 265 12 275
iron sulfide FeS 252 12 226 228

135
nickel dichloride NiCl2 294 12 293
zinc oxide ZnO 234 9 220 218
cobalt oxide fluoride CoFO 201
titanium tetrafluoride TiF4 315 12 301
titanium tetrachloride TiCl4 354±1 11 352 349
nickel difluoride NiF2 271 270
titanium trichloride fluoride TiCl3 F 361 358
zinc chloride fluoride ZnClF 269
iron oxide FeO 242 12 232 221
manganese trifluoride MnF3 304
zinc dichloride ZnCl2 269

S0 (J/mol K)
titanium chloride trifluoride TiClF3 338 335
white phosphor P4 280 11 301 296 296 301 300 300
tricyclo[1.1.0.02,4]tetraarsane As4 349 342 343 348
copper bromide CuBr 242
copper chloride CuCl 237 12 231
copper fluoride CuF 226 12 220
sodium potassium NaK 239 241 241 239
iron selenide FeSe 238

136
nickel dibromide NiBr2 316
nickel selenide NiSe 239
nickel sulfide NiS 252 12 227
oxonickel NiO 215
difluorodisulfane S2 F2 294 12 297 292 292 295 295 295
sulfite SO3− − 261 257 257 260
thiosulfate S2 O3− − 295 288 288 293 293 293
zinc sulfide ZnS 237 236
trichlorogallane Cl3 Ga 334 9 341 338 338 340
tetrachlorosilane Cl4 Si 331 11 354 348 348 353 353 353
dilithium Li2 197 11 197 198 198 197 197 197

S0 (J/mol K)
disilicon Si2 230 11 218 218 218 218 218 218
diphosphorus P2 218 11 218 217 217 218 218 218
disulfur S2 228 11 223 222 222 222 222 222
pentafluorophosphorane PF5 301 11 290 285 285 288 288
pentachlorophosphorane PCl5 364±1 11 356 357 357 366
sulfuryl dichloride Cl2 O2 S 312±1 11 320 312 312 320 319 319
thiothionyl dichloride Cl2 S2 318 311 311 317 317 317
disulfur dichloride Cl2 S2 327 12 323 323 328 328 328

137
dichlorosilylene SiCl2 289 286 286 288 288 288
dialuminium hexachloride Al2 Cl6 486 477
dinitrogen tetroxide N2 O4 304 11 313 304 304 313 313 313
difluoroboranyl(difluoro)borane B2 F4 318±1 11 339 309 309 342
fluorine monoxide OF 216 11 211 211 211 211 211 211
oxosilylene SiO 211 211 211 211 211 211
azide N3− 218 217 217 218 218 218
nitronium NO2+ 214 212 212 214 214 214
beryllium bromide hydroxide BeBrOH 275 273 276 275
beryllium chloride hydroxide BeClOH 263 264 264 263 264 264
beryllium fluoride hydroxide BeFOH 251 252 252 251 251 251
S0 (J/mol K)
λ -borane BH 172 11 172 172 172 172 172 172
calcium bromide hydroxide CaBrOH 302 307 308
calcium chloride hydroxide CaClOH 300 294 300
calcium fluoride hydroxide CaFOH 287 284 288
dibromoarsine AsBr2 H 329 323 324 328
dibromoborane HBBr2 297 296 296 297
dichloroarsine HAsCl2 305 301 301 304
dichloroborane HBCl2 274 273 273 274 274 274

138
dichlorophosphane Cl2 HP 291 288 288 291 291 291
difluoramine F2 HN 253 11 253 250 250 252 253 253
difluoroarsine AsF2 H 280 276 277 279
difluoroborane BF2 H 245 244 244 244 244 244
difluorophosphane F2 HP 266 263 263 265 265 265
hydrogen azide HN3 239 11 239 238 238 239 239 239
hydrogen bromide HBr 199 11 198 198 198 198
hydrogen chloride HCl 187 11 187 186 186 187 187 187
hydrogen fluoride HF 174 11 174 173 173 174 174 174
hydrogen phosphate HO4 P−− 294 289 289 294 293 293
hydrogen sulfate HO4 S− 310 300 300 304 305 305

S0 (J/mol K)
λ 1 -oxidane HO 184 11 178 178 178 178 178 178
hydroxide HO− 172 172 172 172 172 172
hypochlorous acid HOCl 237±1 11 237 235 235 236 236 236
hypofluorous acid HFO 226 225 225 226 226 226
λ 1 -azane HN 181 11 181 181 181 181 181 181
lithium hydride LiH 171 12 171 171 171 171 171 171
lithium hydroxide LiOH 213±3 11 209 213 213 212 210 210
magnesium bromide hydroxide HBrMgO 283 295 249

139
magnesium chloride hydroxide HClMgO 271 249 249 285 286 286
magnesium fluoride hydroxide HFMgO 221 274 272 208 208
nitric acid HNO3 267±1 11 266 263 263 266 266 266
nitroxyl HNO 221 220 220 221 221 221
nitrous acid HNO2 253±3 11 248 246 246 248 248 248
perchloric acid ClHO4 182 9 301 293 293 300 297 297
phosphoxide hydrodoxide HO2 P− 262 260 260 262 262 262
potassium hydride KH 198 12 198 198 198 198
potassium hydroxide KOH 231±11 11 236 234 234 236
sodium hydride HNa 188 12 188 188 188 188 188 188
sodium hydroxide NaOH 229±1 11 236 227 227 245 238 238
S0 (J/mol K)
trichlorosilicon SiHCl3 314 11 315 311 311 315
trifluorosilane SiHF3 275±4 11 278 276 276 278
λ 1 -sulfane HS 196 11 192 192 192 192 192 192
thionylimide HNOS 257 255 255 257 257 257
oxophosphane HOP 236 235 235 236 236 236
zinc bromide hydroxide ZnBrOH 299 302
titanium trichloride hydroxide TiCl3 OH 388
nickel chloride hydride NiClH 260

140
zinc chloride hydride ZnClH 243
nickel fluoride hydride NiFH 248
zinc fluoride hydride ZnFH 231
zinc fluoride hydroxide ZnFOH 274 279
zinc chloride hydroxide ZnClOH 287
oxido-oxo-ammonium HNO2 244 243 243 244 244 244
copper hydride CuH 190
copper hydroxide CuOH 245
copper thiol CuSH 260
sulfanyloxidanyl HSO 242 242 242 242 241 241
hydroxysulfanyl HOS 242 240 240 241 241 241

S0 (J/mol K)
berillium-monohydride BeH 177 177 177 177 177 177
beryllium dihydride BeH2 173 12 169 169 169 169 169 169
beryllium hydroxide BeO2 H2 256 257 257 256 257 257
bromoarsine AsBrH2 281 278 279 281
calcium hydroxide CaH2 O2 285±1 12 288 272 284 287
chloroarsine H2 AsCl 269 267 267 269
chloroborane H2 BCl 240 240 240 240 240
chlorophosphane H2 ClP 256 255 255 256 256 256

141
dichlorosilane Cl2 H2 Si 286±1 11 293 290 290 293 293 293
difluorosilane SiH2 F2 262 12 268 266 266 268 268 268
dihydrogenphosphate H2 O4 P 313 308 308 312 311 311
sulfuric acid H2 SO4 299 12 303 298 298 304 302 302
dihydroxy-fluorophosphine FH2 O2 P 301 300 300 302 303 303
monofluoroamine FH2 N 230 229 229 230 230 230
fluoroarsine AsFH2 257 255 255 256
fluorophosphane FH2 P 244 243 243 243 244 244
molecular hydrogen H2 128±6 11 125 124 124 124 125 125
hydrogen peroxide H2 O2 233 11 228 226 226 227 227 227
hydrogen selenide H2 Se 219 11 219 219 219 219

S0 (J/mol K)
hydrogen sulfide H2 S 206 11 206 205 205 206 206 206
magnesium hydroxide H2 MgO2 230 287 287 282 282
bromoborane BBrH2 252 251 251 252
oxidane H2 O 189 11 189 188 188 189 189 189
nitramide H2 N2 O2 268 265 265 268 268 268
nickel dihydride H2 Ni 221
difluoro manganese amine MnF2 NH2 312
titanium dichloride dihydroxide TiCl2 O2 H2 374 377

142
zinc dihydride ZnH2 193
iron dihydride FeH2 215 219
oxogermane H2 GeO 254 253 252 254
silanone SiH2 O 241 239 239 241 241 241
copper amine CuNH2 250
copper arsine CuAsh2 279
copper phosphine CuPH2 266
amino NH2 195 11 200 200 200 200 200 200
λ 2 -silane SiH2 213 213 213 213 213 213
phosphanide PH2 213 213 213 213 213 213
phosphino radical PH2 218 218 218 218 218 218

S0 (J/mol K)
diazene N2 H2 224 223 223 224 224 224
disilyne H2 Si2 270 275 275 268 269 269
1,1,1-trifluorodisilane F3 H3 Si2 350 343 343 350
aluminium hydroxide H3 AlO3 310 307 307 309 309 309
arsine AsH3 223 11 223 222 222 223
borane BH3 188 11 188 188 188 188 188 188
boric acid BH3 O3 295 12 282 280 280 282 282 282
bromosilane SiH3 Br 262±1 11 263 261 261 263

143
chlorogermane H3 ClGe 264 11 264 263 263 264
chlorosilane SiH3 Cl 251 11 251 249 249 251 251 251
phosphonous acid H3 O2 P 275 273 273 274 275 275
fluorogermane FGeH3 253 11 252 250 250 252
fluorosilane SiH3 F 238±1 11 238 237 237 238 238 238
azidogermane GeH3 N3 317 311 312 316
oxidanium H3 O+ 193 193 193 193 193 193
arsinous acid H3 AsO 267 264 264 266
hydroxylamine H3 NO 236 9 234 233 233 235 235 235
phosphane H3 P 210 11 210 209 209 210 210 210
phosphoric acid H3 O4 P 316 313 313 317 309 309

S0 (J/mol K)
azane NH3 193 11 192 192 192 192 192 192
phosphorous acid H3 O3 P 307 304 304 307
cobalt trihydride H3 Co 231
titanium chloride trihydroxide TiClO3 H3 377
λ 3 -silane SiH3 226 225 225 226 226 226
iminoazanium N2 H3 227 226 226 227 227 227
hydrazyl radical N2 H3 235 235 235 235 235 235
azanium NH4+ 197 197 197 197 197 197

144
germane GeH4 217 11 217 216 217 217
hydrazine N2 H4 239 11 236 235 235 236 236 236
phosphonium H4 P+ 215 214 214 215 215 215
hydroxysilane H4 OSi 249 247 247 249 249 249
difluorophosphineborane BF2 H4 P 310 306 306 309 308 308
digermene H4 Ge2 280 277 285 280
silanethiol H4 SSi 273 270 270 273 273 273
silane H4 Si 205 11 204 204 204 204 204 204
boranylborane B2 H4 233 233
silylidenesilane Si2 H4 274 276 276 275 274 274
fluorodisilane H5 FSi2 296 291 291 295 295 295

S0 (J/mol K)
silylphosphane H5 PSi 269 266 266 269 269 269
silylsilanide Si2 H5 292 288 288 292 292 292
diborane(6) B2 H6 232±1 11 244 242 242 244 243 243
digermoxane H6 Ge2 O 354 352 351 356
disiloxane H6 OSi2 336 350 350 340 339 339
disilane Si2 H6 272±1 11 274 270 270 274 273 274
disilazane H7 NSi2 330 340 340 332 337
pentaborane(9) B5 H9 278±3 11 285 285

145
tetraborane(10) B4 H10 280 11 294 295 295 294 293 293
hexaborane(10) B6 H10 297 11 306 301 301 306 305 305
fluoromethylidyne CF 207 207 207 207 207 207
bromo(trifluoro)methane CBrF3 297±1 12 298 294 294 298
carbonate CO3− − 247 245 245 247 247 247
carbon dioxide CO2 214 11 214 218 213 213 214 214
carbon monoselenide CSe 223 222 222 223
carbon monosulfide CS 211 11 210 210 210 210 210 210
carbon monoxide CO 198 11 197 197 197 198 197 197
tetrachloromethane CCl4 310 12 311 304 304 310 311 311
tetrafluoromethane CF4 262±1 11 262 259 259 262 262 262

S0 (J/mol K)
carbonyl difluoride CF2 O 259 12 259 257 257 259 259 259
chloro(trifluoro)methane CClF3 285 12 286 282 282 286 286 286
carbononitridic chloride CNCl 236 11 235 234 234 235 235 235
carbononitridic fluoride CNF 225±1 11 224 222 222 223 224 224
dibromo(difluoro)methane CBr2 F2 325±1 11 326 321 321 326
dichloro(difluoro)methane CCl2 F2 301 11 302 297 297 302 302 302
difluoromethene CF2 241 240 240 241 241 241
trichloro(fluoro)methane CCl3 F 310 12 310 305 305 310 310 310

146
carbon disulfide CS2 238 11 244 242 242 243 243 243
selanylidenemethanone COSe 244 242 244 244
bromo trichloro methane CBrCl3 333 12 334 327 328 334
sulfanylidenemethanone COS 232±1 11 231 231 231 231 231 231
thiocarbonyl dichloride CCl2 S 295 291 291 294 294 294
trifluoro(nitro)methane CF3 NO2 336 328 328 336 338
fluoromethylidyne cation CF+ 200 200 200 200 200 200
cyanogen bromide CNBr 248 11 247 244 245 247
bromo-chloro-difluoromethane CBrClF2 318±1 11 320 315 315 320
cyano-radical CN 203 11 202 202 202 202 202 202
trifluoromethyl radical CF3 264 11 265 263 263 265 265 265
S0 (J/mol K)
carbonyl dichloride COCl2 284 11 290 286 286 289 289 289
λ 2 -azanylidenemethanone NCO 226 225 225 226 226 226
(fluoromethylidyne)phosphane CFP 236 235 235 236 236 236
(chloromethylidyne)phosphane CClP 248 246 246 247 248 248
(bromomethylidyne)phosphane CBrP 260 257 258 259
thiocyanate CNS− 233 232 232 232 232 232
(fluoromethylidyne)arsine CFAs 248 245 247 248
(chloromethylidyne)arsine CclAs 260 257 258 260

147
(bromomethylidyne)arsine CbrAs 272 268 269 271
carbon-sulfide-selenide CSSe 256 253 254 256
carbon diselenide CSe2 263 259 261 262
bromo-chloro-fluoromethane CHBrClF 304 11 306 302 302 306
chloro(difluoro)methane CHClF2 281 11 282 279 279 281 281 281
dichloro(fluoro)methane CHCl2 F 293 11 294 290 290 294 294 294
formyl fluoride CHFO 247 11 247 245 245 246 247 247
oxidoazaniumylidynemethane CHNO 236 223 223 249 238 238
hydroxyazaniumylidynemethane CHNO 248 246 246 247 248 248
hydrogen carbonate CHO3− 266 264 264 266 266 266
formonitrile HCN 202 11 201 200 200 201 201 201

S0 (J/mol K)
methanidylidyneazanium CHN 205 204 204 204 205 205
isocyanic acid CHNO 238 11 238 237 237 238 238 238
methylidyne CH 177 177 177 177 177 177
methyliumylidene CH+ 171 171 171 172 171 171
methylidynearsane CHAs 208 224 207 204
methylidynephosphane CHP 214 213 213 214 214 214
bromoform CHBr3 331 11 332 327 327 332
chloroform CHCl3 296 11 296 292 292 296 296 296

148
fluoroform CHF3 260 11 260 258 258 259 260 260
carboimidic difluoride CHF2 N 267 265 265 267 267 267
isothiocyanic acid CHNS 248 11 250 251 251 250 250 250
carbonochloridic acid CHO2 Cl 279 276 276 279 279 279
carbonobromidic acid CHO2 Br 291 288 288 291
carbonofluoridic acid CHO2 F 267 265 265 267 267 267
bromodifluoromethane CHBrF2 295 11 294 291 291 293
methanone CHO 225 11 224 224 224 224 224 224
fluoromethylene HCF 223 223 223 223 223 223
methylidynearsine CHAs 226 224 225 226
1H-tetrazole CH2 N4 269 266 266 269 269 269

S0 (J/mol K)
2H-tetrazole CH2 N4 268 265 265 268 268 268
bromo(chloro)methane CH2 BrCl 287±1 11 288 286 286 288
chloro(fluoro)methane CH2 ClF 264 11 265 263 263 264 264 264
cyanamide CH2 N2 248 246 246 247 248 248
diazomethane CH2 N2 243 11 248 245 245 248 248 248
dibromomethane CH2 Br2 293 11 294 291 291 294
dichloromethane CH2 Cl2 270 11 270 268 268 270 270 270
difluoromethane CH2 F2 247 11 252 251 251 252 252 252

149
carbonic acid CH2 O3 269 266 266 268 268 268
methanal CH2 O 219±1 11 218 218 218 218 218 218
methanoic acid CH2 O2 249 12 248 247 247 248 248 248
methanethione CH2 S 231 230 230 231 231 231
methaneselone CH2 Se 243 242 242 243
germaacetylene CH2 Ge 255 251 254
methylidynesilane CH2 Si 242 239 239 242 242 242
carbene CH2 195 11 201 201 201 201 201 201
borane carbonyl BH3 CO 249 11 249 249 249 249 249 249
bromomethane CH3 Br 245±2 11 246 245 245 246
chloromethane CH3 Cl 234 11 234 233 233 234 234 234

S0 (J/mol K)
dichloro(methyl)borane CH3 BCl2 298 296 296 299 298 298
methanimine CH3 N 227 226 226 227 227 227
difluoro(methyl)borane CH3 BF2 276 274 274 275 276 276
fluoromethane CH3 F 223 11 223 222 222 222 223 223
methanamide CH3 NO 249±1 12 258 262 262 261 258 258
azidomethane CH3 N3 282 279 279 282 281 281
difluoro(methyl)phosphane CH3 F2 P 289 285 285 288 288 288
methylphosphate CH3 O4 P−− 357 352 352 358

150
methyl sulfate CH3 O4 S− 330 324 324 328 328 328
nitromethane CH3 NO2 278±4 11 266 264 264 294 293 293
(trifluoromethyl)silane CH3 F3 Si 321 316 316 321 322 322
trifluoro(methyl)silane CH3 F3 Si 326 321 321 324 324 324
methylphosphonic difluoride CH3 F2 OP 315 309 309 314 313 313
trichloro(methyl)silane SiCH3 Cl3 347±9 11 350 344 344 350 350 350
methyl nitrite CH3 NO2 285 12 274 285 285 274 274 274
methyl nitrate CH3 NO3 304±2 11 299 294 294 298 299 299
N-methylidenehydroxylamine CH3 NO 253 252 252 253 253 253
N,N-difluoromethanamine CH3 F2 N 280 275 275 279 280 280
carbamic acid CH3 NO2 280 276 276 277 279 279
S0 (J/mol K)
silanecarbonitrile CH3 NSi 274 270 270 273 273 273
copper methyl CuCH3 254
methanesulfonyl chloride CH3 ClO2 S 313 9 321 313 313 321 320 320
(trichloromethyl)germane CH3 Cl3 Ge 359 360
trichloro(methyl)germane CH3 Cl3 Ge 355 9 373 373 380
methyl CH3 194 11 210 212 212 210
methanide CH3− 202 202 202 202 202 202
hydroxymethanide CH3 O 240 238 238 240 240 240

151
methanethiolate CH3 S 243 242 242 243
methylsulfanyl CH3 S 250 249 249 250 250
methanethiol radical CH2 SH 262 257 257 260 268 268
methyl hypofluorite CH3 OF 261 259 259 261 261 261
methaneselenol CH4 Se 268 266 266 268
methane CH4 186±1 11 186 186 186 186 186 186
methanethiol CH4 S 255 11 254 252 252 254 254 254
methanol CH4 O 240 11 238 237 237 238 238 238
methanediol CH4 O2 264 265 265 266 266 266
hydroperoxymethane CH4 O2 279 9 272 267 267 269 270 270
urea CH4 N2 O 267 9 267 264 264 267 267 267

S0 (J/mol K)
methanesulfonic acid CH4 O3 S 189 9 307 300 300 306 305 305
methyl dichlorosilane CH4 Cl2 Si 319±13 12 330 326 326 330 329 329
thiourea CH4 N2 S 303 9 303 287 287 303 283 283
fluoro(methyl)silane CH5 FSi 287 284 284 286 286 286
guanidine CH5 N3 283 276 276 281 281 281
methanamine CH5 N 243 11 240 239 239 240 240 240
methylarsane CH5 As 272 268 270 272
methylborane CH5 B 237 236 236 237 237 237

152
methylphosphane CH5 P 258 256 256 258 258 258
N-methylhydroxylamine CH5 NO 264 262 262 265 265 265
chloro(methyl)silicon CH5 ClSi 289±13 12 298 295 295 298 298 298
methylsilane CH6 Si 250±11 11 255 254 254 255 255 255
methoxysilane CH6 OSi 298 295 295 298 299 299
methylgermane CH6 Ge 270 267 267 270
2-arsine-ethanol CH7 AsO 331 325 326
methyldiborane CH8 B2 280 277 277 280 280 280
1,1,1-trichloro-2,2,2-trifluoro-ethane C2 Cl3 F3 370±1 12 377 367 367 377
1,1,2-trichloro-1,2,2-trifluoro-ethane C2 Cl3 F3 387 12 378 367 367 378
1,1-dichloro-2,2-difluoroethene C2 Cl2 F2 326 320 320 326 326 326

S0 (J/mol K)
1,2-dichloro-1,1,2,2-tetrafluoroethane C2 Cl2 F4 364 12 368 359 359 368
bis(trifluoromethylsulfonyl)azanide C2 F6 NO4 S2− 521 495 518
bromofluoroethyne C2 BrF 277 268 271 276
1-chloro-1,1,2,2,2-pentafluoroethane C2 ClF5 358 12 359 350 350 359
1-chloro-1,2,2-trifluoroethene C2 ClF3 322 11 322 316 316 322 322
2,2,2-trifluoroacetate C2 F3 O2− 342 334 334 341
2,2,2-trifluoroacetonitrile C2 F3 N 298 11 298 293 293 298 298 298
2,2,2-trichloroacetonitrile C2 Cl3 N 337 11 342 335 335 342 343 343

153
oxalonitrile C2 N2 242 11 233 233 234 234
1,1,2,2-tetrachloroethene C2 Cl4 341 12 341 334 334 341 341 341
cyano thiocyanate C2 N2 S 299 295 295 298 299 299
[(cyanoimino)methylene]azanide C2 N3− 276 274 274 276 276 276
1-bromo-1,2,2-trifluoroethene C2 BrF3 335 12 334 328 328 333
1,1-dichloro-1,2,2,2-tetrafluoroethane C2 Cl2 F4 367 12 368 358 358 368
1,1,1,2,2,2-hexachloroethane C2 Cl6 398±1 12 406 393 393 406 406
1,1,1,2,2,2-hexafluoroethane C2 F6 334±4 11 349 341 341 348 348 348
1,1,1,2,2-pentachloro-2-fluoroethane C2 Cl5 F 392±1 12 397 385 385 396
1,1,2,2-tetrachloro-1,2-difluoroethane C2 Cl4 F2 386 12 388 377 377 388 388
1,1,1,2-tetrachloro-2,2-difluoroethane C2 Cl4 F2 381±1 11 387 376 376 387 387

S0 (J/mol K)
1,1,2,2-tetrafluoroethene C2 F4 300 11 311 306 306 311 311 311
2,2,2-trichloroacetyl chloride C2 Cl4 O 365±7 12 377 367 367 377
dicarbon C2 199 11 185 185 185 185 185 185
ethynolate C2 O 220 236 236 220 220 220
trifluoro(isocyano)methane C2 F3 N 311 307 307 310 311 311
bromoethyne C2 HBr 254 11 253 246 249 252
chloroethyne C2 HCl 242 11 240 237 237 241 240 240
fluoroethyne C2 HF 232 11 229 226 226 229 229 229

154
1,1,1,2,2-pentachloroethane C2 HCl5 382±1 12 384 374 374 384
1,1,2-trichloroethene C2 HCl3 325 11 325 320 320 325
2,2,2-trifluoroacetic acid C2 HF3 O2 333±1 12 340 331 331 339 339 339
1,1,2-trifluoroethene C2 HF3 292 12 292 289 289 292 292 292
dicyanamide C2 HN3 276 274 274 276 276 276
2-chloro-1,1-difluoroethene C2 HClF2 303±1 11 303 299 299 302 303 303
difluoromethoxy(trifluoro)methane C2 HF5 O 337 9 363 356 356 361 364
2-bromo-2-chloro-1,1,1-trifluoroethane C2 HBrClF3 366 12 365 357 358 365
1,1,1,2,2-pentafluoroethane C2 HF5 332±1 12 335 328 328 334 334
2-chloro-1,1,1,2-tetrafluoroethane C2 HClF4 349±1 12 345 337 337 345
2,2,2-trichloroacetaldehyde C2 HCl3 O 349±1 12 329 329 336 336 336

S0 (J/mol K)
2,2-dichloro-1,1,1-trifluoroethane C2 HCl2 F3 353±1 11 354 346 346 354
1,2-dichloro-1,1,2-trifluoroethane C2 HCl2 F3 358±15 12 356 347 347 355
ethynyl radical C2 H 215 209 209 204 216 216
acetylenolate C2 HO 239 236 236 239 239 239
ethynyloxidanyl C2 HO 230 246 246 230 230 230
1,1,1,2-tetrafluoroethane C2 H2 F4 317±1 12 317 312 312 317 317 317
1,1,2,2-tetrabromoethane C2 H2 Br4 400 12 407 397 399 407
1,1,2,2-tetrachloroethane C2 H2 Cl4 360±5 11 361 353 353 361

155
1,1-dichloroethene C2 H2 Cl2 289±1 11 288 284 284 288 288 288
1,1-difluoroethene C2 H2 F2 266 11 265 262 262 265 265 265
1,2,5-thiadiazole C2 H2 N2 S 278 276 276 278 278 278
2-chloroacetyl chloride C2 H2 Cl2 O 326 12 324 319 319 323 324 324
(Z)-1,2-dichloroethene C2 H2 Cl2 290 11 290 286 286 289 289 289
cis-1,2-difluoroethene C2 H2 F2 269±1 11 274 272 272 274 274 274
oxaldehyde C2 H2 O2 272±1 11 271 268 268 271 272 272
ethenone C2 H2 O 246±3 11 247 245 245 247 247 247
(E)-1,2-dichloroethene C2 H2 Cl2 290 11 290 287 287 290 290 290
2-chloroacetonitrile C2 H2 ClN 286 283 283 285
acetylene C2 H2 201 11 194 192 192 195 194 194

S0 (J/mol K)
(Z)-1-bromo-2-chloroethene C2 H2 BrCl 307 303 304 307
(E)-1-bromo-2-chloroethene C2 H2 BrCl 308 304 304 308
2,2-dichloroacetic acid C2 H2 Cl2 O2 342 12 345 338 338 345 345 345
1,3,4-thiadiazole C2 H2 N2 S 280 277 277 280 280 280
2H-1,2,3-triazole C2 H2 N3 270 267 267 270 270 270
1,1,1,2-tetrachloroethane C2 H2 Cl4 356 11 358 350 350 358 359
1,1,2,2-tetrafluoroethane C2 H2 F4 320 12 320 315 315 320 320 320
1,1,1-trichloro-2-fluoroethane C2 H2 Cl3 F 350 12 349 341 341 349

156
2,2,2-trifluoroacetamide C2 H2 F3 NO 314 9 346 345 345 347 348 348
2-chloro-1,1,1-trifluoroethane C2 H2 ClF3 327±1 11 327 321 321 327 327 327
cyanomethyl radical C2 H2 N 254 253 253 253 254 254
isocyanomethanide C2 H2 N 245 244 244 245
1,1,1-trichloroethane C2 H3 Cl3 321±2 11 329 323 323 329
1,1,1-trifluoroethane C2 H3 F3 282±4 11 296 292 292 296 296 296
1,1,2-trichloroethane C2 H3 Cl3 336±3 11 335 329 329 335 335 335
1-chloro-1,1-difluoroethane C2 H3 ClF2 307 11 308 302 302 308 308 308
1H-1,2,4-triazole C2 H3 N3 270 268 268 270 270 270
acetate C2 H3 O2− 290 291 291 293 289 289
acetonitrile C2 H3 N 243±1 11 242 241 241 242

S0 (J/mol K)
bromoethene C2 H3 Br 276±1 11 275 273 273 275
chloroethene C2 H3 Cl 271±7 11 264 262 262 264 263 263
ethylidynearsane C2 H3 As 276 272 273 275
fluoroethene C2 H3 F 257±7 12 252 251 251 252 252 252
methyl carbonate C2 H3 O3− 308 297 297 307 304 304
methyl cyanate C2 H3 NO 282 279 279 282 282 282
methylimino(oxo)methane C2 H3 NO 271 12 290 294 294 293 292 292
methylimino(sulfanylidene)methane C2 H3 NS 311 295 295 313

157
2,2,2-trifluoroethanol C2 H3 F3 O 320 315 315 321 321 321
2,2,2-trichloroethanol C2 H3 Cl3 O 353 344 344 352 353
1-nitroethene C2 H3 NO2 300 11 295 291 291 294 295 295
acetyl fluoride C2 H3 FO 269 267 267 269 269 269
acetyl chloride C2 H3 ClO 295 11 282 279 279 282 282 282
isocyanomethane C2 H3 N 247 11 246 244 244 246 246 246
methyl thiocyanate C2 H3 NS 298 294 294 298 298 298
1,1,2-trifluoroethane C2 H3 F3 311±1 12 303 299 299 303 303 303
2-chloroacetaldehyde C2 H3 ClO 304 12 298 298 298 298 299 299
1-phosphapropyne C2 H3 P 264 262 262 263 264 264
1,1-dichloro-1-fluoroethane C2 H3 Cl2 F 319±1 11 319 313 313 319 319

S0 (J/mol K)
methyl carbonochloridate C2 H3 ClO2 312±1 12 316 310 310 316 315 315
trichloro(ethenyl)silane C2 H3 Cl3 Si 374 9 380 373 373 380 380 380
ethene radical C2 H3 234 233 233 234 234 234
ethenolate C2 H3 O 252 250 250 253 252 252
vinyloxy radical C2 H3 O 259 257 257 259 259 259
1,1-dichloroethane C2 H4 Cl2 305 11 304 300 300 304 304 304
1,1-difluoroethane C2 H4 F2 283±1 11 281 278 278 281 282 282
1,2-dibromoethane C2 H4 Br2 330 12 325 321 321 325

158
1,2-dichloroethane C2 H4 Cl2 308±1 11 302 298 298 302 302 302
1,2-difluoroethane C2 H4 F2 289±1 12 287 283 283 287 287 287
1-bromo-2-chloroethane C2 H4 BrCl 319 315 315 319
1-chloro-1-fluoroethane C2 H4 ClF 301 12 293 289 289 293 293 293
ethanal C2 H4 O 264 11 252 250 250 252 251 251
acetic acid C2 H4 O2 283±1 11 287 283 283 288 287 287
oxirane C2 H4 O 243 11 242 241 241 242 242 242
2-hydroxyacetaldehyde C2 H4 O2 272 9 296 290 290 295 295 295
methyl formate C2 H4 O2 291±9 11 285 280 280 285 285 285
ethene C2 H4 219 11 219 218 218 219 219 219
1,3,2-dioxathiolane 2-oxide C2 H4 O3 S 320 318 318 319 319 319

S0 (J/mol K)
ethanethial C2 H4 S 273 271 271 272 272 272
ethynylsilane C2 H4 Si 269 11 277 273 273 277 277 277
1,1-dibromoethane C2 H4 Br2 328±1 11 327 323 323 327
selenoacetaldehyde C2 H4 Se 285 283 283 285
methyl(methylidyne)germane C2 H4 Ge 315 264 311 284
ethynylgermane C2 H4 Ge 290 282 285 290
ethylidynegermane C2 H4 Ge 302 287 286 301
difluoro(methoxy)methane C2 H4 F2 O 292 9 310 305 305 309 309 309

159
thiirane C2 H4 S 255 11 261 259 259 261 261 261
2-chloroethanol C2 H5 ClO 321 12 305 300 300 306 306 306
ethanamide C2 H5 NO 278±9 12 312 298 298 303
bromoethane C2 H5 Br 287 11 287 284 284 287
chloroethane C2 H5 Cl 276 11 275 273 273 275 275
ethanimine C2 H5 N 262 261 261 262 262 262
aziridine C2 H5 N 251 12 250 248 248 250 250 250
fluoroethane C2 H5 F 265±1 11 264 262 262 264 264 264
2-aminoacetic acid C2 H5 NO2 330 9 306 302 302 306 309 309
nitroethane C2 H5 NO2 318±2 11 319 313 313 315 318 318
ethyl nitrite C2 H5 NO2 301 315 315 301 301 301

S0 (J/mol K)
N-methylformamide C2 H5 NO 281 12 280 279 279 281 280 280
trichloro(ethyl)silane C2 H5 Cl3 Si 407 9 391 383 383 391
ethyl sulfate C2 H5 O4 S− 363 358 358 363
N-methylmethanimine C2 H5 N 253 251 251 253 252 252
acetylarsane C2 H5 AsO 327 322 323 327
1-phosphanylethanone C2 H5 PO 312 308 308 312 312 312
ethanesulfonyl chloride C2 H5 ClO2 S 341 9 354 343 343 353 352
(1E)-N-hydroxyethanimine C2 H5 NO 287 284 284 287

160
ethanolate C2 H5 O 262 259 259 262 262 262
ethyloxidanyl C2 H5 O 284 274 274 268 315 315
ethyl radical C2 H5 256 253 253 256 257 257
ethylsulfanyl C2 H5 S 283 280 280 284 283 283
1,2-ethanedithiol C2 H6 S2 345 9 318 313 313 316 317 317
methyldisulfanylmethane C2 H6 S2 336±1 12 329 322 322 329 329 329
dimethyl phosphate C2 H6 O4 P− 382 368 368 380
methylselanylmethane C2 H6 Se 301 297 297 301
methylseleninylmethane C2 H6 OSe 330 320 321 329
methylsulfanylmethane C2 H6 S 286 11 284 280 280 284 284 284
methylsulfonylmethane C2 H6 O2 S 311 11 322 314 314 322 321

S0 (J/mol K)
methylsulfinylmethane C2 H6 OS 306 9 309 301 301 308 307 307
ethane C2 H6 229 11 228 226 226 228 228 228
ethanethiol C2 H6 S 294±5 11 285 282 282 285 285 285
ethanol C2 H6 O 281±1 11 270 267 267 270 270 270
ethane-1,2-diol C2 H6 O2 304±1 11 300 295 295 302 302 302
vinylsilane C2 H6 Si 286 272 272 286 286 286
methoxymethane C2 H6 O 267±1 11 264 262 262 264 265 265
ethyl hydrogen sulfate C2 H6 O4 S 360 9 369 369 369 375

161
dimethyl sulfite C2 H6 O3 S 368 357 357 367 366
dimethyl sulfate C2 H6 O4 S 335 12 390 379 379 388
chloro-dimethoxy-sulfanylidene-λ 5 - C2 H6 ClO2 PS 409 400 400 408
phosphane
ethaneselenol C2 H6 Se 302 297 297 301
vinylgermane C2 H6 Ge 300 296 296 300
dichloro(dimethyl)silane C2 H6 Cl2 Si 361 9 365 359 359 366 365 365
2-sulfanylethanol C2 H6 OS 326 9 324 313 313 321 322 322
methylurea C2 H6 N2 O 306 9 318 310 310 319
2-aminoethanol C2 H7 NO 320±1 12 299 295 295 300 301 301
N-methylmethanamine C2 H7 N 272±1 11 271 269 269 271 272 272

S0 (J/mol K)
dimethylarsine C2 H7 As 310 302 305 310
dimethylborane C2 H7 B 279 278 278 279 279 279
ethanamine C2 H7 N 284±1 11 272 269 269 272 272 272
ethyl dihydrogen phosphate C2 H7 O4 P 385 387 387 383
dimethyl hydrogen phosphate C2 H7 O4 P 402 392 392 401
dimethyl hydrogen phosphite C2 H7 O3 P 384 376 376 384
dimethylphosphine C2 H7 P 293 290 290 293 293 293
ethylarsine C2 H7 As 305 299 301 305

162
ethylphosphane C2 H7 P 291 287 287 291 291 291
dimethylsilanone C2 H7 OSi 332 336 336 337 334 334
chloro(dimethyl)silane C2 H7 ClSi 332 9 335 331 331 336 335 335
1,2-diaminoethane C2 H8 N2 322±1 12 295 291 291 294 295 295
dimethyl silane C2 H8 Si 291±12 12 302 300 300 303 303 303
(2R)-1,2-dichloro-1,1,2,3,3,3- C3 Cl2 F6 428 414 414 427
hexafluoropropane
(2S)-1,2-dichloro-1,1,2,3,3,3- C3 Cl2 F6 430 416 416 429
hexafluoropropane
1,1,2,3,3,3-hexachloroprop-1-ene C3 Cl6 433 420 420 433
1,1,1,3,3,3-hexafluoropropan-2-one C3 F6 O 393±1 12 400 389 389 399

S0 (J/mol K)
1,1,2,3,3,3-hexafluoroprop-1-ene C3 F6 483 9 377 368 368 377
1,1,1,2,2,3,3,3-octafluoropropane C3 F8 414±2 12 415 401 401
1,1,2-trifluoro-2-(trifluoromethoxy)ethene C3 F6 O 391 9 391 391
3,3,3-trifluoroprop-1-yne C3 HF3 303 296 296 302
prop-2-ynenitrile C3 HN 248 245 245 248 249 249
1,1,1,2,3,3,3-heptafluoropropane C3 HF7 394 9 399 388 388
1,1,1,3,3,3-hexafluoropropan-2-ol C3 H2 F6 O 400 389 389 398
prop-2-ynal C3 H2 O 274 270 270 274 274 274

163
3,3-difluorocyclopropene C3 H2 F2 284 280 280 284 284 284
propanedinitrile C3 H2 N2 288 12 289 285 285 289
1,1,1,3,3,3-hexafluoropropane C3 H2 F6 381±6 12 380 371 371 378 380
1,1,1,2,3,3-hexafluoropropane C3 H2 F6 394±15 12 384 374 374 383
1-propyn-3-ylium-1-ide C3 H2 252 249 249 251 252 252
1,1-dichloro-2-fluoroprop-1-ene C3 H3 Cl2 F 335 329 329 335 335 335
1,3-oxazole C3 H3 NO 271 12 270 267 267 270 270 270
prop-2-enenitrile C3 H3 N 274 12 273 270 270 272
3,3,3-trifluoroprop-1-ene C3 H3 F3 317 312 312 317 318 318
3-chloroprop-1-yne C3 H3 Cl 288 12 291 286 286 291 290 290
3-fluoroprop-1-yne C3 H3 F 279 275 275 279 279 279

S0 (J/mol K)
1,2-oxazole C3 H3 NO 372 9 270 268 268 270 270 270
methyl 2,2,2-trichloroacetate C3 H3 Cl3 O2 408 394 394 407
methyl 2,2,2-trifluoroacetate C3 H3 F3 O2 377 365 365 376
acetyl cyanide C3 H3 NO 306 301 301 306 306 306
1,3-thiazole C3 H3 NS 282 279 279 282 281 281
1,2-selenazole C3 H3 NSe 294 291 291 294
1,2-oxaphosphole C3 H3 OP 283 280 280 283 283 283
1,1,1,2,2-pentafluoro-2-methoxyethane C3 H3 F5 O 481 9 391 380 380 389

164
1,1,1,3,3-pentafluoropropane C3 H3 F5 383 12 366 358 358 364
1,1,2,2,3-pentafluoropropane C3 H3 F5 384±2 12 368 360 360 368
1,1,1,2,2-pentafluoropropane C3 H3 F5 357±5 12 360 351 351 360
2-(difluoromethoxy)-1,1,1-trifluoroethane C3 H3 F5 O 387 387
propa-1,2-diene radical C3 H3 260 261 260 260
1,1-difluoroprop-1-ene C3 H4 F2 295 302 302 294 295 295
propa-1,2-diene C3 H4 244 12 243 240 240 242
oxetan-2-one C3 H4 O2 286±1 12 285 282 282 285 285 285
oxetan-3-one C3 H4 O2 289 285 285 289 289 289
cyclopropanone C3 H4 O 271 267 267 271 271 271
cyclopropene C3 H4 248 246 246 248 248 248

S0 (J/mol K)
1,3-dioxolan-2-one C3 H4 O3 277±24 12 285 282 282 285 285 285
1H-imidazole C3 H4 N2 273 270 270 273 273
prop-2-enal C3 H4 O 289±12 12 278 276 276 278 278 278
prop-1-yne C3 H4 248 12 247 244 244 248 247 247
1H-pyrazole C3 H4 N2 272 270 270 272 272
ethenyl formate C3 H4 O2 305±1 12 303 303 303 303 304 304
2,2,3,3-tetrafluoropropan-1-ol C3 H4 F4 O 382 367 367 377 381
3-chloro-1,1,1-trifluoro-propane C3 H4 ClF3 359 352 352 360 359 359

165
prop-2-yn-1-ol C3 H4 O 293 12 289 281 281 287 287 287
(E)-1,3-dichloroprop-1-ene C3 H4 Cl2 338±3 12 330 325 325 330 329 329
(Z)-1,3-dichloroprop-1-ene C3 H4 Cl2 338±3 12 332 327 327 331
methoxyethyne C3 H4 O 286 281 281 287 287 287
prop-1-yn-1-ol C3 H4 O 309 308 314 314
4-methylthiadiazole C3 H4 N2 S 320 311 311 319 318 318
1,2,3-trichloropropane C3 H5 Cl3 383 9 363 356 356 362 363
2-bromoprop-1-ene C3 H5 Br 346±7 12 306 302 302 306
2-chloroprop-1-ene C3 H5 Cl 296±1 12 294 291 291 294 294 294
3-bromoprop-1-ene C3 H5 Br 317 12 309 306 306 309
3-chloroprop-1-ene C3 H5 Cl 307 12 298 294 294 297 297

S0 (J/mol K)
(Z)-1-fluoroprop-1-ene C3 H5 F 298±6 12 288 285 285 287 288 288
(E)-1-fluoroprop-1-ene C3 H5 F 298±6 12 286 283 283 285 285
2-fluoroprop-1-ene C3 H5 F 296 12 283 280 280 283 283
3-fluoroprop-1-ene C3 H5 F 300 12 286 284 284 287 286 286
3-hydroxypropanenitrile C3 H5 NO 331 12 312 308 308 313 313 313
ethyl cyanate C3 H5 NO 314 309 309 314 314 314
propanenitrile C3 H5 N 285 12 284 281 281 284
(Z)-1-chloroprop-1-ene C3 H5 Cl 300 12 300 297 297 299 300 300

166
(E)-1-chloroprop-1-ene C3 H5 Cl 300 12 284 281 281 284 284 284
(2S)-2-(chloromethyl)oxirane C3 H5 ClO 312 307 307 312 311 311
(2R)-2-(chloromethyl)oxirane C3 H5 ClO 311 306 306 310 310 310
prop-2-yn-1-amine C3 H5 N 288 282 282 288 287 287
4,5-dihydroisoxazole C3 H5 NO 288 285 285 292
acrylamide C3 H5 NO 301±1 12 313 297 297 300 314 314
methyl 2-chloroacetate C3 H5 ClO2 373±1 12 348 348 358 356 356
(1E)-1-bromo-1-propene C3 H5 Br 305 12 300 297 297 300
(1Z)-1-bromo-1-propene C3 H5 Br 318±7 12 295 296
1-propen-3-yl C3 H5 263 263 263 263 263 263
1,2-dibromopropane C3 H6 Br2 377 12 358 351 352 357

S0 (J/mol K)
1,2-difluoropropane C3 H6 F2 325±7 12 315 309 309 314 315 315
1,2-dichloropropane C3 H6 Cl2 355 12 334 328 328 334 334 334
1,3,5-trioxane C3 H6 O3 287±3 12 289 285 285 288 289
1,2,4-trioxane C3 H6 O3 306 301 301 306 307 307
1,3-dichloropropane C3 H6 Cl2 368±1 12 341 335 335 340 340 340
1,3-dioxolane C3 H6 O2 291 299 299 295 293 293
propan-2-one C3 H6 O 295 11 310 297 297 298 301 301
dimethyl carbonate C3 H6 O3 322 9 343 333 333 343 342 342

167
ethyl formate C3 H6 O2 328±1 12 317 311 311 317 316 316
methyl acetate C3 H6 O2 323±3 11 328 316 316 327 327 327
(2R)-2-methyloxirane C3 H6 O 287 11 280 276 276 280 280 280
oxetane C3 H6 O 265±1 12 277 276 276 279 280 280
propanal C3 H6 O 305±1 11 293 289 289 293 293 293
propanoic acid C3 H6 O2 310±22 12 317 311 311 318 317 317
prop-1-ene C3 H6 267 12 256 263 263 256 264 264
thiethane 1,1-dioxide C3 H6 O2 S 324 315 315 324 322
1,3-dithiolane C3 H6 S2 323 11 324 322 322 325 323 323
2,2-dichloropropane C3 H6 Cl2 325 12 328 321 321 328 328 328
prop-2-en-1-ol C3 H6 O 308 12 294 291 291 294 295 295

S0 (J/mol K)
thiethane C3 H6 S 285 11 287 284 284 286 286 286
dimethylcyanamide C3 H6 N2 317 311 311 318
cyclopropanol C3 H6 O 277 274 274 277 277 277
methoxyethene C3 H6 O 308 12 285 283 283 285 285 285
4,5-dihydro-1H-pyrazole C3 H6 N2 283 280 280 284 283 283
cyclopropane C3 H6 238±1 11 237 235 235 237 237 237
1-hydroxypropan-2-one C3 H6 O2 343 9 327 320 320 326 327
oxiran-2-ylmethanol C3 H6 O2 322 9 309 304 304 310 310 310

168
dichloro-ethenyl-methylsilane C3 H6 Cl2 Si 387 378 378 387 386
1,3-dichloropropan-2-ol C3 H6 Cl2 O 403 9 356 356 364 365 365
2,3-dichloropropan-1-ol C3 H6 Cl2 O 396 9 359 359
2-methyloxirane C3 H6 O 287 12 280 276 276 280 280 280
1-bromopropane C3 H7 Br 331 12 319 315 315 319
1-chloropropane C3 H7 Cl 317±2 12 307 303 303 307 307 307
1-fluoropropane C3 H7 F 304 12 295 291 291 295 295 295
2-bromopropane C3 H7 Br 316 12 315 310 310 315
2-chloropropane C3 H7 Cl 306 12 303 299 299 303 303 303
2-fluoropropane C3 H7 F 293 12 293 289 289 293 293 293
2-nitropropane C3 H7 NO2 344 12 341 335 335 343 343 343

S0 (J/mol K)
alanine C3 H7 NO2 332 328 328 332 334
prop-2-en-1-amine C3 H7 N 312±1 12 294 290 290 294 294 294
cyclopropanamine C3 H7 N 285 9 279 275 275 279 279 279
L-cysteine C3 H7 NO2 S 370 369 369 371
propan-2-yl nitrate C3 H7 NO3 374 12 357 348 348 356
N-methylacetamide C3 H7 NO 320±1 12 332 336 336 337
N-methylethanimine C3 H7 N 294 292 292 294 294 294
N,N-dimethylformamide C3 H7 NO 326±1 12 298 295 295 298 298 298

169
propan-2-imine C3 H7 N 297 294 294 296
(2R)-2-methylaziridine C3 H7 N 281 278 278 281 281 281
(2R)-2-amino-3-λ 1 -selanylpropanoic acid C3 H7 NO2 Se 381 376 376 381
(2S)-2-amino-3-hydroxy-propanoic acid C3 H7 NO3 347 343 343 348
3-chloropropan-1-ol C3 H7 ClO 363 9 336 330 330 337 337 337
1-chloro-2-methoxyethane C3 H7 ClO 337 331 331 336 337 337
(2S)-2-chloropropan-1-ol C3 H7 ClO 337 328 328 335 338
1-nitropropane C3 H7 NO2 350±1 11 346 318 318 349 356 356
N,N-dimethylthioformamide C3 H7 NS 340 324 324 306
propanamide C3 H7 NO 330 319 319 299 314
N-(phosphonomethyl)glycine C3 H7 NO5 P− 442 433 433 441

S0 (J/mol K)
3-chloropropane-1,2-diol C3 H7 ClO2 408 9 353 347 347 354 355
1-chloropropan-2-ol C3 H7 ClO 365 9 329 324 324 330 330 330
prop-2-ylium C3 H7 294 288 288
propane-1,2,3-triol C3 H8 O3 408 9 332 330 330 331 336 336
propane-1,3-diol C3 H8 O2 358 9 328 324 324 329 331 331
propan-1-ol C3 H8 O 323±1 11 302 298 298 303 303 303
propane-2-thiol C3 H8 S 324±1 12 313 307 307 313 313 313
propan-2-ol C3 H8 O 312±5 11 297 293 293 298 298

170
dimethoxymethane C3 H8 O2 336 12 323 319 319 322 324 324
methoxyethane C3 H8 O 309 11 302 299 299 302 302 302
propane C3 H8 270 11 269 266 266 269 269 269
2-methoxyethanol C3 H8 O2 359±1 12 333 326 326 331 333
propane-1-thiol C3 H8 S 337±1 12 320 314 314 319
propane-1,2-diol C3 H8 O2 314 12 319 314 314 319
(2S)-propane-1,2-diol C3 H8 O2 308±7 12 319 314 314 319
(2R)-propane-1,2-diol C3 H8 O2 308±7 12 319 314 314 319
methylsulfanylethane C3 H8 S 333 9 323 317 317 323
N-(phosphonomethyl)glycine C3 H8 NO5 P 461 448 448 460
methylselanylethane C3 H8 Se 340 334 334 340

S0 (J/mol K)
1,3-dimethylurea C3 H8 N2 O 345 9 361 349 349 360 360
(2R)-1-aminopropan-2-ol C3 H9 NO 363±3 12 323 318 318 324 325
chloro(trimethyl)silane C3 H9 ClSi 369 11 371 365 365 372 371 371
N-methylethanamine C3 H9 N 336±7 12 303 299 299 303 303 303
propan-1-amine C3 H9 N 325±1 11 304 299 299 303 304
propan-2-amine C3 H9 N 312 11 299 295 295 300 300
trimethylborane C3 H9 B 315 11 307 304 304 308
trimethyl phosphate C3 H9 O4 P 408 403 403 409

171
trimethylphosphine C3 H9 P 325 320 320 325 325
N,N-dimethylmethanamine C3 H9 N 288±2 11 297 293 293 297 297
(methoxy-methyl-phosphoryl)oxymethane C3 H9 O3 P 408 399 399 408
isopropylphosphine C3 H9 P 318 313 313 318 318
trimethylarsine C3 H9 As 332 338 345
3-aminopropan-1-ol C3 H9 NO 367±1 12 333 326 326 334 334
trimethylalumane C3 H9 Al 318 9 341 338 338 342 341 341
trimethylsilane C3 H10 Si 325±11 11 340 336 336 341
1-propaneammonium C3 H10 N+ 308 303 303 308 308
propane-1,3-diamine C3 H10 N2 367±8 12 334 327 327 334 334 334
methyl-phosphonic-acid-bis-dimethylamide C3 H11 N2 OP 403 394 394 403

S0 (J/mol K)
1,1,2,3,4,4-hexachlorobuta-1,3-diene C4 Cl6 466±9 12 466 450 450 465
1,1,2,3,4,4-hexafluorobuta-1,3-diene C4 F6 373 9 401 391 391 398
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene C4 F8 434±3 12 446 431 431 445
1,1,2,2,3,3,4,4-octafluorocyclobutane C4 F8 401±1 12 416 402 402 419
2,3,4,5-tetrachlorothiophene C4 Cl4 S 406 395
(Z)-but-2-enedinitrile C4 H2 N2 314 310 310 314 315 315
(E)-but-2-enedinitrile C4 H2 N2 314 310 310 314 315 315
furan-2,5-dione C4 H2 O3 317±1 12 310 305 305 309 309 309

172
1,3-butadiyne C4 H2 250 12 241 233 233 242 241 241
1,4-dioxine C4 H4 O2 302 294 294 301 303 303
but-1-en-3-yne C4 H4 280 12 277 273 273 277 277 277
4-methylideneoxetan-2-one C4 H4 O2 306±2 12 304 300 300 304 304 304
cyclobutane-1,3-dione C4 H4 O2 313 307 307 314 314 314
cyclobutane-1,2-dione C4 H4 O2 315 308 308 315 315 315
furan C4 H4 O 267 11 267 264 264 267
3-methylidenecyclopropene C4 H4 270 266 266 269 269 269
pyridazine C4 H4 N2 287 283 283 287 287 287
pyrimidine C4 H4 N2 282 9 280 276 276 280 280 280
butanedinitrile C4 H4 N2 327 12 326 321 321 326

S0 (J/mol K)
thiophene C4 H4 S 279 11 278 275 275 278 278 278
1H-pyrimidine-2,4-dione C4 H4 N2 O2 330 325 325 330 330
2H-furan-5-one C4 H4 O2 296 292 292 295 295
cyclobutadiene C4 H4 264 264 264 264
4-oxidopyrazin-1-ium 1-oxide C4 H4 N2 O2 312 304 304 311 311 311
pyrazine C4 H4 N2 445 9 286 282 282 286 286 286
oxolane-2,5-dione C4 H4 O3 336±1 12 338 328 328 331 329 329
but-3-yn-2-one C4 H4 O 310 304 304 310 310 310

173
2-methylprop-2-enenitrile C4 H5 N 224 12 305 301 301 305 305 305
2-methyl-1,3-oxazole C4 H5 NO 306 301 301 306 306 306
(2S)-2-aminosuccinate C4 H5 NO4− − 358
6-amino-1H-pyrimidin-2-one C4 H5 N3 O 339 331 331 337 339
isocyanocyclopropane C4 H5 N 295 291 291 294
1H-pyrrole C4 H5 N 271±1 12 270 267 267 270 270 270
ethyl 2,2,2-trichloroacetate C4 H5 Cl3 O2 436 422 422 435
cyclopropanecarbonitrile C4 H5 N 292 288 288 292 292 292

S0 (J/mol K)
4-pyrimidinamine C4 H5 N3 313 307 307 312 313
pyrrolidine-2,5-dione C4 H5 NO2 320 9 328 322 322 328 326
(2E)-2-butenenitrile C4 H5 N 311±7 12 307 303 303 306 307 307
(2Z)-2-butenenitrile C4 H5 N 309 12 307 303 303 306 307 307
buta-1,2-diene C4 H6 293 12 290 286 286 289 290 290
buta-1,3-diene C4 H6 279 12 276 274 274 276 276 276
but-1-yne C4 H6 290 12 289 284 284 289 289 289
1-methylimidazole C4 H6 N2 311 308 308 311 311 311

174
2,3-dihydro-1,4-dioxin C4 H6 O2 300 296 296 301
2,3-dihydrofuran C4 H6 O 281 9 290 290 290 294 291 291
2,3-dihydrothiophene C4 H6 S 304 11 287 284 284 287 287 287
2,5-dihydrofuran C4 H6 O 285 12 290 285 285 289 289 289
2,5-dihydrothiophene C4 H6 S 297 11 302 297 297 301 301 301
2-methylprop-2-enal C4 H6 O 334±2 12 313 309 309 313 314 314
3,6-dihydrodioxine C4 H6 O2 301 296 296 301 301 301
1-methoxypropa-1,2-diene C4 H6 O 323
acetyl acetate C4 H6 O3 390±1 12 374 366 366 374
cyclobutanone C4 H6 O 281 308 308 281 312 312
cyclobutene C4 H6 262 12 268 265 265 267 267 267

S0 (J/mol K)
ethenoxyethene C4 H6 O 334 12 310 312 312 308 309 309
ethenylsulfanylethene C4 H6 S 336 329 329 300 356 356
2-methyl-2-propenoic acid C4 H6 O2 351±1 12 331 325 325 331 331 331
methyl prop-2-enoate C4 H6 O2 366 12 335 329 329 335 335 335
(E)-but-2-enal C4 H6 O 317±1 12 302 299 299 302 302 302
(E)-but-2-enoic acid C4 H6 O2 354±14 12 323 319 319 323
(Z)-but-2-enoic acid C4 H6 O2 359±11 12 341 341 341 338 343 343
ethenyl acetate C4 H6 O2 328 12 343 338 338 342 343

175
1-methylpyrazole C4 H6 N2 294 310 310 294
(4R)-4-methyl-1,3-dioxolan-2-one C4 H6 O3 331 326 326 333 333
(4S)-4-methyl-1,3-dioxolan-2-one C4 H6 O3 331 325 325 332 331
butane-2,3-dione C4 H6 O2 352 342 342 350 351
oxolan-2-one C4 H6 O2 306±1 12 306 302 302 306
2-methylprop-1-en-1-one C4 H6 O 318 313 313 317 318 318
4-methyloxetan-2-one C4 H6 O2 314 310 310 314 314 314
2-butyne C4 H6 283 12 277 272 272 304 276 276
5-methyl-1H-imidazole C4 H6 N2 308 303 303 308 308
3,4-dichlorobut-1-ene C4 H6 Cl2 371 12 357 350 350 357 356
1,3-dichlorobut-2-ene C4 H6 Cl2 353 9 356 356 361

S0 (J/mol K)
(E)-1,4-dichlorobut-2-ene C4 H6 Cl2 393±16 12 364 358 358 364 364
2-isocyanopropane C4 H7 N 400±8 12 316 311 311 316 316 316
2-methylpropanenitrile C4 H7 N 314 12 314 309 309 314 314 314
(2S)-2-aminobutanedioic acid C4 H7 NO4 393 385 385 394
butanenitrile C4 H7 N 326 12 316 312 312 316
4-chlorobutanoic acid C4 H7 ClO2 382 373 373 382
3-chlorobutanoic acid C4 H7 ClO2 372 363 363 371
2-chlorobutanoic acid C4 H7 ClO2 374 366 366 374 372

176
3-methoxypropanenitrile C4 H7 NO 364 12 344 338 338 344
pyrrolidin-2-one C4 H7 NO 301±1 12 310 306 306 310 310 310
3-methyl-1,3-oxazolidin-2-one C4 H7 NO2 336 332 332 337
ethyl chloroacetate C4 H7 ClO2 387 375 375 387
(NE)-N-ethylideneacetamide C4 H7 NO 330 325 325 330 330 330
2,5-dihydro-1H-pyrrole C4 H7 N 294 287 287 291 293 293
2-pyrrolidinethione C4 H7 NS 320 316 316 320 321
(1E)-1-fluoro-1-butene C4 H7 F 304 300 300 304 304 304
(1Z)-1-fluoro-1-butene C4 H7 F 302 302 302 302
(1E)-1-chloro-1-butene C4 H7 Cl 339±7 12 316 311 311
(1Z)-1-chloro-1-butene C4 H7 Cl 339±7 12 312 308 308 312 312 312

S0 (J/mol K)
(1E)-1-bromo-1-butene C4 H7 Br 328 323 323 328
(1Z)-1-bromo-1-butene C4 H7 Br 324 319 319 324
2-ethyloxirane C4 H8 O 322±1 12 311 306 306 311 311
1,3-dioxane C4 H8 O2 303 9 304 299 299 303 304
1,3-dithiane C4 H8 S2 334 11 340 333 333 340 340
1,4-dichlorobutane C4 H8 Cl2 389 12 373 365 365 372 372
1,4-dioxane C4 H8 O2 300±1 12 309 304 304 309 308
1,4-oxathiane C4 H8 OS 328 321 321 328

177
but-1-ene C4 H8 308±1 12 297 293 293 297 297 297
butan-2-one C4 H8 O 340±1 11 338 333 333 336 340 340
2-methylpropanoic acid C4 H8 O2 352±15 12 345 338 338 346 345 345
3-methylthietane C4 H8 S 315 311 311 315 315
(2S)-2,4-diamino-4-oxo-butanoic acid C4 H8 N2 O3 410 408 408 409
1-chloro-2-(2-chloroethoxy)ethane C4 H8 Cl2 O 423 9 404 394 394 403
butanal C4 H8 O 343±1 11 321 317 317 321
butanoic acid C4 H8 O2 357±5 12 350 342 342 350 349 349
(Z)-but-2-en-1-ol C4 H8 O 326 323 323 326
(Z)-but-2-ene C4 H8 301 12 302 299 299 301 302 302
ethyl acetate C4 H8 O2 360±1 12 338 331 331 338 337 337

S0 (J/mol K)
ethoxyethene C4 H8 O 349±1 12 312 307 307 348 338 338
2-methylpropanal C4 H8 O 323±12 12 323 317 317 323 323 323
methylcyclopropane C4 H8 286 12 283 280 280 283 283 283
2-methylprop-1-ene C4 H8 293 12 290 286 286 289 290
propyl formate C4 H8 O2 368±1 12 350 341 341 350
tetrahydrothiophene 1,1-dioxide C4 H8 O2 S 346±3 12 344 339 339 347
oxolane C4 H8 O 299±3 11 296 291 291 298
(E)-but-2-ene-1,4-diol C4 H8 O2 383±7 12 348 348 356

178
(Z)-but-2-ene-1,4-diol C4 H8 O2 385±3 12 356 317 317 357
(E)-but-2-en-1-ol C4 H8 O 324 320 320 324
methyl propanoate C4 H8 O2 360 12 356 345 345 356
3-aminobutyronitrile C4 H8 N2 340 333 333 340
thiolane C4 H8 S 310 11 306 302 302 306 306 306
thiolane 1-oxide C4 H8 OS 330 309 309 331
2-methoxy-1,3-dioxolane C4 H8 O3 348 356 356 349
cyclobutanol C4 H8 O 300 296 296 301 301
but-3-en-2-ol C4 H8 O 321 316 316 322 322
cyclobutane C4 H8 265±1 12 264 261 261 264 264
(E)-2-butene C4 H8 296±1 12 298 295 295 298 298 298

S0 (J/mol K)
2,2-dimethyloxirane C4 H8 O 301 9 309 303 303 309 308 308
2-methyl-1,3-dioxolane C4 H8 O2 318 9 324 319 319 326
1-bromobutane C4 H9 Br 375±6 12 351 345 345 351
1-chloro-2-methylpropane C4 H9 Cl 344 9 334 328 328 334 334 334
1-chlorobutane C4 H9 Cl 357±2 12 340 334 334 339 339 339
2-bromo-2-methylpropane C4 H9 Br 333 12 339 332 332 339
2-bromobutane C4 H9 Br 362±1 12 345 339 340 345
2-chloro-2-methylpropane C4 H9 Cl 318±1 12 327 321 321 328

179
(2R)-2-chlorobutane C4 H9 Cl 360 12 328 328
morpholine C4 H9 NO 232 9 306 301 301 306 306
N-methylpropanamide C4 H9 NO 341 334 334 340 340
pyrrolidine C4 H9 N 310±1 12 301 298 298 301
(2S,3R)-2-amino-3-hydroxybutanoic acid C4 H9 NO3 373 367 367 373
N-ethylacetamide C4 H9 NO 355 347 347 355
3-chlorobutan-1-ol C4 H9 ClO 363 355 355 363 363
2-chlorobutan-1-ol C4 H9 ClO 360 354 354 360
1-chloro-2-ethoxyethane C4 H9 ClO 369 361 361 369 369 369
1-bromo-2-methylpropane C4 H9 Br 256±6 12 345 339 340 345
(2S)-2-bromobutane C4 H9 Br 344 338 339 344

S0 (J/mol K)
(2R)-2-bromobutane C4 H9 Br 345 339 340 345
butanamide C4 H9 NO 360 357 357 363
2-methyl-2-nitropropane C4 H9 NO2 362 12 362 354 354 362 363
N,N-dimethylacetamide C4 H9 NO 351±1 12 359 336 336 354 358
2-fluoro-2-methylpropane C4 H9 F 305 12 320 313 313 320 320 320
1,2-dimethoxyethane C4 H10 O2 385±1 12 365 357 357 364 365
butane-1,4-diol C4 H10 O2 379±3 12 357 349 349 358 358
butane-1-thiol C4 H10 S 375 12 352 344 344 350 351 351

180
butan-1-ol C4 H10 O 362 12 335 329 329 335 335
2-methylpropan-1-ol C4 H10 O 349±1 12 327 322 322 328 329
2-methylpropane-2-thiol C4 H10 S 338 12 337 329 329 337 337
(3R)-butane-1,3-diol C4 H10 O2 375±8 12 356 348 348 358
(3S)-butane-1,3-diol C4 H10 O2 375±8 12 356 348 348 358
butane C4 H10 307±4 12 301 296 296 300 300
(2-hydroxyethoxy)ethan-2-ol C4 H10 O3 440 12 396 385 385 396
ethylsulfanylethane C4 H10 S 368 11 356 349 349 356 356
2-methylpropane C4 H10 295±1 12 302 298 298
2-methoxypropane C4 H10 O 342 12 333 329 329 332
pyrrolidin-1-ium C4 H10 N+ 303 302 302 303

S0 (J/mol K)
2-ethoxyethanol C4 H10 O2 399 12 363 356 356 363
1-methoxypropane C4 H10 O 352±1 12 335 329 329 334 335 335
2-(2-hydroxyethylsulfanyl)ethanol C4 H10 O2 S 451 9 420 406 406 420
trimethoxymethane C4 H10 O3 385 378 378 384
butane-1,4-dithiol C4 H10 S2 397 387 387 395
1-[chloro(ethoxy)phosphoryl]oxyethane C4 H10 ClO3 P 466 455 455 466
diethyl sulfate C4 H10 O4 S 419±3 12 452 443 443 451
(2S)-butane-2-thiol C4 H10 S 366±1 12 344 337 337 343

181
ethyldisulfanylethane C4 H10 S2 414±1 12 378 368 368 378 378 378
diethyl sulfite C4 H10 O3 S 440 422 422 437
butane-2,3-diol C4 H10 O2 387±17 12 352 344 344 353
(2R,3R)-butane-2,3-diol C4 H10 O2 375±8 12 353 345 345 354
(2S,3S)-butane-2,3-diol C4 H10 O2 375±8 12 353 345 345 354 357
(2R,3S)-butane-2,3-diol C4 H10 O2 419±9 12 352 345 345 354 355
(2R)-butan-2-ol C4 H10 O 349±7 12 329 323 323 329 329 329
(2S)-butan-2-ol C4 H10 O 349±7 12 329 324 324 330
butane-1,2-diol C4 H10 O2 373 12 359 355 355 360
(2S)-butane-1,2-diol C4 H10 O2 350 344 344 351
(2R)-butane-1,2-diol C4 H10 O2 347 343 343 348

S0 (J/mol K)
ethoxyethane C4 H10 O 343±1 11 334 329 329 334 335 335
2-methylpropan-2-ol C4 H10 O 327±1 11 323 316 316 324
2-hydroperoxy-2-methylpropane C4 H10 O2 364±1 12 345 336 336 346 345 345
1,1-dimethoxyethane C4 H10 O2 373 9 359 353 353 358
2-methylpropane-1-thiol C4 H10 S 363 12 341 341 348
2-methylsulfanylpropane C4 H10 S 361±3 12 349 343 343 349 349 349
2-(2-hydroxyethylamino)ethanol C4 H11 NO2 429±1 12 391 381 381 389
N-ethylethanamine C4 H11 N 352 12 335 329 329 335

182
2-methylpropan-1-amine C4 H11 N 352±1 12 330 324 324 330
butan-1-amine C4 H11 N 364±1 12 336 330 330 335 336 336
(2S)-butan-2-amine C4 H11 N 353±4 12 330 324 324 330
2-methylpropan-2-amine C4 H11 N 333±7 12 324 317 317 325
2-aminobutan-1-ol C4 H11 NO 385 12 356 349 349 357
diethyl hydrogen phosphate C4 H11 O4 P 465 452 452 466
tert-butylphosphine C4 H11 P 341 334 334 342 342
tert-butylarsine C4 H11 As 355 345 347 356
diethylarsine C4 H11 As 377 365 368 377
diethylphosphine C4 H11 P 360 352 352 360 360
2-(dimethylamino)ethanol C4 H11 NO 384±1 12 359 353 353 359

S0 (J/mol K)
tetramethylammonium C4 H12 N+ 322 315 315 322
tetramethylphosphonium C4 H12 P+ 360 355 355 362
tetramethoxysilane C4 H12 O4 Si 416 9 497 497 507
tetramethylalumanuide C4 H12 Al− 409 403 403
tetramethylborate C4 H12 B− 348 342 342 350
N-[dimethylamino(fluoro)phosphoryl]-N- C4 H12 FN2 OP 441 432 432 440
methylmethanamine
tetramethylsilane C4 H12 Si 355±10 11 376 371 371 378

183
N-methyl-1-propanaminium C4 H12 N+ 340 334 334 339
2-(2-aminoethylamino)ethanol C4 H12 N2 O 447±1 12 395 384 384 395
N-(2-aminoethyl)ethane-1,2-diamine C4 H13 N3 444±1 12 397 386 386 396
2,3,4,5,6-pentafluoropyridine C5 F5 N 379 370 370 379
1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene C5 Cl6 456 12 456 442 442 456
thiophene-2-carbonitrile C5 H3 NS 324 319 319 324 324 324
thiophene-3-carbonitrile C5 H3 NS 324 319 319 323 323 323
2,6-difluoropyridine C5 H3 F2 N 323 317 317 323 323 323
penta-1,3-diyne C5 H4 303 294 294 303 303
2,4-cyclopentadien-1-one C5 H4 O 295 291 291 295 295 295
3-fluoropyridine C5 H4 FN 306 301 301 305 306

S0 (J/mol K)
4-chloropyridine C5 H4 ClN 317 312 312 317 317
pyran-4-one C5 H4 O2 310 305 305 309 309 309
pyran-4-thione C5 H4 OS 321 316 316 320 320
thiopyran-4-thione C5 H4 S2 334 329 329 334 334
furan-2-carbaldehyde C5 H4 O2 333±1 12 316 313 313 316
2-fluoropyridine C5 H4 FN 305 300 300 305 305
2-bromopyridine C5 H4 BrN 329 323 324 329
3-chloropyridine C5 H4 ClN 318 312 312 317 317 317

184
3-bromopyridine C5 H4 BrN 330 324 324 329
2-chloropyridine C5 H4 ClN 317 312 312 317 317 317
cyclopent-4-ene-1,3-dione C5 H4 O2 320 315 315 321 320
3-methylfuran-2,5-dione C5 H4 O3 380 9 346 339 339 346 345
7H-purin-6-amine C5 H5 N5 344 337 337 344
2-amino-3,7-dihydropurin-6-one C5 H5 N5 O 368 358 358 367
pyridine C5 H5 N 283±1 12 281 278 278 281 281 281
1,2,3-pentatriene C5 H6 315 309 309 314 314 314
cyclopenta-1,3-diene C5 H6 274 12 279 276 276 279 279 279
1-penten-3-yne C5 H6 313 12 332 329 329 332
2-methylbut-1-en-3-yne C5 H6 280 12 299 294 294 300

S0 (J/mol K)
2-methylfuran C5 H6 O 309 12 307 302 302 308 307 307
2-methylpyrimidine C5 H6 N2 308 302 302 308 342
2-methylthiophene C5 H6 S 321 12 322 315 315 321 321 321
3-methylfuran C5 H6 O 310 12 308 302 302 307 307 307
3-methylthiophene C5 H6 S 321 12 320 314 314 320 320 320
4H-pyran C5 H6 O 301 295 295 300 301 301
5-methylpyrimidine C5 H6 N2 308 334 334 308 308
(Z)-pent-3-en-1-yne C5 H6 300±6 12 301 295 295 301 301 301

185
5-methyl-3H-furan-2-one C5 H6 O2 329 323 323 329 328
furan-2-ylmethanol C5 H6 O2 358 9 318 312 312 318 318 318
pyridinium C5 H6 N+ 289 285 285 289 289 289
5-methyl-1H-pyrimidine-2,4-dione C5 H6 N2 O2 351 345 345 351
(E)-pent-3-en-1-yne C5 H6 300±6 12 302 296 296 302 302 302
furan-2-ylmethanethiol C5 H6 OS 349 341 341 349
ethyl prop-2-ynoate C5 H6 O2 363 355 355 364
cyclopent-3-en-1-one C5 H6 O 307 303 303 307 306 306
cyclopent-2-en-1-one C5 H6 O 307 303 303 307 306 306
1-penten-4-yne C5 H6 307 12 309 304 304 309
3-methylbut-2-enenitrile C5 H7 N 338 332 332 337 338 338

S0 (J/mol K)
cyclobutanecarbonitrile C5 H7 N 315 310 310 315
1-methylpyrrole C5 H7 N 308±1 12 297 293 293 297 297 297
ethyl 2-cyanoacetate C5 H7 NO2 414 12 397 384 384 397 396 396
pent-1-yne C5 H8 330 12 321 314 314 321
2-methylbuta-1,3-diene C5 H8 315±1 12 311 307 307 310 311 311
3,3-dimethylcyclopropene C5 H8 310 305 305 310 310 310
3,4-dihydro-2H-pyran C5 H8 O 305 300 300 305 305
3,6-dihydro-2H-pyran C5 H8 O 305 300 300 305

186
cyclopentanone C5 H8 O 315±2 12 313 309 309 314 313
cyclopentene C5 H8 291±1 12 290 287 287 291 291 291
ethyl prop-2-enoate C5 H8 O2 407 12 368 359 359 367
methyl 2-methylprop-2-enoate C5 H8 O2 401±1 12 368 358 358 368 367
oxan-4-one C5 H8 O2 338 331 331 337
(3E)-penta-1,3-diene C5 H8 316 12 316 312 312 316 316 316
(3Z)-penta-1,3-diene C5 H8 323 12 318 315 315 317 318 318
1,5-dimethylpyrazole C5 H8 N2 315 310 310 315 315
penta-1,4-diene C5 H8 334 12 292 288 288 292 291 291
pyrrolidine-1-carbonitrile C5 H8 N2 349 338 338
morpholine-4-carbonitrile C5 H8 N2 O 346 338 338 346

S0 (J/mol K)
pentane-2,4-dione C5 H8 O2 362 9 378 373 373 376 378
1-cyclopropylethanone C5 H8 O 334 328 328 333 334
spiropentane C5 H8 283 12 293 288 288 293
3-methyl-1,2-butadiene C5 H8 322±1 12 322 316 316 321 321
2,3-pentadiene C5 H8 329 12 326 320 320 325 325
1,2-pentadiene C5 H8 335 12 322 317 317 322 322
pent-2-yne C5 H8 305 12 345 340 340 345 343 344
3-methyl-1-butyne C5 H8 320 12 318 311 311 318 318

187
penta-1,3-diene C5 H8 325±7 12 316 312 312 316 316
3-methylbut-3-en-2-one C5 H8 O 360±1 12 344 336 336 343 343
1,2,3,6-tetrahydropyridine C5 H9 N 308 302 302 308 308
1,3-dimethylimidazol-1-ium C5 H9 N2 334 327 327 333 333
2,2-dimethylpropanenitrile C5 H9 N 331 12 339 331 331 339
2-aminopentanedioic acid C5 H9 NO4 510±25 12 434 424 424 435
4-methyl-2,6,7-trioxa-1λ 5 - C5 H9 O4 P 365 355 355 392
phosphabicyclo[2.2.2]octane 1-oxide
pentanenitrile C5 H9 N 366 12 348 342 342 348
(2S)-pyrrolidine-2-carboxylic acid C5 H9 NO2 358 355 355 360
2-chloropentanoic acid C5 H9 ClO2 404 400 400 405

S0 (J/mol K)
4-methyl-2,6,7-trioxa-1- C5 H9 O3 P 373 362 362 368
phosphabicyclo[2.2.2]octane
4-methyl-1-thioxo-2,6,7-trioxa-1- C5 H9 O3 PS 378 386 386 403
methyl 2-chlorobutanoate C5 H9 ClO2 411 400 400 411

188
N-acetyl-N-methyl-acetamide C5 H9 NO2 397 388 388 397
1-methyl-2-pyrrolidinone C5 H9 NO 343±6 12 341 337 337 341
2-isocyano-2-methylpropane C5 H9 N 420±9 12 341 333 333 341 341 341
1-methyl-2-pyrrolidinethione C5 H9 NS 348 9 355 352 352 354
(5R)-5-methyl-2-pyrrolidinethione C5 H9 NS 350 343 343 350
(1E)-1-fluoro-1-pentene C5 H9 F 376±8 12 336 330 330 335 336 336
(1Z)-1-fluoro-1-pentene C5 H9 F 376±8 12 333 328 328 333 333 333
(1E)-1-chloro-1-pentene C5 H9 Cl 347 341 341 347 347
(1Z)-1-chloro-1-pentene C5 H9 Cl 337 337 343
(1E)-1-bromo-1-pentene C5 H9 Br 353 353 359

S0 (J/mol K)
(1Z)-1-bromo-1-pentene C5 H9 Br 355 348 349 355
1,1-dimethylcyclopropane C5 H10 308 12 310 305 305 310 310
pent-1-ene C5 H10 347±1 12 325 321 321 325 325
2,2-dimethylpropanal C5 H10 O 301±7 12 348 340 340 349
pentan-2-one C5 H10 O 379 12 369 364 364 369 380
3-methylbut-1-ene C5 H10 334±1 12 325 320 320 325 325 325
3-methylbutanoic acid C5 H10 O2 390 9 372 364 364 373
pentan-3-one C5 H10 O 370 12 343 361 361 370 371

189
butyl formate C5 H10 O2 408±1 12 382 372 372 382
cyclopentane C5 H10 293 12 285 315 315 285
ethyl (2S)-2-hydroxypropanoate C5 H10 O3 456±1 12 405 394 394 407
ethyl propanoate C5 H10 O2 403±1 12 388 375 375 388
(2S)-2,5-diamino-5-oxo-pentanoic acid C5 H10 N2 O3 442 436 436 445
2-methylpropyl formate C5 H10 O2 407 12 380 376 376 379
tert-butyl formate C5 H10 O2 372±1 12 361 354 354 361
pentanoic acid C5 H10 O2 400±3 12 382 372 372 382
propyl acetate C5 H10 O2 403±1 12 371 362 362 371
[(2S)-oxolan-2-yl]methanol C5 H10 O2 374±1 12 349 343 343 348
oxane C5 H10 O 234 9 308 304 304 308

S0 (J/mol K)
methyl butanoate C5 H10 O2 399±1 12 389 375 375 389
(Z)-pent-2-ene C5 H10 347±1 12 334 330 330 333
(E)-pent-2-ene C5 H10 343 12 330 325 325 330
cyclopentanol C5 H10 O 363 11 338 327 327 333
2-methyltetrahydrofuran C5 H10 O 249±5 12 330 323 323 334
3-methylbutan-2-one C5 H10 O 371±1 12 357 350 350 359
diethylcyanamide C5 H10 N2 343 337 337 343
1,3-dimethylimidazolidin-2-one C5 H10 N2 O 368 363 363 369

190
thiane C5 H10 S 323 11 323 318 318 323 323 323
diethyl carbonate C5 H10 O3 404 9 406 393 393 407
2-methoxyethyl acetate C5 H10 O3 412 402 402 410
(1R,2S)-1,2-dimethylcyclopropane C5 H10 310 12 315 310 310 315 315
(1R,2R)-1,2-dimethylcyclopropane C5 H10 317 12 314 309 309 314 314
ethylcyclopropane C5 H10 331±7 12 314 309 309 314 314
1-methylcyclobutane C5 H10 295±6 12 306 301 301 306
2-methylbut-1-ene C5 H10 340±1 12 329 324 324 328
2-methylbut-2-ene C5 H10 339±1 12 332 328 328 331 332
selenane C5 H10 Se 337 331 331 337

S0 (J/mol K)
2S,3S,4S,5R)-5-(hydroxymethyl)oxolane- C5 H10 O5 406 406
2,3,4-triol
3-methylthiolane 1,1-dioxide C5 H10 O2 S 372±1 12 372 365 365 375
2-methylbutanal C5 H10 O 368±1 12 360 353 353 359
2-methylthiolane C5 H10 S 349 9 329 329 335
1-bromopentane C5 H11 Br 410 12 383 376 376 382
1-chloro-3-methylbutane C5 H11 Cl 401 12 366 358 358 366
1-chloropentane C5 H11 Cl 397±1 12 372 364 364 371

191
(2S)-2-amino-4-methylsulfanylbutanoic acid C5 H11 NO2 S 442 433 433 443
1-methylpyrrolidine C5 H11 N 329±1 12 328 324 324 329
piperidine C5 H11 N 337 12 310 305 305 310
(2S)-2-amino-4-methylselanyl-butanoic acid C5 H11 NO2 Se 460 450 449 460
trimethyl glycine C5 H11 NO2 373 365 365 373
valine C5 H11 NO2 386 378 378 386
1-fluoro-2-methylbutane C5 H11 F 373±8 12 355 348 348 355
1-bromo-3-methylbutane C5 H11 Br 392±8 12 379 371 372 379
(2S)-1-bromo-2-methylbutane C5 H11 Br 386±8 12 378 371 372 378
(2R)-1-bromo-2-methylbutane C5 H11 Br 392±8 12 378 371 372 378
1-bromo-2,2-dimethylpropane C5 H11 Br 363±8 12 368 359 360 368

S0 (J/mol K)
2-bromo-3-methylbutane C5 H11 Br 383±8 12 371 363 364 371
3-bromopentane C5 H11 Br 392±8 12 376 368 369 375
2-bromopentane C5 H11 Br 392±8 12 374 365 365 374
2-fluoro-2-methylbutane C5 H11 F 344±7 12 350 342 342 350
1-fluoropentane C5 H11 F 384 12 361 354 354 360
N,N-diethylformamide C5 H11 NO 374 366 366 374
N,N-dimethylpropanamide C5 H11 NO 377 379 379 374
N-tert-butylformamide C5 H11 NO 375±1 12 352 370 370 353

192
phosphinane C5 H11 P 327 321 321 328
pentane-1,5-diol C5 H12 O2 434±1 12 392 384 384 393
pentan-1-ol C5 H12 O 401±10 12 360 353 353 360
2-methylbutan-1-ol C5 H12 O 391±5 12 361 354 354 361
pentan-3-ol C5 H12 O 382 12 360 353 353 360
2-(2-methoxyethoxy)ethanol C5 H12 O3 476 9 428 416 416 428
2-methylbutane C5 H12 344 12 333 328 328 333
pentane C5 H12 349±1 12 338 333 333 338 338 338
1,1,3,3-tetramethylurea C5 H12 N2 O 408 396 396 409
1-ethoxypropane C5 H12 O 388±1 12 367 360 360 367

S0 (J/mol K)
neopentane C5 H12 306 12 326 319 319 327
1-methoxybutane C5 H12 O 390±1 12 367 360 360 367
1,1,1-trimethoxyethane C5 H12 O3 409 402 402 409
2-methoxy-2-methylpropane C5 H12 O 358±1 12 359 356 356 359
3-methylbutane-1-thiol C5 H12 S 401 12 379 370 370 378
1-ethoxy-2-methoxyethane C5 H12 O2 397 388 388 397
(2R)-pentan-2-ol C5 H12 O 391±8 12 361 354 354 362

193
(2S)-pentan-2-ol C5 H12 O 391±8 12 360 353 353 360
ethoxymethoxyethane C5 H12 O2 418 9 394 386 386 393
2,2-dimethylpropan-1-ol C5 H12 O 370 9 353 344 344 354
2-propoxyethanol C5 H12 O2 438 12 398 388 388 398
1-methylsulfanylbutane C5 H12 S 412 12 388 379 379 387
2-methoxybutane C5 H12 O 382±2 12 358 358 363
2,2-dimethylpropane-1,3-diol C5 H12 O2 410±9 12 374 365 365 375
pentane-2,4-diol C5 H12 O2 403±20 12 382 373 373 383
pentane-2-thiol C5 H12 S 406±1 12 369 369 378 378
N-ethylpropan-1-amine C5 H13 N 393±8 12 361 354 354 361

S0 (J/mol K)
1-[ethoxy(methyl)phosphoryl]oxyethane C5 H13 O3 P 472 460 460 472
1,1,3,3-tetramethylguanidine C5 H13 N3 367 356 356 365
N-ethyl-N-methylethanamine C5 H13 N 376±2 12 358 358 365
2-[2-hydroxyethyl(methyl)amino]ethanol C5 H13 NO2 471 12 418 418 434
pentan-1-amine C5 H13 N 403±1 12 368 361 361 368
ethyl(trimethyl)azanium C5 H14 N+ 353 345 345 353
2-hydroxyethyl(trimethyl)azanium C5 H14 NO+ 384 374 374 391
N,N-dimethyl-1-propanaminium C5 H14 N+ 366 359 359 366

194
pentane-1,5-diamine C5 H14 N2 451 9 398 388 388 398
N-[dimethylamino(methyl)phosphoryl]-N- C5 H15 N2 OP 453 443 443 454
methylmethanamine
1,2,3,4,5,6-hexafluorobenzene C6 F6 382±1 12 403 391 391 403
1,2,3,4,5,6-hexachlorobenzene C6 Cl6 437 12 460 446
1-chloro-2,3,4,5,6-pentafluorobenzene C6 F5 Cl 412 401 401 412
1,2,3,4,5-pentafluorobenzene C6 HF5 383 373 373 383
1,2,3,4-tetrafluorobenzene C6 H2 F4 364 355 355 364
1,3,5-hexatriyne C6 H2 299 287 287 302 300 300

S0 (J/mol K)
1,2,4-trichlorobenzene C6 H3 Cl3 379±3 12 378 369 369 378
1,2,4-trifluorobenzene C6 H3 F3 345 337 337 344
1,3,5-trifluorobenzene C6 H3 F3 335 327 327 335
1,2,3-trichlorobenzene C6 H3 Cl3 370±1 12 376 368 368 376
1,3,5-trichlorobenzene C6 H3 Cl3 363 12 379 370 370 379 378
1,2-dibromobenzene C6 H4 Br2 377±8 12 371 363 364 371
1,2-dichlorobenzene C6 H4 Cl2 342 12 348 341 341 348
1,2-difluorobenzene C6 H4 F2 321 12 326 320 320 326

195
1,3-dichlorobenzene C6 H4 Cl2 344±1 12 349 342 342 349
1,3-difluorobenzene C6 H4 F2 320 12 326 319 319 325 325
1,3-dibromobenzene C6 H4 Br2 366±1 12 373 365 366 372
1-chloro-2-nitrobenzene C6 H4 ClNO2 371±1 12 358 349 349 357
1-chloro-3-nitrobenzene C6 H4 ClNO2 373±1 12 380 371 371 378
1-chloro-4-nitrobenzene C6 H4 ClNO2 367 12 379 371 371 378
1-fluoro-4-nitrobenzene C6 H4 FNO2 368 359 359 366
pyridine-2-carbonitrile C6 H4 N2 327 321 321 327 327 327
cyclohexa-3,5-diene-1,2-dione C6 H4 O2 329 323 323 329 329 329
pyridine-3-carbonitrile C6 H4 N2 327 321 321 327 327 327
pyridine-4-carbonitrile C6 H4 N2 327 321 321 327

S0 (J/mol K)
1,4-dichlorobenzene C6 H4 Cl2 337 12 349 342 342 349
1,4-difluorobenzene C6 H4 F2 314 12 314 308 308 314
2-chloro-1,3,2-benzodioxaphosphole C6 H4 ClO2 P 376 365 365 375
bicyclo[2.2.0]hexa-1(4),2,5-triene C6 H4 294 290 290 293 293 293
cyclohexa-2,5-diene-1,4-dione C6 H4 O2 320 9 332 327 327 332 332 332
pyridine-2-carbaldehyde C6 H5 NO 331 326 326 331
3-chlorophenol C6 H5 ClO 351±1 12 343 336 336 342
pyridine-3-carbaldehyde C6 H5 NO 332 326 326 332

196
pyridine-4-carbaldehyde C6 H5 NO 332 327 327 332 332
bromobenzene C6 H5 Br 325±1 12 331 325 325 331
chlorobenzene C6 H5 Cl 314 12 319 314 314 319 319 319
fluorobenzene C6 H5 F 302±1 12 302 297 297 301 301
nitrobenzene C6 H5 NO2 350±8 11 344 337 337 342
3,5-dichloroaniline C6 H5 Cl2 N 377 368 368 376
2,6-dichloroaniline C6 H5 Cl2 N 373 364 364 372
4-chlorobenzenethiol C6 H5 SCl 372 356 356 365
dichloro(phenyl)phosphane C6 H5 Cl2 P 406 391 391 403
4-chlorophenol C6 H5 ClO 345±1 12 343 337 337 342 342
2-chloroaniline C6 H6 ClN 356 12 345 338 338 344

S0 (J/mol K)
2-ethenylfuran C6 H6 O 322 317 317 322
benzene-1,3-diol C6 H6 O2 331±19 12 337 330 330 335
benzene C6 H6 269 11 268 264 264 268 268 268
benzenethiol C6 H6 S 337 12 340 328 328 335 334
fulvene C6 H6 298 294 294 298 298 298
phenol C6 H6 O 315 12 312 308 308 312 312
4-nitroaniline C6 H6 N2 O2 378±1 12 376 366 366 373
4-chloroaniline C6 H6 ClN 356 12 344 337 337 343

197
4-fluoroaniline C6 H6 FN 336 330 330 335
4-bromoaniline C6 H6 BrN 359 352 352 358
hexa-1,5-diyne C6 H6 335 326 326 336 335 335
benzeneselenol C6 H6 Se 333 327 328 352
benzene-1,2-diol C6 H6 O2 339±8 12 338 333 333 336 336
benzene-1,4-diol C6 H6 O2 348±5 12 338 333 333 336 337
2-methylpyridine C6 H7 N 325±1 12 328 321 321 329
4-methylpyridine C6 H7 N 319 12 335 304 304 335 309
aniline C6 H7 N 319±1 11 316 311 311 316
3-methylpyridine C6 H7 N 325 12 309 304 304 309
3-(hydroxymethyl)pyridine C6 H7 NO 357 346 346 352

S0 (J/mol K)
phenylphosphane C6 H7 P 324 318 318 324
phenylarsane C6 H7 As 337 329 331 337
1H-phosphepine C6 H7 P 331 325 325 331 331
1H-arsepine C6 H7 As 344 337 337 344
1-methylpyridinium C6 H8 N+ 309 305 305 309 309 309
3-methylcyclopent-2-en-1-one C6 H8 O 340 335 335 340 339 339
dimethyl (Z)-but-2-enedioate C6 H8 O4 499±1 12 450 435 435 453
phenylsilane C6 H8 Si 355 349 349 355

198
phenylhydrazine C6 H8 N2 351±1 12 344 337 337 343
cyclohexa-1,4-diene C6 H8 299±19 12 306 301 301 305 305
cyclohexa-1,3-diene C6 H8 303 12 303 298 298 303 303
(3E)-hexa-1,3,5-triene C6 H8 327 323 323 327 327 327
hexa-1,3,5-triene C6 H8 333 329 329 332 332
1-methylcyclopenta-1,3-diene C6 H8 318±1 12 313 308 308 313
(3Z)-1,3,5-hexatriene C6 H8 333 330 330 333 333
2,3-dimethylthiophene C6 H8 S 353±1 12 348 338 338 347 347
benzene-1,4-diamine C6 H8 N2 350±1 12 342 337 337 340 341 341
1-fluorocyclohexene C6 H9 F 328 322 322 328

S0 (J/mol K)
2-(2-methyl-5-nitro-1H-imidazol-1- C6 H9 N3 O3 437
yl)ethanol
4-methyl-5-thiazoleethanol C6 H9 NOS 401 401
1,1-difluorocyclohexane C6 H10 F2 345 338 338 345
hex-1-yne C6 H10 369 12 353 345 345 353
3,3-dimethylbut-1-yne C6 H10 336 12 342 333 333 344
(3R)-3-methylcyclopentan-1-one C6 H10 O 342 335 335 343
cyclohexanone C6 H10 O 334±1 12 333 327 327 333

199
cyclohexene C6 H10 311±1 12 309 304 304 309
diethyl oxalate C6 H10 O4 528±1 12 464 445 445 460
(2S)-2-amino-3-(3H-imidazol-1-ium-4- C6 H10 N3 O2 + 406 400 400 405
yl)propanoic acid
4-methylpent-3-en-2-one C6 H10 O 398±1 12 384 380 380 381
1-propylimidazole C6 H10 N2 364 364
ethyl 3-oxobutanoate C6 H10 O3 443 9 437 427 427 435
piperidine-1-carbonitrile C6 H10 N2 352 345 345 353
2-acetyloxyethyl acetate C6 H10 O4 507±1 12 447 432 432 443
5-ethyl-1-methyl-pyrazole C6 H10 N2 336 329 329 335
hexa-1,5-diene C6 H10 373±1 12 317 311 311 317 317 317

S0 (J/mol K)
4-methylpenta-1,3-diene C6 H10 374±8 12 349 344 344 348 348
(3E)-2-methylpenta-1,3-diene C6 H10 365±12 12 345 339 339 344 344
1-methylcyclopentene C6 H10 326 12 322 317 317 322
3-methylcyclopentene C6 H10 331±1 12 319 314 314 319
4-methylcyclopentene C6 H10 329 12 318 313 313 319 319
1,2-hexadiene C6 H10 371±2 12 353 346 346 352
(3Z)-1,3-hexadiene C6 H10 379±8 12 346 346
(3E)-1,3-hexadiene C6 H10 367±12 12 348 343 343 348 348

200
(4Z)-hexa-1,4-diene C6 H10 379±8 12 358 353 353 357
(4E)-hexa-1,4-diene C6 H10 374±5 12 351 345 345 350
2,3-hexadiene C6 H10 368±8 12 358 351 351 357
(2E,4E)-hexa-2,4-diene C6 H10 361±7 12 350 345 345 349 349
(2Z,4E)-hexa-2,4-diene C6 H10 357±1 12 331 326 326 330 330 330
(2Z,4Z)-hexa-2,4-diene C6 H10 357±8 12 331 327 327 330
3-methylpenta-1,2-diene C6 H10 366±8 12 355 348 348 354
4-methyl-1,2-pentadiene C6 H10 359±8 12 350 343 343 350 350 350
(3Z)-3-methylpenta-1,3-diene C6 H10 372±4 12 353 347 347 351
(3Z)-2-methylpenta-1,3-diene C6 H10 374±8 12 347 344 344 345
(3E)-3-methylpenta-1,3-diene C6 H10 374±8 12 353 347 347 351

S0 (J/mol K)
2-methyl-2,3-pentadiene C6 H10 364±8 12 357 350 350 356
3-methylidenepent-1-ene C6 H10 376±8 12 340 340 346
2,3-dimethylbuta-1,3-diene C6 H10 348±10 12 344 338 338 343
hex-2-yne C6 H10 373 12 348 340 340 347 347 347
hex-3-yne C6 H10 366 12 379 334 334 342 341 341
3-methyl-1-pentyne C6 H10 364 12 349 341 341 350 349

201
4-methyl-1-pentyne C6 H10 357 12 347 339 339 347
4-methylpent-2-yne C6 H10 361 12 372 366 366 372
(2R)-2-hydroxypropyl acrylate C6 H10 O3 498 9 425 417 417 425
(E)-2-methylpent-2-enal C6 H10 O 409 9 377 370 370 376
propyl prop-2-enoate C6 H10 O2 446±1 12 402 395 395 401
1,2,3-trimethylimidazol-1-ium C6 H11 N2 + 399 390 390 402
1-ethyl-3-methylimidazolium C6 H11 N2 + 355 347 347 355
4-methylpentanenitrile C6 H11 N 392 12 376 368 368 376
azepan-2-one C6 H11 NO 363±1 12 354 349 349 355
chlorocyclohexane C6 H11 Cl 342 336 336 342
fluorocyclohexane C6 H11 F 331 324 324 331

S0 (J/mol K)
ethyl 2-chlorobutanoate C6 H11 ClO2 442 430 430 443
hexanenitrile C6 H11 N 405 12 380 373 373 380
nitrocyclohexane C6 H11 NO2 384 377 377 387
N-prop-2-enylprop-2-en-1-amine C6 H11 N 417 9 374 367 367 374
hexan-2-one C6 H12 O 418±1 12 401 395 395 401
1-ethenoxybutane C6 H12 O 428±1 12 382 374 374 382

202
cyclohexane C6 H12 297 12 297 293 293 298
4-hydroxy-4-methylpentan-2-one C6 H12 O2 438±1 12 403 395 395 404
ethyl butanoate C6 H12 O2 442±1 12 421 405 405 421
hexanoic acid C6 H12 O2 449±11 12 414 403 403 414
2-methylpropyl acetate C6 H12 O2 443±3 12 412 402 402 410
tert-butyl acetate C6 H12 O2 407±1 12 382 374 374 383
2,4,6-trimethyl-1,3,5-trioxane C6 H12 O3 338 9 390 380 380 391
pentyl formate C6 H12 O2 448±1 12 414 402 402 413
[(2S)-butan-2-yl] acetate C6 H12 O2 440±1 12 415 400 400 414
cyclohexanol C6 H12 O 340±18 12 336 330 330 337
4-(dimethylamino)butyronitrile C6 H12 N2 405 397 397 405

S0 (J/mol K)
hex-1-ene C6 H12 385±2 12 346 340 340 346
3-methyloxane C6 H12 O 338 331 331 338
1,3-dimethyl-1,3-diazinan-2-one C6 H12 N2 O 397 391 391 396
3,3-dimethylbutan-2-one C6 H12 O 394±12 12 379 369 369 379
butyl acetate C6 H12 O2 443±1 12 403 392 392 403
methyl pentanoate C6 H12 O2 422 406 406 421
(2S,5R)-2,5-dimethyltetrahydrofuran C6 H12 O 246±5 12 361 359
4-methylpentan-2-one C6 H12 O 413±1 12 385 385 388

203
cyclohexanethiol C6 H12 S 353 345 345 352
2-ethoxyethyl acetate C6 H12 O3 493±1 12 447 436 436 445
(E)-hex-2-ene C6 H12 382±2 12 362 356 356 362
methylcyclopentane C6 H12 340 12 339 332 332 341
1-ethyl-1-methylcyclopropane C6 H12 376±8 12 341 334 334 341
(1S,2R)-1-ethyl-2-methylcyclopropane C6 H12 377±8 12 345 338 338 345
(1R,2S)-1-ethyl-2-methylcyclopropane C6 H12 364±8 12 345 339 339 345
1,1,2-trimethylcyclopropane C6 H12 229±5 12 342 335 335 342
1-cyclopropylpropane C6 H12 385±8 12 345 339 339 345
isopropylcyclopropane C6 H12 378±8 12 341 334 334 341
(1R,2S)-1,2-dimethylcyclobutane C6 H12 382±8 12 333 326 326 333

S0 (J/mol K)
(1R,2R)-1,2-dimethylcyclobutane C6 H12 382±8 12 335 329 329 335
cis-1,3-dimethylcyclobutane C6 H12 313±7 12 335 329 329 335
trans-13-dimethylcyclobutane C6 H12 313±7 12 335 328 328 335
ethylcyclobutane C6 H12 342±7 12 337 330 330 337
(Z)-hex-2-ene C6 H12 386±1 12 363 358 358 362
(Z)-hex-3-ene C6 H12 378±2 12 363 357 357 361
(E)-hex-3-ene C6 H12 376±1 12 359 353 353 359
2-methylpent-1-en C6 H12 378±6 12 358 351 351 358

204
3-methylpent-1-ene C6 H12 377 12 353 346 346 353
4-methylpent-1-ene C6 H12 368 12 355 348 348 355
(Z)-4-methylpent-2-ene C6 H12 373 12 362 356 356 362
(E)-4-methylpent-2-ene C6 H12 370±4 12 359 352 352 359
2-methylpent-2-en C6 H12 372±11 12 364 359 359 363
(Z)-3-methylpent-2-ene C6 H12 379±1 12 364 357 357 364
(E)-3-methylpent-2-ene C6 H12 382 12 367 361 361 366
2,3-dimethylbut-1-ene C6 H12 373 12 356 350 350 355
2-ethylbut-1-ene C6 H12 377 12 357 349 349 356

S0 (J/mol K)
2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane- C6 H12 O6 427 427
2,3,4,5-tetrol
(3R,4S,5R,6R)-6-(hydroxymethyl)oxane- C6 H12 O6 446 446
2,3,4,5-tetrol
(3S,4S,5S,6R)-6-(hydroxymethyl)oxane- C6 H12 O6 439 439
2,3,4,5-tetrol
(3S,4R,5S,6S)-6-Methyltetrahydro-2H- C6 H12 O5 411
pyran-2,3,4,5-tetraol
205
propyl propanoate C6 H12 O2 442±1 12 404 404 412
cyclohexanamine C6 H13 N 351±1 12 338 331 331 338
(2S,3S)-2-amino-3-methyl-pentanoic acid C6 H13 NO2 417 410 410 416
(2S)-2-amino-4-methylpentanoic acid C6 H13 NO2 419 408 408 418
N,N-diethylacetamide C6 H13 NO 407 394 394 406
1-bromohexane C6 H13 Br 441±9 12 415 406 406 414
3-fluorohexane C6 H13 F 412±9 12 387 379 379 386
1-fluorohexane C6 H13 F 424 12 393 384 384 392
1-methylpiperidine C6 H13 N 337 331 331 338
N-butylacetamide C6 H13 NO 430 419 419 436
1-diethoxyphosphorylethanone C6 H13 O4 P 524 510 526

S0 (J/mol K)
1-diethoxyphosphorylethene C6 H13 O3 P 492 482 482 493
4-ethylmorpholine C6 H13 NO 294 9 365 357 357 365
1,1-dimethylpyrrolidin-1-ium C6 H14 N+ 348 339 339 348
(4S)-2-methylpentane-2,4-diol C6 H14 O2 409 9 402 392 392 403
3-methylpentan-1-ol C6 H14 O 425±17 12 395 387 387 396
(2S)-2-amino-5- C6 H14 N4 O2 496 483 483 497
(diaminomethylideneamino)pentanoic
acid
206
1-ethoxybutane C6 H14 O 429±1 12 400 391 391 399
2-(2-ethoxyethoxy)ethanol C6 H14 O3 518±1 12 460 446 446 460
1-methoxy-2-(2-methoxyethoxy)ethane C6 H14 O3 503±1 12 460 447 447 459
2-propan-2-yloxypropane C6 H14 O 399±1 12 384 375 375 385
2-butoxyethanol C6 H14 O2 479±2 12 428 417 417 427
hexane C6 H14 389 12 371 363 363 370
(2S)-2,6-diaminohexanoic acid C6 H14 N2 O2 530±1 12 455 444 444 455
1-propoxypropane C6 H14 O 423±1 12 400 391 391 399
hexan-1-ol C6 H14 O 440 12 399 390 390 399
2-ethoxy-2-methylpropane C6 H14 O 402±6 12 397 358 358 394
2-methoxy-2-methyl-butane C6 H14 O 408 12 384 376 376 385

S0 (J/mol K)
2-propan-2-ylsulfanylpropane C6 H14 S 416±1 12 411 402 402 412
2-[2-(2-hydroxyethoxy)ethoxy]ethanol C6 H14 O4 558±2 12 488 472 472 484
hexane-1,6-dithiol C6 H14 S2 461 447 447 458
hexane-1-thiol C6 H14 S 455 12 416 405 405 415
hexane-2-thiol C6 H14 S 445 12 409 399 399 408
(2S)-hexane-2-thiol C6 H14 S 410 400 400 409
(2R)-hexane-2-thiol C6 H14 S 410 400 400 409
3-methylpentane C6 H14 383 12 363 355 355 363

207
2-methylpentane C6 H14 381 12 366 359 359 366
2,2-dimethylbutane C6 H14 358 12 356 349 349 358
2,3-dimethylbutane C6 H14 366 12 360 354 354 361
2-ethylbutan-1-ol C6 H14 O 436±14 12 386 386
hexan-3-ol C6 H14 O 420±17 12 392 383 383 392
1-methoxypentane C6 H14 O 431±1 12 399 391 391 398
1-methylsulfanylpentane C6 H14 S 451 12 420 409 409 419
2-methylpentane-1,3-diol C6 H14 O2 465 12 411 402 402 412
1-propylsulfanylpropane C6 H14 S 450±2 12 421 410 410 420
N-propan-2-ylpropan-2-amine C6 H15 N 412 9 381 371 371 381
N-propylpropan-1-amine C6 H15 N 430 12 400 391 391

S0 (J/mol K)
lysine+ C6 H15 N2 O2 + 443 428 428 439
2,2’,2”-nitrilotriethanol C6 H15 NO3 538±1 12 462 462
N,N-diethylethanamine C6 H15 N 405±1 12 383 383
triethyl phosphate C6 H15 O4 P 512 503 503 513
1-[ethoxy(ethyl)phosphoryl]oxyethane C6 H15 O3 P 504 490 490 504
N,N-dimethylbutan-1-amine C6 H15 N 423±14 12 386 386
trimethyl(propyl)azanium C6 H16 N+ 385 376 376 386
N-[bis(dimethylamino)phosphoryl]-N- C6 H18 N3 OP 512 496 496 511

208
methylmethanamine
N-[bis(dimethylamino)phosphinothioyl]-N- C6 H18 N3 PS 522 504 504 524
methylmethanamine
1,2,3,4,5-pentafluoro-6-methylbenzene C7 H3 F5 426 413 413 427
benzonitrile C7 H5 N 321 12 323 317 317 323
isocyanobenzene C7 H5 N 330 324 324 330 330
trichloromethylbenzene C7 H5 Cl3 401±1 12 412 398 398 411
trifluoromethylbenzene C7 H5 F3 373 12 382 376 376 378
benzoyl chloride C7 H5 ClO 370±2 12 365 358 358 365
benzoyl bromide C7 H5 BrO 378 370 371 378
1,3-benzothiazole C7 H5 NS 336 329 329 336

S0 (J/mol K)
2,4-dichloro-1-methylbenzene C7 H6 Cl2 379 12 381 371 371 380
1,2-dichloro-4-methylbenzene C7 H6 Cl2 383±8 12 398 386 386 401
benzaldehyde C7 H6 O 336 12 333 327 327 333 333
dichloromethylbenzene C7 H6 Cl2 386 12 385 376 376 384
2-hydroxybenzaldehyde C7 H6 O2 388 12 344 340 340 344
1,4-dibromo-2-methylbenzene C7 H6 Br2 393 383 385 392
2,4-difluoro-1-methylbenzene C7 H6 F2 363 353 353 362
1-chloro-2-methyl-benzene C7 H7 Cl 348 12 350 343 343 350

209
1-chloro-4-methylbenzene C7 H7 Cl 342 12 341 334 334 367
1-fluoro-2-methyl-benzene C7 H7 F 339 12 344 336 336 343
1-chloro-3-methylbenzene C7 H7 Cl 338±7 12 365 334 334 365
1-fluoro-3-methylbenzene C7 H7 F 339 12 364 353 353 329
1-fluoro-4-methylbenzene C7 H7 F 339 12 356 323 323 356
chloromethylbenzene C7 H7 Cl 361±1 12 356 351 351 357
1-bromo-4-methyl-benzene C7 H7 Br 364 12 353 345 346 352
1-methyl-4-nitrobenzene C7 H7 NO2 382±1 12 371 362 362 369
benzamide C7 H7 NO 364 9 354 351 351 357

S0 (J/mol K)
(4-chlorophenyl)methanethiol C7 H7 ClS 395 386 386 395
1-(3-pyridinyl)ethanone C7 H7 NO 365 357 357 364
bicyclo[2.2.1]hepta-2,5-diene C7 H8 299 294 294 299
2-methylphenol C7 H8 O 351±2 12 346 339 339 344
3-methylphenol C7 H8 O 356 12 366 351 351 359
4-methylphenol C7 H8 O 351 12 363 350 350 369
methoxybenzene C7 H8 O 361 12 343 337 337 342
toluene C7 H8 321 12 310 305 305 337

210
2-methoxyphenol C7 H8 O2 399 12 371 363 363 370
phenylmethanol C7 H8 O 369±4 12 332 325 325 353
cyclohepta-1,3,5-triene C7 H8 316 12 315 311 311 315
methylsulfanylbenzene C7 H8 S 428 9 365 362 362 365
phenylmethanethiol C7 H8 S 361 9 365 358 358 365
4-methoxybenzenethiol C7 H8 OS 375 367 367 374
3-methylbenzenethiol C7 H8 S 389 377 384
2-methylaniline C7 H9 N 350±6 11 346 339 339 345
3-methylaniline C7 H9 N 352±1 11 360 359 359 361
4-methylaniline C7 H9 N 347 11 365 368 332 364
N-methylaniline C7 H9 N 341±1 12 348 341 341 348

S0 (J/mol K)
2,4-dimethylpyridine C7 H9 N 361 12 330 324 324 330
phenylmethanamine C7 H9 N 359±1 12 350 344 344 351
3-ethylpyridine C7 H9 N 364 12 354 348 348 355
cyclohepta-1,3-diene C7 H10 335 331 331 334
1-methyl-1-phenylhydrazine C7 H10 N2 374 367 367 374
dicyclopropylmethanone C7 H10 O 370 363 363 370

211
bicyclo[2.2.1]hept-2-ene C7 H10 314±1 12 306 300 300 306
cyclohex-3-ene-1-carbaldehyde C7 H10 O 367 9 354 354
2,3,5-trimethylthiophene C7 H10 S 370±10 12 370 359 359 369
methylidenecyclohexane C7 H12 333 327 327 333
hept-1-yne C7 H12 408 12 385 375 375 385
1-(5-methyl-1,3-dioxan-5-yl)ethanone C7 H12 O3 410 397 397 410
diethyl propanedioate C7 H12 O4 554 12 496 474 474 496
1-ethylcyclopent-1-ene C7 H12 356±8 12 353 347 347 353
1,2-dimethylcyclopent-1-ene C7 H12 351 12 355 349 349 355

S0 (J/mol K)
(3R,4R)-3,4-dimethylcyclopent-1-ene C7 H12 361 12 343 336 336 344
(3R,4S)-3,4-dimethylcyclopent-1-ene C7 H12 363 12 349 340 340 349
(3R,5S)-3,5-dimethylcyclopent-1-ene C7 H12 354 12 348 341 341 348
(3R,5R)-3,5-dimethylcyclopent-1-ene C7 H12 354 12 349 341 341 349

212
4,4-dimethylcyclopent-1-ene C7 H12 395±8 12 342 334 334 342
hept-2-yne C7 H12 412±9 12 379 370 370 379
hept-3-yne C7 H12 412±9 12 373 364 364 373
3-methylhex-1-yne C7 H12 402 12 379 370 370 380
4-methylhex-1-yne C7 H12 403 12 379 370 370 380
5-methylhex-1-yne C7 H12 396 12 379 369 369 379
4-methylhex-2-yne C7 H12 409 12 404 397 397 405
5-methylhex-2-yne C7 H12 401 12 404 396 396 402
3-ethylpent-1-yne C7 H12 398 12 381 371 371 381
3,3-dimethylpent-1-yne C7 H12 384 12 372 361 361 373

S0 (J/mol K)
4,4-dimethylpent-2-yne C7 H12 380 12 396 388 388
cycloheptene C7 H12 332 9 335 328 328 335
2-methylhex-3-yne C7 H12 408 12 402 397 397 403
bicyclo[2.2.1]heptane C7 H12 311 9 314 309 309 314
2-methylpropyl prop-2-enoate C7 H12 O2 475±1 12 420 420 428
ethenyl 2,2-dimethylpropanoate C7 H12 O2 443 9 420 412 412 421
1-(2-methoxyethyl)-3-methyl-imidazol-3- C7 H13 N2 O+ 441 428 428 441

213
ium
1-propyl-3-methylimidazolium C7 H13 N2 + 411 400 400 411
2,4-dimethylpentan-3-one C7 H14 O 441±20 12 406 396 396 406
heptan-2-one C7 H14 O 453±7 12 433 425 425 433
heptan-3-one C7 H14 O 454±6 12 430 418 418 429
(1R,3S)-3-methylcyclohexan-1-ol C7 H14 O 389±5 12 361 353 353 362
(1S,3R)-3-methylcyclohexan-1-ol C7 H14 O 389±5 12 364 355 355 364
pentyl acetate C7 H14 O2 482±1 12 435 423 423 435
hept-1-ene C7 H14 425 12 378 370 370 378
cycloheptane C7 H14 343±1 12 326 321 321 326
methyl hexanoate C7 H14 O2 483±10 12 454 436 436 453

S0 (J/mol K)
heptan-4-one C7 H14 O 450±2 12 430 418 418 442
di(propan-2-yl)cyanamide C7 H14 N2 445 414 414 441
methylcyclohexane C7 H14 343±1 12 341 334 334 341
heptanoic acid C7 H14 O2 475±8 12 445 433 433 444
3-methyl-1-butyl acetate C7 H14 O2 476±1 12 452 434 434 451
ethylcyclopentane C7 H14 378 12 362 354 354 363
1,1-dimethylcyclopentane C7 H14 359±1 12 353 344 344 354
(1R,2S)-1,2-dimethylcyclopentane C7 H14 366 12 355 347 347 356

214
(1R,2R)-1,2-dimethylcyclopentane C7 H14 367 12 363 355 355 364
(1R,3S)-1,3-dimethylcyclopentane C7 H14 367 12 362 355 355 362
(1R,3R)-1,3-dimethylcyclopentane C7 H14 367±1 12 363 358 358 362
(2Z)-hept-2-ene C7 H14 423 12 398 391 391 397
(2E)-hept-2-ene C7 H14 415±14 12 394 387 387 394
(3Z)-hept-3-ene C7 H14 423±2 12 398 390 390 398
(3E)-hept-3-ene C7 H14 415±15 12 394 386 386 394
2-methylhex-1-ene C7 H14 410±13 12 389 380 380 389
3-methylhex-1-ene C7 H14 415±9 12 387 378 378 387
4-methylhex-1-ene C7 H14 417±6 12 388 380 380 388
5-methylhex-1-ene C7 H14 411±5 12 387 378 378 386

S0 (J/mol K)
2-methylhex-2-ene C7 H14 400±8 12 396 388 388 395
(2Z)-3-methylhex-2-ene C7 H14 405±9 12 394 387 387 393
(2E)-3-methylhex-2-ene C7 H14 404±9 12 395 387 387 394

215
2-ethylpent-1-ene C7 H14 417±4 12 386 377 377 386
3-ethylpent-1-ene C7 H14 409±8 12 389 380 380 389
2,3-dimethylpent-1-ene C7 H14 394±8 12 385 376 376 385
3-ethylpent-2-ene C7 H14 408±9 12 393 385 385 392

S0 (J/mol K)
(2Z)-3,4-dimethylpent-2-ene C7 H14 409±9 12 402 384 384 402
(2Z)-4,4-dimethylpent-2-ene C7 H14 254±6 12 380 372 372 381
(2E)-4,4-dimethylpent-2-ene C7 H14 347±7 12 379 357 357 379
2-methyl-3-methylidenepentane C7 H14 398±8 12 383 373 373 382
2,3,3-trimethylbut-1-ene C7 H14 378±3 12 381 367 367 382
(2E)-3,4-dimethylpent-2-ene C7 H14 403±7 12 402 384 384 402

216
1-bromoheptane C7 H15 Br 492±7 12 448 437 437 447
1-fluoroheptane C7 H15 F 464 12 425 415 415 424
N-methylcyclohexylamine C7 H15 N 378±1 12 371 363 363 371
(2R)-heptan-2-ol C7 H16 O 465±13 12 425 414 414 425
(3R)-heptan-3-ol C7 H16 O 471±1 12 424 414 414 424
heptane C7 H16 428 12 402 394 394 402
heptan-1-ol C7 H16 O 479±1 12 431 420 420 431
3-ethylpentan-3-ol C7 H16 O 441±9 12 414 400 400 416
2,4-dimethylpentan-3-ol C7 H16 O 451±10 12 413 401 401 414
heptane-1-thiol C7 H16 S 494 12 448 436 436 447
2-acetyloxyethyl(trimethyl)azanium C7 H16 NO2 + 473 451

S0 (J/mol K)
3-methylhexane C7 H16 426 12 399 391 391 399
3,3-dimethylpentane C7 H16 391±11 12 387 379 379 389
2-methylhexane C7 H16 420±1 12 398 389 389 398
2,2-dimethylpentane C7 H16 393±1 12 388 380 380 389
2,2,3-trimethylbutane C7 H16 384±1 12 386 384 384 389
2,3-dimethylpentane C7 H16 415 12 387 377 377 386
2,4-dimethylpentane C7 H16 397 12 391 381 381 392
3-ethylpentane C7 H16 412±1 12 393 385 385 393

217
(3S)-3-methylhexane C7 H16 407±9 12 399 391 391 399
dimethyl(pentyl)azanium C7 H18 N+ 417 407 407 418
2,5-dicarboxy-1,4-benzoquinon-diate C8 H2 O6 429 416 427
2,5-dicarboxy-1,4-benzoquinone C8 H4 O6 449 442 442 447
quinoxaline C8 H6 N2 339 332 332 339
ethynylbenzene C8 H6 323 12 333 325 325 334
1-[(Z)-[(5-nitrofuran-2- C8 H6 N4 O5 504
yl)methylidene]amino]imidazolidine-2,4-
dione
1-benzoselenophene C8 H6 Se 352 343 345 351
2-phenylacetonitrile C8 H7 N 376 369 369 343

S0 (J/mol K)
4-methylbenzonitrile C8 H7 N 350 343 343 350
1-(4-chlorophenyl)ethanone C8 H7 ClO 396 387 387 395
indole C8 H7 N 328 12 331 325 325 331
1H-arsindole C8 H7 As 358 349 350 358
1-phenylethanone C8 H8 O 385±1 12 366 358 358 365
phenyl acetate C8 H8 O2 430 9 402 398 398 400
methyl benzoate C8 H8 O2 415±1 12 389 379 379 389
methyl 2-hydroxybenzoate C8 H8 O3 456 12 418 380 380 417

218
ethenylbenzene C8 H8 345 12 348 337 337 346
cyclooctatetraene C8 H8 327±1 12 336 327 327 336
4-methoxybenzaldehyde C8 H8 O2 386 378 385
2-hydroxy-1-phenylethanone C8 H8 O2 394 384 384 391
1,3-dihydro-2-benzofuran C8 H8 O 183 9 349 348 348 349
3-methylbenzaldehyde C8 H8 O 395 9 369 369 377
N-methyl-N-phenyl-formamide C8 H9 NO 389 387 387 387
2,3-dihydro-1H-indole C8 H9 N 340 333 333 340
1-chloro-2,3-dimethylbenzene C8 H9 Cl 385 9 375 366 366 377
4-chloro-1,2-dimethylbenzene C8 H9 Cl 385 9 361 353 353 361
1,2-dimethoxybenzene C8 H10 O2 401 392 392 400

S0 (J/mol K)
2,4-dimethylphenol C8 H10 O 396±3 12 368 388 388 366
2,5-dimethylphenol C8 H10 O 394±2 12 368 410 411 391
2,6-dimethylphenol C8 H10 O 390 12 379 370 370 377
1,3,7-trimethylpurine-2,6-dione C8 H10 N4 O2 467 456 456 458
ethylbenzene C8 H10 361 12 361 357 357 359
1,2-dimethylbenzene C8 H10 354 12 341 333 333 341

219
1,3-dimethylbenzene C8 H10 359±1 12 332 375 375 361
1,4-dimethylbenzene C8 H10 352 12 389 374 374 389
1-phenylethanol C8 H10 O 403 9 376 368 368 377
2-ethylphenol C8 H10 O 393±1 12 374 366 366 372
ethoxybenzene C8 H10 O 402±1 12 374 367 367 374
2-phenylethanol C8 H10 O 405±1 12 383 374 374 384
(3E,5E)-octa-1,3,5,7-tetraene C8 H10 383 378 378 382
4-ethylphenol C8 H10 O 391 12 372 372 380
2,3-dimethylphenol C8 H10 O 389±3 12 374 374 394
1-methoxy-2-methylbenzene C8 H10 O 367 367 375
1-methoxy-3-methylbenzene C8 H10 O 364 357 357 364

S0 (J/mol K)
1-methoxy-4-methylbenzene C8 H10 O 387 377 377 387
2,4-dimethylaniline C8 H11 N 394 9 368 383 383 393
N,N-dimethylaniline C8 H11 N 366±1 12 380 372 372 382
N-ethylaniline C8 H11 N 352 9 379 371 371 379
2,4,6-trimethylpyridine C8 H11 N 390±6 12 391 379 379 391
N-methyl-1-phenylmethanamine C8 H11 N 382 374 374 382

220
2-ethylaniline C8 H11 N 396±9 12 373 365 372
1-ethyl-1-phenylhydrazine C8 H12 N2 410 397 397 409
(1E,5Z)-cycloocta-1,5-diene C8 H12 345 337 337 345
2-chloro-N,N-di(prop-2-enyl)acetamide C8 H12 ClNO 478 465 465 482
(1Z,5Z)-cycloocta-1,5-diene C8 H12 351 12 351 344 344 351
(1Z,4Z)-cycloocta-1,4-diene C8 H12 348 341 341 349
4-ethenylcyclohex-1-ene C8 H12 378 12 359 351 351 359
(1Z,3Z)-cycloocta-1,3-diene C8 H12 347 347
1-propylcyclopent-1-ene C8 H14 383 375 375 384
1,2,3-trimethylcyclopent-1-ene C8 H14 382 374 374 382
1,5,5-trimethylcyclopent-1-ene C8 H14 373 364 364 374

S0 (J/mol K)
oct-1-yne C8 H14 448 12 412 399 399 414
oct-3-yne C8 H14 439±9 12 438 431 431 439
oct-4-yne C8 H14 442±9 12 443 438 438 406
3-ethyl-3-methylpent-1-yne C8 H14 442±9 12 401 388 388 401
cyclooctene C8 H14 351 9 355 348 348 355
1-butyl-3-methylimidazol-3-ium C8 H15 N2 + 443 431 431 443
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6- C8 H15 NO6 508
(hydroxymethyl)oxan-3-yl]acetamide
221
N-[(2R,3S,4S,5S)-4,5,6-trihydroxy-2- C8 H15 NO5 490 490
methyloxan-3-yl]acetamide
octan-2-one C8 H16 O 497±1 12 465 456 456 465
octanoic acid C8 H16 O2 521±1 12 478 464 464 478
4-methylpentan-2-yl acetate C8 H16 O2 522±11 12 480 461 461 478
hexan-2-yl acetate C8 H16 O2 480 461 461 478
2,2,5,5-tetramethyltetrahydrofuran C8 H16 O 403 390 390 405
cyclooctane C8 H16 367±1 12 376 371 371 378
2-methylpropyl 2-methylpropanoate C8 H16 O2 511±1 12 464 453 453 464
2-(2-ethoxyethoxy)ethyl acetate C8 H16 O4 612±1 12 542 540
propylcyclopentane C8 H16 416±3 12 395 384 384 395

S0 (J/mol K)
1-ethyl-1-methylcyclopentane C8 H16 401±1 12 383 374 374 384
(1S,2R)-1-ethyl-2-methylcyclopentane C8 H16 375±8 12 385 375 375 385
(1R,2R)-1-ethyl-2-methylcyclopentane C8 H16 375±8 12 383 374 374 383
(1S,3R)-1-ethyl-3-methylcyclopentane C8 H16 375±8 12 392 382 382 392
(1S,3S)-1-ethyl-3-methylcyclopentane C8 H16 375±8 12 392 384 384 392
1,1,2-trimethylcyclopentane C8 H16 387 9 379 369 369 380
1,1,3-trimethylcyclopentane C8 H16 387 9 383 372 372 386
(1R,2R,3S)-1,2,3-trimethylcyclopentane C8 H16 332±7 12 377 367 367 377

222
(1R,3R)-1,2,3-trimethylcyclopentane C8 H16 390 9 385 374 374 385
(1R,2S,3S)-1,2,3-trimethylcyclopentane C8 H16 332±7 12 390 381 381 391
(1R,2S,4R)-1,2,4-trimethylcyclopentane C8 H16 332±7 12 383 373 373 383
(1S,2R)-1,2,4-trimethylcyclopentane C8 H16 390 9 383 373 373 383
(1S,2S)-1,2,4-trimethylcyclopentane C8 H16 332±7 12 391 384 384 392
1-ethyl-3-methylcyclopentane C8 H16 363±8 12 392 385 385 392
ethylcyclohexane C8 H16 383 12 372 364 364 372
1,1-dimethylcyclohexane C8 H16 365 12 363 354 354 364
(1R,2S)-1,2-dimethylcyclohexane C8 H16 374±1 12 366 358 358 366
(1S,2S)-1,2-dimethylcyclohexane C8 H16 371 12 367 358 358 367
(1R,3S)-1,3-dimethylcyclohexane C8 H16 371±1 12 369 361 361 370

S0 (J/mol K)
(1S,3S)-1,3-dimethylcyclohexane C8 H16 376 12 368 359 359 368
(1S,4S)-1,4-dimethylcyclohexane C8 H16 371±1 12 368 360 360 369
(1R,4R)-1,4-dimethylcyclohexane C8 H16 366±1 12 367 358 358 367
oct-1-ene C8 H16 464±1 12 424 413 413 423
(2Z)-oct-2-ene C8 H16 464±3 12 430 420 420 427
(2E)-oct-2-ene C8 H16 457±11 12 426 416 416 424
(3Z)-oct-3-ene C8 H16 473±13 12 427 419 419 426
(3E)-oct-3-ene C8 H16 465±1 12 425 415 415 425

223
(4Z)-oct-4-ene C8 H16 462±6 12 428 421 421 428
(4E)-oct-4-ene C8 H16 454±8 12 425 417 417 425
2-methylhept-1-ene C8 H16 458±1 12 424 413 413 423
(4R)-4-methylhept-1-ene C8 H16 441±14 12 417 407 407 416
(2Z)-3-methylhept-2-ene C8 H16 443±9 12 428 417 417 427
(2E)-3-methylhept-2-ene C8 H16 443±9 12 431 423 423 430

S0 (J/mol K)

224
3-methylideneheptane C8 H16 459 12 419 410 410 419
3-ethylhex-1-ene C8 H16 440±17 12 417 406 406 416
4-ethylhex-1-ene C8 H16 458±10 12 417 406 406 417
2,3-dimethylhex-1-ene C8 H16 451±2 12 414 403 403 414

S0 (J/mol K)
3,5-dimethyl-1-hexene C8 H16 433±9 12 410 399 399 410

225
(2Z)-3-ethylhex-2-ene C8 H16 447±9 12 424 414 414 424
(2E)-3-ethylhex-2-ene C8 H16 447±9 12 425 414 414 424
(2Z)-4-ethylhex-2-ene C8 H16 440±9 12 421 412 412 420
(2E)-4-ethylhex-2-ene C8 H16 440±9 12 420 410 410 420
(2Z)-3,4-dimethylhex-2-ene C8 H16 436±9 12 420 413 413 421
(2E)-3,4-dimethylhex-2-ene C8 H16 436±9 12 424 417 417 425

S0 (J/mol K)
(2E)-4,4-dimethylhex-2-ene C8 H16 405 12 409 400 400 410
(2E)-4,5-dimethylhex-2-ene C8 H16 435±13 12 405 405 416
3-ethyl-3-hexene C8 H16 447±9 12 425 415 415 424

226
4-methyleneheptane C8 H16 459±10 12 423 411 411 428
2-methyl-3-methylenehexane C8 H16 449±9 12 414 403 403 413
3-methyl-4-methylidenehexane C8 H16 447±9 12 412 402 402 412
2-methyl-4-methylidenehexane C8 H16 432±9 12 418 405 405 419

S0 (J/mol K)
3-ethyl-2-methylpent-1-ene C8 H16 441±9 12 416 408 408 415
2,3,3-trimethylpent-1-ene C8 H16 423±9 12 405 394 394 405
2,4,4-trimethylpent-1-ene C8 H16 406 12 402 392 392 402

227
(2Z)-3-ethyl-4-methylpent-2-ene C8 H16 464±10 12 420 408 408 419
(2E)-3-ethyl-4-methylpent-2-ene C8 H16 467±10 12 417 407 407 417
2,4,4-trimethylpent-2-ene C8 H16 409 12 409 399 399 409
(2Z)-3,4,4-trimethylpent-2-ene C8 H16 472±10 12 409 374 374 410
(2E)-3,4,4-trimethylpent-2-ene C8 H16 412 12 411 402 402 410
2,4-dimethyl-3-methylidenepentane C8 H16 440±9 12 412 400 400 413
2-ethyl-3,3-dimethylbut-1-ene C8 H16 420±9 12 400 390 390 400
1-chlorooctane C8 H17 Cl 455 12 468 456 456 467

S0 (J/mol K)
1-bromooctane C8 H17 Br 519±11 12 479 467 467 478
1-fluorooctane C8 H17 F 503 12 457 445 445 456
N,N-dimethylcyclohexanamine C8 H17 N 395 386 386 395
N,N-diethylbutanamide C8 H17 NO 471 454 454 469
3-amino-5-morpholinomethyl-2- C8 H17 N3 O3 483
oxazolidinone
octan-1-ol C8 H18 O 519 12 462 450 450 461
(2R)-2-ethylhexan-1-ol C8 H18 O 498±1 12 455 445 445 454

228
(2R)-octan-2-ol C8 H18 O 505±17 12 457 445 445 457
octane C8 H18 467 12 435 424 424 434
3-methylheptane C8 H18 466±1 12 432 422 422 432
2,2,4-trimethylpentane C8 H18 423 12 412 401 401 412
1-butoxybutane C8 H18 O 502±1 12 465 452 452 463
2-methyl-2-[(2-methylpropan-2- C8 H18 O 427±3 12 426 411 411 426
yl)oxy]propane
2-tert-butyldisulfanyl-2-methylpropane C8 H18 S2 500 9 490 470 470 489
2-tert-butylsulfanyl-2-methylpropane C8 H18 S 530±2 12 444 427 427 444
1-butylsulfanylbutane C8 H18 S 527±1 12 486 471 471 484
1-ethoxy-2-(2-ethoxyethoxy)ethane C8 H18 O3 586±2 12 521 506 506 519

S0 (J/mol K)
1,2-bis(2-methoxyethoxy)ethane C8 H18 O4 622±1 12 555 537 537 554
1-(butylsulfinyl)butane C8 H18 OS 501 483 483 499
3-ethyl-3-methylpentane C8 H18 425±1 12 410 397 397 410
3-ethylhexane C8 H18 458 12 419 408 408 419
3-ethyl-2-methylpentane C8 H18 444 12 419 410 410 419
2,2-dimethylhexane C8 H18 433 12 418 402 402 421

229
2,3-dimethylhexane C8 H18 452±1 12 420 408 408 422
2,3,4-trimethylpentane C8 H18 428±1 12 411 399 399 411
2,2,3,3-tetramethylbutane C8 H18 390±1 12 383 383
N-butylbutan-1-amine C8 H19 N 505±4 12 464 452 452 463
dibutyl hydrogen phosphite C8 H19 O3 P 578 560 560 578

S0 (J/mol K)
tetraethylazanium C8 H20 N+ 433 419 419 433
N-(diethylsulfamoyl)-N-ethylethanamine C8 H20 N2 O2 S 554 526 548
tetraethoxysilane C8 H20 O4 Si 657 9 619
isoquinoline C9 H7 N 365±1 12 342 335 335 342
quinoline C9 H7 N 366 12 341 334 334 341
quinolin-8-ol C9 H7 NO 397±1 12 360 352 352 359
2-acetyloxybenzoic acid C9 H8 O4 453 441 441 450
(E)-3-phenylprop-2-enal C9 H8 O 388 387 387 387

230
(Z)-3-phenylprop-2-enal C9 H8 O 384 377 377 383
1H-indene C9 H8 335±2 12 333 326 326 333
2-methyl-1-benzothiophene C9 H8 S 499 9 375 365 365 374
2-methyl-1-benzofuran C9 H8 O 303±1 12 360 351 351
prop-1-en-2-ylbenzene C9 H10 372±1 12 370 364 364 369
1-phenylpropan-2-one C9 H10 O 409 401 401 408
1-phenylpropan-1-one C9 H10 O 397 388 388 396
ethyl benzoate C9 H10 O2 455±1 12 420 409 409 421
1-(4-methylphenyl)ethanone C9 H10 O 379 373 373 379
ethyl 2-hydroxybenzoate C9 H10 O3 432 422 422 432
2,3-dihydro-1H-indene C9 H10 348±1 12 343 336 336 343

S0 (J/mol K)
(1Z)-prop-1-en-1-ylbenzene C9 H10 384±1 12 372 365 365 371
prop-2-en-1-ylbenzene C9 H10 413 12 380 370 370 378
1-ethenyl-3-methylbenzene C9 H10 383±10 12 394 385 385 392
1-ethenyl-2-methylbenzene C9 H10 379±7 12 371 362 362 370
(1E)-prop-1-en-1-ylbenzene C9 H10 393±8 12 386 368 368 383
2-phenylpropanal C9 H10 O 383
[(E)-prop-1-enyl]benzene C9 H10 380 12 386 383
(2S)-2-amino-3-phenylpropanoic acid C9 H11 NO2 488 9 438 429 429 439

231
tyrosine C9 H11 NO3 461 450 450 462
(1-methylethyl)benzene C9 H12 388±2 12 382 372 372 381
1,3,5-trimethylbenzene C9 H12 386±1 12 353 345 345 353
2-propan-2-ylphenol C9 H12 O 417±9 12 399 390 390 397
3-phenylpropan-1-ol C9 H12 O 447 9 416 406 406 417
3-phenylpropane-1-thiol C9 H12 S 407 395 405
1-ethyl-2-methylbenzene C9 H12 400±1 12 382 372 372 382
1-ethyl-3-methylbenzene C9 H12 404±1 12 403 402 402 404
1-ethyl-4-methylbenzene C9 H12 399 12 402 399 399 402

S0 (J/mol K)
propylbenzene C9 H12 400±1 12 384 375 375 384
1-phenylpropan-1-ol C9 H12 O 442 9 405 405
N,N-dimethyl-1-phenylmethanamine C9 H13 N 405 395 395 405
3-butylpyridine C9 H13 N 418 408 408 418
1,3-diacetyloxypropan-2-yl acetate C9 H14 O6 677±1 12 593
non-1-yne C9 H16 487 12 449 436 436 449
1-butylcyclopent-1-ene C9 H16 414 403 403 414
1-methyl-4-(propan-2-yl)cyclopent-1-ene C9 H16 405 394 394 405

232
3-methyl-1-(propan-2-yl)cyclopent-1-ene C9 H16 410 400 400 411
non-2-yne C9 H16 478±10 12 474 460 460 470
non-3-yne C9 H16 478±10 12 469 459 459 464
non-4-yne C9 H16 481±10 12 479 468 468 468
7-methyloct-3-yne C9 H16 481±10 12 463 453 453 463
2,6-dimethylhept-3-yne C9 H16 481±10 12 456 453 453 458
5,5-dimethylhept-3-yne C9 H16 481±10 12 423 450 450
1-dimetoxyethylene-3-methyl-imidazolium C9 H17 N2 O2 + 537 518 518 536
nonanoic acid C9 H18 O2 555±6 12 510 494 494 510
2,2,4,4-tetramethylpentan-3-one C9 H18 O 538±11 12 453 436 436 454
2,6-dimethylheptan-4-one C9 H18 O 509±1 12 469 457 457 470

S0 (J/mol K)
nonan-5-one C9 H18 O 534±5 12 493 479 479 492
methyl octanoate C9 H18 O2 573±12 12 518 497 497 517
butylcyclopentane C9 H18 454 12 424 410 410 427
(2-methylpropyl)cyclopentane C9 H18 447±9 12 423 410 410 424
butan-2-ylcyclopentane C9 H18 447±9 12 416 403 403 417
(2-methyl-2-propanyl)cyclopentane C9 H18 417±9 12 414 402 402 415
1-methyl-1-propylcyclopentane C9 H18 526±11 12 411 397 397 411
(1S,2R)-1-methyl-2-propylcyclopentane C9 H18 414±9 12 415 403 403 415

233
(1S,2S)-1-methyl-2-propylcyclopentane C9 H18 414±9 12 425 413 413 426
(1S,3R)-1-methyl-3-propylcyclopentane C9 H18 414±9 12 424 414 414 425
(1S,3S)-1-methyl-3-propylcyclopentane C9 H18 414±9 12 418 416 416 424
1-methyl-1-(propan-2-yl)cyclopentane C9 H18 516±11 12 409 393 393 407
(1R,2R)-1-methyl-2-(propan-2- C9 H18 404±9 12 413 400 400 411
yl)cyclopentane
(1S,2R)-1-methyl-2-(propan-2- C9 H18 404±9 12 408 397 397 407
yl)cyclopentane
(1R,3S)-1-methyl-3-(propan-2- C9 H18 404±9 12 419 409 409 419
yl)cyclopentane
S0 (J/mol K)
(1R,3R)-1-methyl-3-(propan-2- C9 H18 404±9 12 413 405 405 413
yl)cyclopentane
1,1-diethylcyclopentane C9 H18 526±11 12 405 394 394 405
(1R,2S)-1,2-diethylcyclopentane C9 H18 414±9 12 411 400 400 411
(1S,2S)-1,2-diethylcyclopentane C9 H18 414±9 12 412 401 401 412
(1R,3S)-1,3-diethylcyclopentane C9 H18 414±9 12 423 412 412 423
(1S,3S)-1,3-diethylcyclopentane C9 H18 414±9 12 423 411 411 423
(2R)-2-ethyl-1,1-dimethylcyclopentane C9 H18 483±10 12 409 398 398 410

234
(3R)-3-ethyl-1,1-dimethylcyclopentane C9 H18 483±10 12 412 399 399 413
(1R,2S)-1-ethyl-1,2-dimethylcyclopentane C9 H18 483±10 12 405 394 394 407
(1R,2R)-1-ethyl-1,2-dimethylcyclopentane C9 H18 483±10 12 403 392 392 401
(1S,2R,4S)-4-ethyl-1,2- C9 H18 371±8 12 415 404 404 415
(1S,2R,4R)-4-ethyl-1,2- C9 H18 371±8 12 412 400 400 412
1-bromononane C9 H19 Br 558±12 12 511 498 498 510
1-fluorononane C9 H19 F 543 12 489 476 476 488
1,1,3,3-tetraethylurea C9 H20 N2 O 516 496 496 513
nonane C9 H20 507±1 12 467 455 455 466

S0 (J/mol K)
2-methyloctane C9 H20 498±2 12 462 450 450 462
nonan-1-ol C9 H20 O 558 12 495
N,N-dipropylpropan-1-amine C9 H21 N 531±1 12 474 474
tripropyl phosphate C9 H21 O4 P 635
pentamethyl-propylguanidinium C9 H22 N3 515 495 495 513
1,2,3,4,5,6,7,8-octafluoronaphthalene C10 F8 494 477 477 492
1-bromonaphthalene C10 H7 Br 386 12 384 374 375 384
1-chloronaphthalene C10 H7 Cl 376±1 12 373 364 364 372

235
2-chloronaphthalene C10 H7 Cl 376 12 374 365 365 373
4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazole C10 H7 N3 S 423 412 412 422
azulene C10 H8 339 12 349 343 343 348
naphthalene C10 H8 333 11 332 324 324 332
naphthalen-1-amine C10 H9 N 369 360 360 369
naphthalen-2-amine C10 H9 N 371 362 362 370
1-methylisoquinoline C10 H9 N 338±7 12 363 354 354 363
2-methylquinoline C10 H9 N 349±1 12 379 369 369 378
2,3-dimethylquinoxaline C10 H10 N2 382 371 382
monoethyl phthalate C10 H10 O4 477
1,4-bis(ethenyl)benzene C10 H10 400 9 402 399

S0 (J/mol K)
1-methyl-1H-indene C10 H10 365±14 12 363 363
2-methyl-1H-indene C10 H10 371±12 12 367 366
1,2,3,4-tetrahydronaphthalene C10 H12 368±2 12 364 355 355 364
1-methoxy-4-[(E)-prop-1-enyl]benzene C10 H12 O 465±1 12 431 431
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)- C10 H13 N5 O4 566
5-(hydroxymethyl)oxolane-3,4-diol
3-(1-methylpyrrolidin-2-yl)pyridine C10 H14 N2 431 422 422 432
1,2,3,4-tetramethylbenzene C10 H14 417±1 12 402 388 388 427

236
tert-butylbenzene C10 H14 396±1 12 398 387 387 398
1,2,4,5-tetramethylbenzene C10 H14 419±1 12 372 363 363 372
2-tert-butylphenol C10 H14 O 427±9 12 414 403 413
2-methyl-5-propan-2-ylphenol C10 H14 O 450±9 12 439 426 437
1-methyl-4-propan-2-ylbenzene C10 H14 427±1 12 403 417 417 402
N,N-diethylpyridine-3-carboxamide C10 H14 N2 O 487 467 467 487
butylbenzene C10 H14 440±1 12 419 409 409 419
N,N-diethylaniline C10 H15 N 462 12 434 423 423 434
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one C10 H16 O 392±1 12 409 396 396 410
trans-decahydronaphthalene C10 H18 374±1 12 379 370 370 380

S0 (J/mol K)
(1S,4S)-1,3,3-trimethyl-2- C10 H18 O 413 398 398 414
oxabicyclo[2.2.2]octane
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene C10 H18 378±1 12 377 367 367 377
1,10-dichlorodecane C10 H20 Cl2 623±13 12 564 547 562
[(2S)-2-ethylhexyl] acetate C10 H20 O2 606±1 12 542 521 521 541
1-bromodecane C10 H21 Br 597±12 12 544 528 529 542
1-fluorodecane C10 H21 F 583 12 521 506 506 519
decane C10 H22 546 12 499 485 485 498

237
3-methyl-1-(3-methylbutoxy)butane C10 H22 O 581±12 12 519 504 504 520
1-pentoxypentane C10 H22 O 583±3 12 529 513 513 527
decan-1-ol C10 H22 O 583±25 12 527 512 512 526
decane-1-thiol C10 H22 S 612 12 544 527 527 542
2-methylnonane C10 H22 539±1 12 494 481 481 493
pentamethyl-butylguanidinium C10 H24 N3 547 526 545
naphthalene-1-carbaldehyde C11 H8 O 389 382 382 390
naphthalene-2-carbaldehyde C11 H8 O 387 378 378 387
1-methylnaphthalene C11 H10 370±7 12 364 356 356 364
2-methylnaphthalene C11 H10 371±13 12 365 356 356 365
tryptophan C11 H12 N2 O2 481 466

S0 (J/mol K)
ethyl (E)-3-phenylprop-2-enoate C11 H12 O2 477 470 470 477
3-methylbut-2-en-2-ylbenzene C11 H14 447 440 440 441
1-methyl-1,2,3,4-tetrahydronaphthalene C11 H14 380 9 393
2-methyl-N-(phenylmethyl)propan-2-amine C11 H17 N 467 453 453 467
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6- C11 H20 N2 S 502
dihydro-4H-pyrimidine
undecanenitrile C11 H21 N 566 12 540 525 525 539
methyl decanoate C11 H22 O2 634 9 582 558 580

238
1-fluoroundecane C11 H23 F 622 12 553 537 537 552
undecane C11 H24 585±1 12 531 516 516 529
2-methyldecane C11 H24 582 12 526 511 511 525
1,3,4,6,7,9-hexachloro-dibenzofuran C12 H2 Cl6 O 561
1,2,4,6,7,9-hexachloro-dibenzofuran C12 H2 Cl6 O 563
2,3,4,6,2’,4’,6’-heptachloro-biphenyl C12 H3 Cl7 596
1,2,3,8,9-pentachloro-dibenzo[1,4]dioxine C12 H3 Cl5 O2 554
1,2,4,6,8-pentachloro-dibenzo[1,4]dioxine C12 H3 Cl5 O2 557
2,3,4,6,8-pentachloro-dibenzofuran C12 H3 Cl5 O 528

S0 (J/mol K)
3,4,5,3’,4’,5’-hexachloro-biphenyl C12 H4 Cl6 567
1,2,7,8-tetrachloro-dibenzo[1,4]dioxine C12 H4 Cl4 O2 527
1,2,3,8-tetrachlorooxanthrene C12 H4 Cl4 O2 525
1,2,4,8-tetrachloro-dibenzo[1,4]dioxine C12 H4 Cl4 O2 527
1,2,3,7-tetrachloro-dibenzofuran C12 H4 Cl4 O 497

239
2,3,4,2’,4’-pentachloro-biphenyl C12 H5 Cl5 544
2,4,5,3’,4’-pentachloro-biphenyl C12 H5 Cl5 541
1,2,8-trichloro-dibenzo[1,4]dioxine C12 H5 Cl3 O2 497
1,2,6-trichloro-dibenzofuran C12 H5 Cl3 O 468
1,2,4-trichloro-dibenzofuran C12 H5 Cl3 O 468 467
1,3,7-trichloro-dibenzofuran C12 H5 Cl3 O 470 454 469

S0 (J/mol K)
1,4,9-trichloro-dibenzofuran C12 H5 Cl3 O 474 472
1,4,6-trichloro-dibenzofuran C12 H5 Cl3 O 470
3,4,3’,4’-tetrachloro-biphenyl C12 H6 Cl4 510
2,4,3’,4’-tetrachloro-biphenyl C12 H6 Cl4 511
2,3,4,4’-tetrachloro-biphenyl C12 H6 Cl4 488
dichlorodibenzodioxin C12 H6 Cl2 O2 467
dichlorodibenzofuran C12 H6 Cl2 O 438 425 437
1,6-dichloro-dibenzofuran C12 H6 Cl2 O 440 426 439

240
2,8-dichloro-dibenzofuran C12 H6 Cl2 O 441 427 427 440
2,4,4’-trichloro-biphenyl C12 H7 Cl3 460
3,4,4’-trichloro-biphenyl C12 H7 Cl3 481 460
phenazine C12 H8 N2 394 383 383 393
4,4’-dichloro-biphenyl C12 H8 Cl2 452 432
1,2-dihydroacenaphthylene C12 H10 369 12 376 367 367 375
phenoxybenzene C12 H10 O 417±5 12 400 389 389 424

S0 (J/mol K)
phenylsulfonylbenzene C12 H10 SO2 473 457 457 474
phenylsulfinylbenzene C12 H10 SO 461 450 450 463
phenylsulfanylbenzene C12 H10 S 449 436 436
naphthalen-2-yl acetate C12 H10 O2 451 436 450
naphthalen-1-yl acetate C12 H10 O2 448 434 447
[chloro(phenoxy)phosphoryl]oxybenzene C12 H10 ClO3 P 553
chloro(diphenyl)phosphane C12 H10 ClP 486 438 438 483
1,1’-biphenyl C12 H10 392±2 12 386 377 377 385

241
phenoxyphosphonoyloxybenzene C12 H11 O3 P 519
2-ethylnaphthalene C12 H12 412±12 12 409 397 397 409
1-ethylnaphthalene C12 H12 415±9 12 402 391 391 402
cyclohexylbenzene C12 H16 426±5 12 414 402 402 413
N-butyl-N-phenylacetamide C12 H17 NO 522 503 521
N,N-diethyl-3-methylbenzamide C12 H17 NO 506
1,2,3,4,5,6-hexamethylbenzene C12 H18 461±10 12 488 458 458
dodecanenitrile C12 H23 N 605 12 573 556 556 572
dicyclohexylphosphine C12 H23 P 490 490
1-bromododecane C12 H25 Br 683±13 12 607 589 606
1-fluorododecane C12 H25 F 662 12 585 567 567 583

S0 (J/mol K)
dodecane C12 H26 625±1 12 563 546 546 562
dodecan-1-ol C12 H26 O 676±1 12 591 573 573 590
dodecane-1-thiol C12 H26 S 690 12 607 588 605
N,N-dibutylbutan-1-amine C12 H27 N 657±1 12 565
tributyl phosphate C12 H27 O4 P 702
1-(4-isothiocyanatophenoxy)-4-nitrobenzene C13 H8 N2 O3 S 573
acridine C13 H9 N 394 9 396 385 385 395
acridophosphine C13 H9 P 412 400 411

242
9H-fluorene C13 H10 381±1 12 388 377 377 387
di(phenyl)methanone C13 H10 O 441±1 12 435 423 423 434
phenyl benzoate C13 H10 O2 466 465
ethyl naphthalene-2-carboxylate C13 H12 O2 475 460 475
ethyl naphthalene-1-carboxylate C13 H12 O2 481 465 482
phenylmethylbenzene C13 H12 439±1 12 439 424 424 437
2,6-ditert-butylpyridine C13 H21 N 509 491 509
methyl dodecanoate C13 H26 O2 729±1 12 646
tridecane C13 H28 664±1 12 595 577
anthracene-9,10-dione C14 H8 O2 437 425 425 436
9-bromoanthracene C14 H9 Br 439 424 438

S0 (J/mol K)
9-chloroanthracene C14 H9 Cl 427 414 414 426
anthracene C14 H10 389±5 12 398 387 387 398
phenanthrene C14 H10 395±1 12 399 388 388 399
2-(phenylmethyl)benzoic acid C14 H12 O2 490
phenylmethyl benzoate C14 H12 O2 545±1 12 509 493
benzyloxymethylbenzene C14 H14 O 525±1 12 494 487 487 497
1-fluorotetradecane C14 H29 F 741 12 649 628 628 647
anthracene-9-carbonitrile C15 H9 N 436 423 423 436

243
(1R,2S,4R)-1-ethyl-2,4-diisopropyl-1- C15 H30 657±14 12 562
methyl-cyclohexane
pentadecane C15 H32 743±1 12 659 638 638 657
pyrene C16 H10 402 12 408 395 395 408
fluoranthene C16 H10 416±4 12 415 402 402 414
1-phenylnaphthalene C16 H12 459±1 12 411
1-bromohexadecane C16 H33 Br 830±17 12 736
hexadecane C16 H34 782±1 12 692 690
11H-benzo[b]fluorene C17 H12 442 428 442
triphenylene C18 H12 463 447 464
tetracene C18 H12 440 9 453 438

S0 (J/mol K)
dibenzo[a,i]phenazine C20 H12 N2 502
dibenzo[b,i]phenazine C20 H12 N2 504 486
dibenzo[a,h]phenazine C20 H12 N2 496 477
dibenzo[a,c]phenazine C20 H12 N2 504 486

244
Table S5: Statistics of a linear fit of calculated to the experimental Standard Entropy, cor-
rected (S0 corr ) values according to y = ax. Uncertainties in the calculation results are used
as weights in the fit. Number of quantum calculations Nqn and the number of experimental
data points Nexp . Root mean square deviation (RMSD, J/mol K) from experimental values,
average relative deviation in % and the coefficient of determiniation R2 are given.

CBS-QB3 1294 1294 1.00 13.0 2 93.1%
G2 1303 1303 0.98 14.7 3 93.0%
G3 1299 1299 0.98 14.6 3 93.0%
G4 1273 1273 1.00 12.6 2 93.0%
W1BD 460 460 1.00 9.5 2 93.3%
W1U 396 396 1.00 8.7 2 95.6%
245
Standard Entropy, corrected in the gas phase
246
Table S6: Standard Entropy, corrected (J/mol K) from experiment and calculations in the gas phase. Outliers (exceeding a
relative tolerance of 10%) are printed in bold blue, those exceeding a relative tolerance of 20% in italic red. Experimental
problem cases are also marked in italic red.
S0 corr (J/mol K)
(E)-difluorodiazene N2 F2 270 266 266 269 270 270
(Z)-difluorodiazene N2 F2 263 259 259 262 263 263
aluminium tribromide AlBr3 364 359 360 363
trichloroalumane AlCl3 314 311 311 313 313 313
trifluoroalumane AlF3 286 283 283 286 286 286
trichloroarsane AsCl3 329 321 322 329

247
trifluoroarsane AsF3 291 285 286
beryllium dichloride BeCl2 245 245 245 245 245 245
beryllium difluoride BeF2 213 212 212 220 221 221
beryllium oxide BeO 197 197 197 197 197 197
beryllium sulfide BeS 210 210 210 210 210 210
oxo-oxoboranyloxy-borane B2 O3 291 289 289 291
boron nitride BN 197 197 197 197 197 197
tribromoborane BBr3 325 322 322 324
trichloroborane BCl3 290 287 287 290 290 290
trifluoroborane BF3 255 253 253 254 255 255

S0 corr (J/mol K)
bromine chloride BrCl 240 239 239 240
bromine fluoride BrF 229 228 228 229
molecular bromine Br2 240 238 239 240
bromine pentafluoride BrF5 334 314 314 325
calcium bromide CaBr2 272 238 269 270
calcium chloride CaCl2 297 282 287
calcium fluoride CaF2 274 262 273
calcium oxide CaO 219 219 219

248
calcium sulfide CaS 232 234 232 232
chlorine fluoride ClF 218 217 217 218 218 218
chlorine oxide ClO 221 221 221 221 221 221
molecular chlorine Cl2 217 216 216 217 217 217
chloro(trifluoro)silane SiClF3 308 304 304 307 308 308
difluorosilicon F2 Si 257 256 256 257 257 257
N-oxonitramide N2 O3 307 298 298 307 307 307
molecular fluorine F2 197 196 196 196 196 196
oxogermanium GeO 224 224 223 224
sulfanylidenegermanium GeS 236 235 235 236
lithium bromide LiBr 224 224 225 224

S0 corr (J/mol K)
lithium chloride LiCl 213 213 213 213 213 213
lithium fluoride LiF 200 200 200 200 200 200
magnesium dibromide MgBr2 279 276 279 278
magnesium dichloride MgCl2 257 256 256 255 266 266
magnesium difluoride MgF2 233 231 231 231 242 242
magnesium oxide MgO 213 213 213 224 213 213
magnesium sulfide MgS 225 225 225 225 225 225
nitric oxide NO 205 205 205 205 205 205

249
nitrogen dioxide NO2 240 239 239 240 240 240
molecular nitrogen N2 186 185 185 186 186 186
azanylidynephosphane NP 211 211 211 211 211 211
nitrogen trichloride Cl3 N 299 291 291 298 298 298
nitrogen trifluoride NF3 261 257 257 260 261 261
nitrosyl bromide BrNO 273 272 272 273
nitrosyl chloride NClO 262 260 260 261 261 261
nitrosyl fluoride FNO 248 245 245 247 248 248
nitrous oxide N2 O 220 218 218 219 219 219
nitryl fluoride FNO2 265 261 261 264 264 264
nitryl chloride ClNO2 278 273 273 278 278

S0 corr (J/mol K)
molecular oxygen O2 199 199 199 199 199 199
ozone O3 238 236 236 238 238 238
perchloryl fluoride ClFO3 282 275 275 280 279 279
trichlorophosphane PCl3 314 308 308 313
trifluorophosphane PF3 275 271 271 274 274 274
phosphorus(V) oxychloride Cl3 OP 336 328 328 335 335 335
phosphorus(V) oxyfluoride PF3 O 288 284 284 287 286 286
potassium bromide KBr 250 250 251 250

250
potassium chloride KCl 239 240 239 239
potassium fluoride KF 225 226 225 225
silicon monosulfide SiO 224 223 223 224 224 224
oxoniumylidynesilanide SiO 211 211 211 211 211 211
sodium bromide NaBr 241 241 241 241
sodium chloride NaCl 230 230 230 229 230 230
sodium fluoride NaF 217 216 216 216 217 217
sulfur dioxide SO2 248 247 247 248 248 248
fluoro thiohypofluorite SF2 260 257 257 258 258 258
sulfur trioxide SO3 257 254 254 257 257 257
sulfur hexafluoride SF6 325 313 313 320 320 320

S0 corr (J/mol K)
sulfur tetrafluoride SF4 306 296 296 302 302 302
1,1,2,2-tetrafluorohydrazine N2 F4 323 312 312 321 323 323
tetrafluorosilane SiF4 284 281 281 283 284 284
thionyl chloride SOCl2 310 303 303 309 309 309
trichloro(fluoro)silane SiCl3 F 333 327 327 332 332 332
boron monofluoride BF 201 200 200 200 200 200
sulfur dichloride SCl2 283 280 280 282 282 282
fluorooxy hypofluorite F2 O2 281 276 276 280 280 280

251
difluorine monoxide F2 O 247 244 244 246 247 247
selenium hexafluoride SeF6 322 306 308 316
tetrachlorogermane GeCl4 351 345 344 351
tetrafluorogermane GeF4 305 300 298 304
sulfuryl fluoride SO2 F2 287 281 281 285 285 285
bromine monoxide BrO 227 227 227 227
bromine dioxide BrO2 277 274 274 276
trifluoro-λ 3 -chlorane ClF3 282 273 273 280 280 280
oxocopper CuO 224
thionyl difluoride SOF2 283 275 276 280 280 280
phosphorus monoxide OP 218 218 218 218 218 218

S0 corr (J/mol K)
sulfur monoxide OS 222 221 221 222 222 222
disulfur monoxide S2 O 267 265 265 267 267 267
oxotitanium TiO 212 212
trifluoro(sulfanylidene)-λ 5 -phosphane PSF3 301 296 296 299 299 299
thiothionyl fluoride S2 F2 297 290 290 294 294 294
iron difluoride FeF2 275
iron sulfide FeS 226 228
nickel dichloride NiCl2 293

252
zinc oxide ZnO 220 218
titanium tetrafluoride TiF4 301
titanium tetrachloride TiCl4 352 349
iron oxide FeO 232 221
white phosphor P4 301 296 296 301 300 300
copper chloride CuCl 231
copper fluoride CuF 220
nickel sulfide NiS 227
difluorodisulfane S2 F2 305 301 301 303 303 303
trichlorogallane Cl3 Ga 341 338 338 340
tetrachlorosilane Cl4 Si 354 348 348 353 353 353

S0 corr (J/mol K)
dilithium Li2 197 198 198 197 197 197
disilicon Si2 218 218 218 218 218 218
diphosphorus P2 218 217 217 218 218 218
disulfur S2 223 222 222 222 222 222
pentafluorophosphorane PF5 290 285 285 288 288
pentachlorophosphorane PCl5 356 357 357 366
sulfuryl dichloride Cl2 O2 S 320 312 312 320 319 319
disulfur dichloride Cl2 S2 323 323 328 328 328

253
dinitrogen tetroxide N2 O4 313 304 304 313 313 313
difluoroboranyl(difluoro)borane B2 F4 339 309 309 342
fluorine monoxide OF 211 211 211 211 211 211
λ -borane BH 172 172 172 172 172 172
difluoramine F2 HN 253 250 250 252 253 253
hydrogen azide HN3 239 238 238 239 239 239
hydrogen bromide HBr 198 198 198 198
hydrogen chloride HCl 187 186 186 187 187 187
hydrogen fluoride HF 174 173 173 174 174 174
λ 1 -oxidane HO 178 178 178 178 178 178
hypochlorous acid HOCl 237 235 235 236 236 236

S0 corr (J/mol K)
λ 1 -azane HN 181 181 181 181 181 181
lithium hydride LiH 171 171 171 171 171 171
lithium hydroxide LiOH 209 213 213 212 210 210
nitric acid HNO3 266 263 263 266 266 266
nitrous acid HNO2 248 246 246 248 248 248
potassium hydride KH 198 198 198 198
potassium hydroxide KOH 236 234 234 236
sodium hydride HNa 188 188 188 188 188 188

254
sodium hydroxide NaOH 236 227 227 245 238 238
trichlorosilicon SiHCl3 315 311 311 315
trifluorosilane SiHF3 278 276 276 278
λ 1 -sulfane HS 192 192 192 192 192 192
beryllium dihydride BeH2 169 169 169 169 169 169
calcium hydroxide CaH2 O2 288 272 284 287
dichlorosilane Cl2 H2 Si 293 290 290 293 293 293
difluorosilane SiH2 F2 268 266 266 268 268 268
sulfuric acid H2 SO4 303 298 298 304 302 302
molecular hydrogen H2 125 124 124 124 125 125
hydrogen peroxide H2 O2 228 226 226 227 227 227

S0 corr (J/mol K)
hydrogen selenide H2 Se 219 219 219 219
hydrogen sulfide H2 S 206 205 205 206 206 206
oxidane H2 O 189 188 188 189 189 189
amino NH2 200 200 200 200 200 200
arsine AsH3 223 222 222 223
borane BH3 188 188 188 188 188 188
boric acid BH3 O3 282 280 280 282 282 282
bromosilane SiH3 Br 263 261 261 263

255
chlorogermane H3 ClGe 264 263 263 264
chlorosilane SiH3 Cl 251 249 249 251 251 251
fluorogermane FGeH3 252 250 250 252
fluorosilane SiH3 F 238 237 237 238 238 238
hydroxylamine H3 NO 234 233 233 235 235 235
phosphane H3 P 210 209 209 210 210 210
azane NH3 192 192 192 192 192 192
germane GeH4 217 216 217 217
hydrazine N2 H4 236 235 235 236 236 236
silane H4 Si 204 204 204 204 204 204
diborane(6) B2 H6 244 242 242 244 243 243

S0 corr (J/mol K)
disilane Si2 H6 274 270 270 274 273 274
pentaborane(9) B5 H9 285 285
tetraborane(10) B4 H10 294 295 295 294 293 293
hexaborane(10) B6 H10 306 301 301 306 305 305
bromo(trifluoro)methane CBrF3 298 294 294 298
carbon dioxide CO2 214 218 213 213 214 214
carbon monosulfide CS 210 210 210 210 210 210
carbon monoxide CO 197 197 197 198 197 197

256
tetrachloromethane CCl4 311 304 304 310 311 311
tetrafluoromethane CF4 262 259 259 262 262 262
carbonyl difluoride CF2 O 259 257 257 259 259 259
chloro(trifluoro)methane CClF3 286 282 282 286 286 286
carbononitridic chloride CNCl 235 234 234 235 235 235
carbononitridic fluoride CNF 224 222 222 223 224 224
dibromo(difluoro)methane CBr2 F2 326 321 321 326
dichloro(difluoro)methane CCl2 F2 302 297 297 302 302 302
trichloro(fluoro)methane CCl3 F 310 305 305 310 310 310
carbon disulfide CS2 244 242 242 243 243 243
bromo trichloro methane CBrCl3 334 327 328 334

S0 corr (J/mol K)
sulfanylidenemethanone COS 231 231 231 231 231 231
cyanogen bromide CNBr 247 244 245 247
bromo-chloro-difluoromethane CBrClF2 320 315 315 320
cyano-radical CN 202 202 202 202 202 202
trifluoromethyl radical CF3 265 263 263 265 265 265
carbonyl dichloride COCl2 290 286 286 289 289 289
bromo-chloro-fluoromethane CHBrClF 306 302 302 306
chloro(difluoro)methane CHClF2 282 279 279 281 281 281

257
dichloro(fluoro)methane CHCl2 F 294 290 290 294 294 294
formyl fluoride CHFO 247 245 245 246 247 247
formonitrile HCN 201 200 200 201 201 201
isocyanic acid CHNO 238 237 237 238 238 238
bromoform CHBr3 332 327 327 332
chloroform CHCl3 296 292 292 296 296 296
fluoroform CHF3 260 258 258 259 260 260
isothiocyanic acid CHNS 250 251 251 250 250 250
bromodifluoromethane CHBrF2 294 291 291 293
methanone CHO 224 224 224 224 224 224
bromo(chloro)methane CH2 BrCl 288 286 286 288

S0 corr (J/mol K)
chloro(fluoro)methane CH2 ClF 265 263 263 264 264 264
diazomethane CH2 N2 248 245 245 248 248 248
dibromomethane CH2 Br2 294 291 291 294
dichloromethane CH2 Cl2 270 268 268 270 270 270
difluoromethane CH2 F2 252 251 251 252 252 252
methanal CH2 O 218 218 218 218 218 218
methanoic acid CH2 O2 248 247 247 248 248 248
carbene CH2 201 201 201 201 201 201

258
borane carbonyl BH3 CO 249 249 249 249 249 249
bromomethane CH3 Br 246 245 245 246
chloromethane CH3 Cl 234 233 233 234 234 234
fluoromethane CH3 F 223 222 222 222 223 223
methanamide CH3 NO 258 262 262 261 258 258
nitromethane CH3 NO2 266 264 264 294 293 293
trichloro(methyl)silane SiCH3 Cl3 350 344 344 350 350 350
methyl nitrite CH3 NO2 283 294 294 282 282 282
methyl nitrate CH3 NO3 308 302 302 307 307 307
methanesulfonyl chloride CH3 ClO2 S 321 313 313 321 320 320
trichloro(methyl)germane CH3 Cl3 Ge 373 373 380

S0 corr (J/mol K)
methyl CH3 210 212 212 210
methane CH4 186 186 186 186 186 186
methanethiol CH4 S 254 252 252 254 254 254
methanol CH4 O 238 237 237 238 238 238
hydroperoxymethane CH4 O2 272 267 267 269 270 270
urea CH4 N2 O 267 264 264 267 267 267
methyl dichlorosilane CH4 Cl2 Si 330 326 326 330 329 329
thiourea CH4 N2 S 303 287 287 303 283 283

259
methanamine CH5 N 240 239 239 240 240 240
chloro(methyl)silicon CH5 ClSi 298 295 295 298 298 298
methylsilane CH6 Si 255 254 254 255 255 255
1,1,1-trichloro-2,2,2-trifluoro-ethane C2 Cl3 F3 385 375 375 385
1,1,2-trichloro-1,2,2-trifluoro-ethane C2 Cl3 F3 386 376 376 386
1,2-dichloro-1,1,2,2-tetrafluoroethane C2 Cl2 F4 377 367 367 377
1-chloro-1,1,2,2,2-pentafluoroethane C2 ClF5 367 358 358 367
1-chloro-1,2,2-trifluoroethene C2 ClF3 322 316 316 322 322
2,2,2-trifluoroacetonitrile C2 F3 N 298 293 293 298 298 298
2,2,2-trichloroacetonitrile C2 Cl3 N 342 335 335 342 343 343
oxalonitrile C2 N2 233 233 234 234

S0 corr (J/mol K)
1,1,2,2-tetrachloroethene C2 Cl4 341 334 334 341 341 341
1-bromo-1,2,2-trifluoroethene C2 BrF3 334 328 328 333
1,1-dichloro-1,2,2,2-tetrafluoroethane C2 Cl2 F4 368 358 358 368
1,1,1,2,2,2-hexachloroethane C2 Cl6 406 393 393 406 406
1,1,1,2,2,2-hexafluoroethane C2 F6 349 341 341 348 348 348
1,1,1,2,2-pentachloro-2-fluoroethane C2 Cl5 F 397 385 385 396
1,1,2,2-tetrachloro-1,2-difluoroethane C2 Cl4 F2 396 385 385 396 396
1,1,1,2-tetrachloro-2,2-difluoroethane C2 Cl4 F2 387 376 376 387 387

260
1,1,2,2-tetrafluoroethene C2 F4 311 306 306 311 311 311
2,2,2-trichloroacetyl chloride C2 Cl4 O 377 367 367 377
dicarbon C2 185 185 185 185 185 185
bromoethyne C2 HBr 253 246 249 252
chloroethyne C2 HCl 240 237 237 241 240 240
fluoroethyne C2 HF 229 226 226 229 229 229
1,1,1,2,2-pentachloroethane C2 HCl5 392 382 382 392
1,1,2-trichloroethene C2 HCl3 325 320 320 325
2,2,2-trifluoroacetic acid C2 HF3 O2 348 339 339 347 347 347
1,1,2-trifluoroethene C2 HF3 292 289 289 292 292 292
2-chloro-1,1-difluoroethene C2 HClF2 303 299 299 302 303 303

S0 corr (J/mol K)
difluoromethoxy(trifluoro)methane C2 HF5 O 372 364 364 370 372
2-bromo-2-chloro-1,1,1-trifluoroethane C2 HBrClF3 365 357 358 365
1,1,1,2,2-pentafluoroethane C2 HF5 335 328 328 334 334
2-chloro-1,1,1,2-tetrafluoroethane C2 HClF4 345 337 337 345
2,2,2-trichloroacetaldehyde C2 HCl3 O 329 329 336 336 336
2,2-dichloro-1,1,1-trifluoroethane C2 HCl2 F3 354 346 346 354
1,2-dichloro-1,1,2-trifluoroethane C2 HCl2 F3 364 355 355 364
1,1,1,2-tetrafluoroethane C2 H2 F4 325 320 320 325 325 325

261
1,1,2,2-tetrabromoethane C2 H2 Br4 416 405 407 415
1,1,2,2-tetrachloroethane C2 H2 Cl4 369 362 362 369
1,1-dichloroethene C2 H2 Cl2 288 284 284 288 288 288
1,1-difluoroethene C2 H2 F2 265 262 262 265 265 265
2-chloroacetyl chloride C2 H2 Cl2 O 332 327 327 332 332 332
(Z)-1,2-dichloroethene C2 H2 Cl2 290 286 286 289 289 289
cis-1,2-difluoroethene C2 H2 F2 274 272 272 274 274 274
oxaldehyde C2 H2 O2 279 277 277 279 280 280
ethenone C2 H2 O 247 245 245 247 247 247
(E)-1,2-dichloroethene C2 H2 Cl2 290 287 287 290 290 290
acetylene C2 H2 194 192 192 195 194 194

S0 corr (J/mol K)
2,2-dichloroacetic acid C2 H2 Cl2 O2 353 347 347 353 354 354
1,1,1,2-tetrachloroethane C2 H2 Cl4 358 350 350 358 359
1,1,2,2-tetrafluoroethane C2 H2 F4 329 323 323 328 329 329
1,1,1-trichloro-2-fluoroethane C2 H2 Cl3 F 349 341 341 349
2,2,2-trifluoroacetamide C2 H2 F3 NO 346 345 345 347 348 348
2-chloro-1,1,1-trifluoroethane C2 H2 ClF3 327 321 321 327 327 327
1,1,1-trichloroethane C2 H3 Cl3 329 323 323 329
1,1,1-trifluoroethane C2 H3 F3 296 292 292 296 296 296

262
1,1,2-trichloroethane C2 H3 Cl3 343 338 338 343 343 343
1-chloro-1,1-difluoroethane C2 H3 ClF2 308 302 302 308 308 308
acetonitrile C2 H3 N 242 241 241 242
bromoethene C2 H3 Br 275 273 273 275
chloroethene C2 H3 Cl 264 262 262 264 263 263
fluoroethene C2 H3 F 252 251 251 252 252 252
methylimino(oxo)methane C2 H3 NO 290 294 294 293 292 292
1-nitroethene C2 H3 NO2 303 299 299 302 303 303
acetyl chloride C2 H3 ClO 282 279 279 282 282 282
isocyanomethane C2 H3 N 246 244 244 246 246 246
1,1,2-trifluoroethane C2 H3 F3 311 307 307 311 311 311

S0 corr (J/mol K)
2-chloroacetaldehyde C2 H3 ClO 307 307 307 307 307 307
1,1-dichloro-1-fluoroethane C2 H3 Cl2 F 319 313 313 319 319
methyl carbonochloridate C2 H3 ClO2 324 318 318 324 324 324
trichloro(ethenyl)silane C2 H3 Cl3 Si 380 373 373 380 380 380
1,1-dichloroethane C2 H4 Cl2 304 300 300 304 304 304
1,1-difluoroethane C2 H4 F2 281 278 278 281 282 282
1,2-dibromoethane C2 H4 Br2 333 329 329 333
1,2-dichloroethane C2 H4 Cl2 310 306 306 310 310 310

263
1,2-difluoroethane C2 H4 F2 295 291 291 295 296 296
1-chloro-1-fluoroethane C2 H4 ClF 293 289 289 293 293 293
ethanal C2 H4 O 252 250 250 252 251 251
acetic acid C2 H4 O2 287 283 283 288 287 287
oxirane C2 H4 O 242 241 241 242 242 242
methyl formate C2 H4 O2 294 289 289 294 293 293
ethene C2 H4 219 218 218 219 219 219
ethynylsilane C2 H4 Si 277 273 273 277 277 277
1,1-dibromoethane C2 H4 Br2 327 323 323 327
difluoro(methoxy)methane C2 H4 F2 O 318 313 313 317 318 318
thiirane C2 H4 S 261 259 259 261 261 261

S0 corr (J/mol K)
2-chloroethanol C2 H5 ClO 313 308 308 314 314 314
ethanamide C2 H5 NO 312 298 298 303
bromoethane C2 H5 Br 287 284 284 287
chloroethane C2 H5 Cl 275 273 273 275 275
aziridine C2 H5 N 250 248 248 250 250 250
fluoroethane C2 H5 F 264 262 262 264 264 264
2-aminoacetic acid C2 H5 NO2 315 310 310 314 317 317
nitroethane C2 H5 NO2 327 321 321 324 327 327

264
N-methylformamide C2 H5 NO 289 287 287 289 289 289
trichloro(ethyl)silane C2 H5 Cl3 Si 399 391 391 399
ethanesulfonyl chloride C2 H5 ClO2 S 362 351 351 361 360
1,2-ethanedithiol C2 H6 S2 327 321 321 325 325 325
methyldisulfanylmethane C2 H6 S2 337 331 331 337 337 337
methylsulfanylmethane C2 H6 S 284 280 280 284 284 284
methylsulfonylmethane C2 H6 O2 S 322 314 314 322 321
methylsulfinylmethane C2 H6 OS 309 301 301 308 307 307
ethane C2 H6 228 226 226 228 228 228
ethanethiol C2 H6 S 285 282 282 285 285 285
ethanol C2 H6 O 278 275 275 279 279 279

S0 corr (J/mol K)
ethane-1,2-diol C2 H6 O2 309 303 303 310 311 311
methoxymethane C2 H6 O 264 262 262 264 265 265
ethyl hydrogen sulfate C2 H6 O4 S 385 385 385 392
dimethyl sulfate C2 H6 O4 S 407 396 396 404
dichloro(dimethyl)silane C2 H6 Cl2 Si 365 359 359 366 365 365
2-sulfanylethanol C2 H6 OS 332 321 321 329 330 330
methylurea C2 H6 N2 O 318 310 310 319
2-aminoethanol C2 H7 NO 308 303 303 308 309 309

265
N-methylmethanamine C2 H7 N 271 269 269 271 272 272
ethanamine C2 H7 N 272 269 269 272 272 272
chloro(dimethyl)silane C2 H7 ClSi 335 331 331 336 335 335
1,2-diaminoethane C2 H8 N2 303 299 299 303 304 304
dimethyl silane C2 H8 Si 302 300 300 303 303 303
1,1,1,3,3,3-hexafluoropropan-2-one C3 F6 O 400 389 389 399
1,1,1,2,2,3,3,3-octafluoropropane C3 F8 415 401 401
1,1,2-trifluoro-2-(trifluoromethoxy)ethene C3 F6 O 400 400
1,1,1,2,3,3,3-heptafluoropropane C3 HF7 399 388 388
propanedinitrile C3 H2 N2 289 285 285 289
1,1,1,3,3,3-hexafluoropropane C3 H2 F6 380 371 371 378 380

S0 corr (J/mol K)
1,1,1,2,3,3-hexafluoropropane C3 H2 F6 392 383 383 391
1,3-oxazole C3 H3 NO 270 267 267 270 270 270
prop-2-enenitrile C3 H3 N 273 270 270 272
3-chloroprop-1-yne C3 H3 Cl 291 286 286 291 290 290
1,1,1,3,3-pentafluoropropane C3 H3 F5 374 366 366 372
propa-1,2-diene C3 H4 243 240 240 242

266
oxetan-2-one C3 H4 O2 285 282 282 285 285 285
1,3-dioxolan-2-one C3 H4 O3 285 282 282 285 285 285
prop-2-enal C3 H4 O 287 284 284 286 286 286
prop-1-yne C3 H4 247 244 244 248 247 247
ethenyl formate C3 H4 O2 320 319 319 320 320 320±1
prop-2-yn-1-ol C3 H4 O 289 281 281 287 287 287
(E)-1,3-dichloroprop-1-ene C3 H4 Cl2 338 334 334 338 338 338
(Z)-1,3-dichloroprop-1-ene C3 H4 Cl2 340 336 336 339
1,2,3-trichloropropane C3 H5 Cl3 379 372 372 379 379
2-bromoprop-1-ene C3 H5 Br 306 302 302 306
2-chloroprop-1-ene C3 H5 Cl 294 291 291 294 294 294

S0 corr (J/mol K)
3-bromoprop-1-ene C3 H5 Br 317 314 314 317
3-chloroprop-1-ene C3 H5 Cl 306 303 303 306 306
(Z)-1-fluoroprop-1-ene C3 H5 F 288 285 285 287 288 288
(E)-1-fluoroprop-1-ene C3 H5 F 286 283 283 285 285
2-fluoroprop-1-ene C3 H5 F 283 280 280 283 283
3-fluoroprop-1-ene C3 H5 F 295 292 292 295 295 295
3-hydroxypropanenitrile C3 H5 NO 321 316 316 321 321 321
propanenitrile C3 H5 N 284 281 281 284

267
(Z)-1-chloroprop-1-ene C3 H5 Cl 300 297 297 299 300 300
(E)-1-chloroprop-1-ene C3 H5 Cl 292 289 289 292 292 292
acrylamide C3 H5 NO 321 305 305 308 323 323
methyl 2-chloroacetate C3 H5 ClO2 364 364 375 372 372±1
(1E)-1-bromo-1-propene C3 H5 Br 300 297 297 300
(1Z)-1-bromo-1-propene C3 H5 Br 295 296
1,2-dibromopropane C3 H6 Br2 366 360 360 366
1,2-difluoropropane C3 H6 F2 323 318 318 323 323 323
1,2-dichloropropane C3 H6 Cl2 343 337 337 342 342 342
1,3,5-trioxane C3 H6 O3 289 285 285 288 289
1,3-dichloropropane C3 H6 Cl2 357 352 352 357 357 357±1

S0 corr (J/mol K)
propan-2-one C3 H6 O 310 297 297 298 301 301
dimethyl carbonate C3 H6 O3 360 350 350 360 358 358±1
ethyl formate C3 H6 O2 334 327 327 334 333 333±1
methyl acetate C3 H6 O2 337 325 325 335 335 335
(2R)-2-methyloxirane C3 H6 O 280 276 276 280 280 280
oxetane C3 H6 O 277 276 276 279 280 280
propanal C3 H6 O 301 298 298 301 301 301
propanoic acid C3 H6 O2 325 320 320 326 325 325

268
prop-1-ene C3 H6 256 263 263 256 264 264
1,3-dithiolane C3 H6 S2 324 322 322 325 323 323
2,2-dichloropropane C3 H6 Cl2 328 321 321 328 328 328
prop-2-en-1-ol C3 H6 O 302 299 299 303 303 303
thiethane C3 H6 S 287 284 284 286 286 286
methoxyethene C3 H6 O 294 291 291 293 294 294
cyclopropane C3 H6 237 235 235 237 237 237
1-hydroxypropan-2-one C3 H6 O2 335 328 328 334 335
oxiran-2-ylmethanol C3 H6 O2 318 312 312 318 318 318
1,3-dichloropropan-2-ol C3 H6 Cl2 O 373 373 380 381 381±1
2,3-dichloropropan-1-ol C3 H6 Cl2 O 376 376

S0 corr (J/mol K)
2-methyloxirane C3 H6 O 280 276 276 280 280 280
1-bromopropane C3 H7 Br 327 323 323 327
1-chloropropane C3 H7 Cl 316 312 312 316 316 316
1-fluoropropane C3 H7 F 303 300 300 303 303 303
2-bromopropane C3 H7 Br 315 310 310 315
2-chloropropane C3 H7 Cl 303 299 299 303 303 303
2-fluoropropane C3 H7 F 293 289 289 293 293 293
2-nitropropane C3 H7 NO2 349 343 343 351 351 351

269
prop-2-en-1-amine C3 H7 N 302 299 299 302 302 302
cyclopropanamine C3 H7 N 279 275 275 279 279 279
propan-2-yl nitrate C3 H7 NO3 373 365 365 373
N-methylacetamide C3 H7 NO 341 345 345 346
N,N-dimethylformamide C3 H7 NO 306 303 303 306 306 306
3-chloropropan-1-ol C3 H7 ClO 353 347 347 353 354 354±1
1-nitropropane C3 H7 NO2 363 335 335 366 372 372±1
3-chloropropane-1,2-diol C3 H7 ClO2 370 363 363 370 371
1-chloropropan-2-ol C3 H7 ClO 338 332 332 338 338 338
propane-1,3-diol C3 H8 O2 345 340 340 346 348 348±1
propan-1-ol C3 H8 O 319 315 315 320 320 320±1

S0 corr (J/mol K)
propane-2-thiol C3 H8 S 313 307 307 313 313 313
propan-2-ol C3 H8 O 297 293 293 298 298
dimethoxymethane C3 H8 O2 340 335 335 339 340 340±1
methoxyethane C3 H8 O 310 307 307 310 311 311
propane C3 H8 269 266 266 269 269 269
2-methoxyethanol C3 H8 O2 349 343 343 348 350
propane-1-thiol C3 H8 S 328 322 322 327
propane-1,2-diol C3 H8 O2 327 323 323 327

270
(2S)-propane-1,2-diol C3 H8 O2 327 323 323 327
(2R)-propane-1,2-diol C3 H8 O2 327 323 323 327
methylsulfanylethane C3 H8 S 331 326 326 331
1,3-dimethylurea C3 H8 N2 O 361 349 349 360 360
(2R)-1-aminopropan-2-ol C3 H9 NO 331 326 326 332 333
chloro(trimethyl)silane C3 H9 ClSi 371 365 365 372 371 371
N-methylethanamine C3 H9 N 311 307 307 311 312 312
propan-1-amine C3 H9 N 312 308 308 312 312
propan-2-amine C3 H9 N 299 295 295 300 300
trimethylborane C3 H9 B 307 304 304 308
N,N-dimethylmethanamine C3 H9 N 297 293 293 297 297

S0 corr (J/mol K)
3-aminopropan-1-ol C3 H9 NO 349 343 343 350 350±1
trimethylalumane C3 H9 Al 341 338 338 342 341 341
trimethylsilane C3 H10 Si 340 336 336 341
propane-1,3-diamine C3 H10 N2 350 344 344 350 351 351±1
1,1,2,3,4,4-hexachlorobuta-1,3-diene C4 Cl6 474 459 459 473
1,1,2,3,4,4-hexafluorobuta-1,3-diene C4 F6 409 400 400 406
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene C4 F8 446 431 431 445
1,1,2,2,3,3,4,4-octafluorocyclobutane C4 F8 416 402 402 419

271
furan-2,5-dione C4 H2 O3 310 305 305 309 309 309
1,3-butadiyne C4 H2 241 233 233 242 241 241
but-1-en-3-yne C4 H4 277 273 273 277 277 277
4-methylideneoxetan-2-one C4 H4 O2 304 300 300 304 304 304
furan C4 H4 O 267 264 264 267
pyrimidine C4 H4 N2 280 276 276 280 280 280
butanedinitrile C4 H4 N2 334 329 329 334
thiophene C4 H4 S 278 275 275 278 278 278
oxolane-2,5-dione C4 H4 O3 338 328 328 331 329 329
1H-pyrrole C4 H5 N 270 267 267 270 270 270
pyrrolidine-2,5-dione C4 H5 NO2 328 322 322 328 326

S0 corr (J/mol K)
(2E)-2-butenenitrile C4 H5 N 307 303 303 306 307 307
(2Z)-2-butenenitrile C4 H5 N 307 303 303 306 307 307
buta-1,2-diene C4 H6 290 286 286 289 290 290
buta-1,3-diene C4 H6 285 283 283 285 285 285
but-1-yne C4 H6 289 284 284 289 289 289
2,3-dihydrofuran C4 H6 O 290 290 290 294 291 291
2,3-dihydrothiophene C4 H6 S 287 284 284 287 287 287
2,5-dihydrofuran C4 H6 O 290 285 285 289 289 289

272
2,5-dihydrothiophene C4 H6 S 302 297 297 301 301 301
2-methylprop-2-enal C4 H6 O 321 318 318 321 322 322
acetyl acetate C4 H6 O3 391 383 383 390
cyclobutene C4 H6 268 265 265 267 267 267
ethenoxyethene C4 H6 O 326 328 328 325 326 326±1
2-methyl-2-propenoic acid C4 H6 O2 340 334 334 339 339 339
methyl prop-2-enoate C4 H6 O2 352 345 345 352 351 351±1
(E)-but-2-enal C4 H6 O 311 307 307 311 310 310
(E)-but-2-enoic acid C4 H6 O2 332 327 327 332
(Z)-but-2-enoic acid C4 H6 O2 350 349 349 346 351 351
ethenyl acetate C4 H6 O2 360 354 354 359 360

S0 corr (J/mol K)
oxolan-2-one C4 H6 O2 306 302 302 306
2-butyne C4 H6 277 272 272 304 276 276
3,4-dichlorobut-1-ene C4 H6 Cl2 373 367 367 373 373
1,3-dichlorobut-2-ene C4 H6 Cl2 364 364 369
(E)-1,4-dichlorobut-2-ene C4 H6 Cl2 381 375 375 380 380
2-methylpropanenitrile C4 H7 N 314 309 309 314 314 314
butanenitrile C4 H7 N 324 320 320 324
3-methoxypropanenitrile C4 H7 NO 361 355 355 360

273
pyrrolidin-2-one C4 H7 NO 310 306 306 310 310 310
(1E)-1-chloro-1-butene C4 H7 Cl 324 320 320
(1Z)-1-chloro-1-butene C4 H7 Cl 321 316 316 321 320 320
2-ethyloxirane C4 H8 O 319 314 314 320 319
1,3-dioxane C4 H8 O2 304 299 299 303 304
1,3-dithiane C4 H8 S2 340 333 333 340 340
1,4-dichlorobutane C4 H8 Cl2 398 390 390 397 397
1,4-dioxane C4 H8 O2 309 304 304 309 308
but-1-ene C4 H8 305 302 302 305 305 305
butan-2-one C4 H8 O 347 341 341 344 349 349
2-methylpropanoic acid C4 H8 O2 353 346 346 354 354 354

S0 corr (J/mol K)
1-chloro-2-(2-chloroethoxy)ethane C4 H8 Cl2 O 437 427 427 436
butanal C4 H8 O 338 333 333 338
butanoic acid C4 H8 O2 366 358 358 367 366 366±1
(Z)-but-2-ene C4 H8 302 299 299 301 302 302
ethyl acetate C4 H8 O2 354 347 347 355 354 354±1
ethoxyethene C4 H8 O 328 323 323 365 354 354±1
2-methylpropanal C4 H8 O 331 326 326 331 331 331
methylcyclopropane C4 H8 283 280 280 283 283 283

274
2-methylprop-1-ene C4 H8 290 286 286 289 290
propyl formate C4 H8 O2 375 366 366 374
tetrahydrothiophene 1,1-dioxide C4 H8 O2 S 344 339 339 347
oxolane C4 H8 O 296 291 291 298
(E)-but-2-ene-1,4-diol C4 H8 O2 365 365 372
(Z)-but-2-ene-1,4-diol C4 H8 O2 373 333 333 374
methyl propanoate C4 H8 O2 373 361 361 373
thiolane C4 H8 S 306 302 302 306 306 306
cyclobutane C4 H8 264 261 261 264 264
(E)-2-butene C4 H8 298 295 295 298 298 298
2,2-dimethyloxirane C4 H8 O 309 303 303 309 308 308

S0 corr (J/mol K)
2-methyl-1,3-dioxolane C4 H8 O2 324 319 319 326
1-bromobutane C4 H9 Br 368 362 362 367
1-chloro-2-methylpropane C4 H9 Cl 342 336 336 342 342 342
1-chlorobutane C4 H9 Cl 356 350 350 356 356 356±1
2-bromo-2-methylpropane C4 H9 Br 339 332 332 339
2-bromobutane C4 H9 Br 353 347 348 353
2-chloro-2-methylpropane C4 H9 Cl 327 321 321 328
(2R)-2-chlorobutane C4 H9 Cl 336 336

275
pyrrolidine C4 H9 N 301 298 298 301
2-methyl-2-nitropropane C4 H9 NO2 370 362 362 371 371
N,N-dimethylacetamide C4 H9 NO 367 344 344 362 366
2-fluoro-2-methylpropane C4 H9 F 320 313 313 320 320 320
1,2-dimethoxyethane C4 H10 O2 390 382 382 389 390
butane-1,4-diol C4 H10 O2 382 374 374 383 383
butane-1-thiol C4 H10 S 368 361 361 367 368 368±1
butan-1-ol C4 H10 O 360 354 354 360 360
2-methylpropan-1-ol C4 H10 O 335 331 331 336 337
2-methylpropane-2-thiol C4 H10 S 337 329 329 337 337
(3R)-butane-1,3-diol C4 H10 O2 372 364 364 374

S0 corr (J/mol K)
(3S)-butane-1,3-diol C4 H10 O2 372 364 364 374
butane C4 H10 309 305 305 309 309
(2-hydroxyethoxy)ethan-2-ol C4 H10 O3 429 418 418 430
ethylsulfanylethane C4 H10 S 373 365 365 372 373
2-methylpropane C4 H10 302 298 298
2-methoxypropane C4 H10 O 341 337 337 341
2-ethoxyethanol C4 H10 O2 388 381 381 388
1-methoxypropane C4 H10 O 352 346 346 351 352 352±1

276
2-(2-hydroxyethylsulfanyl)ethanol C4 H10 O2 S 453 439 439 453
diethyl sulfate C4 H10 O4 S 485 476 476 484
(2S)-butane-2-thiol C4 H10 S 352 345 345 351
ethyldisulfanylethane C4 H10 S2 403 393 393 403 403 403±1
butane-2,3-diol C4 H10 O2 361 353 353 361
(2R,3R)-butane-2,3-diol C4 H10 O2 362 354 354 363
(2S,3S)-butane-2,3-diol C4 H10 O2 362 354 354 363 365
(2R)-butan-2-ol C4 H10 O 337 331 331 338 338 338
(2S)-butan-2-ol C4 H10 O 337 332 332 338
butane-1,2-diol C4 H10 O2 376 372 372 376
ethoxyethane C4 H10 O 351 346 346 351 351 351±1

S0 corr (J/mol K)
2-methylpropan-2-ol C4 H10 O 323 316 316 324
2-hydroperoxy-2-methylpropane C4 H10 O2 353 345 345 354 353 353
1,1-dimethoxyethane C4 H10 O2 375 370 370 375
2-methylpropane-1-thiol C4 H10 S 349 349 357
2-methylsulfanylpropane C4 H10 S 357 351 351 358 358 358
2-(2-hydroxyethylamino)ethanol C4 H11 NO2 424 414 414 422
N-ethylethanamine C4 H11 N 351 346 346 351
2-methylpropan-1-amine C4 H11 N 338 332 332 338

277
butan-1-amine C4 H11 N 352 347 347 352 353 353±1
(2S)-butan-2-amine C4 H11 N 339 332 332 339
2-methylpropan-2-amine C4 H11 N 324 317 317 325
2-aminobutan-1-ol C4 H11 NO 373 366 366 373
2-(dimethylamino)ethanol C4 H11 NO 376 370 370 376
tetramethylsilane C4 H12 Si 376 371 371 378
2-(2-aminoethylamino)ethanol C4 H12 N2 O 428 417 417 428
N-(2-aminoethyl)ethane-1,2-diamine C4 H13 N3 430 419 419 430
1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene C5 Cl6 456 442 442 456
furan-2-carbaldehyde C5 H4 O2 325 321 321 325
3-methylfuran-2,5-dione C5 H4 O3 346 339 339 346 345

S0 corr (J/mol K)
pyridine C5 H5 N 281 278 278 281 281 281
cyclopenta-1,3-diene C5 H6 279 276 276 279 279 279
1-penten-3-yne C5 H6 332 329 329 332
2-methylbut-1-en-3-yne C5 H6 299 294 294 300
2-methylfuran C5 H6 O 307 302 302 308 307 307
2-methylthiophene C5 H6 S 322 315 315 321 321 321
3-methylfuran C5 H6 O 308 302 302 307 307 307
3-methylthiophene C5 H6 S 320 314 314 320 320 320

278
(Z)-pent-3-en-1-yne C5 H6 301 295 295 301 301 301
furan-2-ylmethanol C5 H6 O2 327 320 320 326 327 327
(E)-pent-3-en-1-yne C5 H6 302 296 296 302 302 302
1-penten-4-yne C5 H6 317 312 312 318
1-methylpyrrole C5 H7 N 297 293 293 297 297 297
ethyl 2-cyanoacetate C5 H7 NO2 422 409 409 422 421 421±1
pent-1-yne C5 H8 329 323 323 329
2-methylbuta-1,3-diene C5 H8 319 315 315 319 319 319
cyclopentanone C5 H8 O 313 309 309 314 313
cyclopentene C5 H8 290 287 287 291 291 291
ethyl prop-2-enoate C5 H8 O2 393 384 384 392

S0 corr (J/mol K)
methyl 2-methylprop-2-enoate C5 H8 O2 385 375 375 384 384
(3E)-penta-1,3-diene C5 H8 324 321 321 324 324 324
(3Z)-penta-1,3-diene C5 H8 326 323 323 326 326 326
penta-1,4-diene C5 H8 308 304 304 308 308 308±1
pentane-2,4-dione C5 H8 O2 395 390 390 392 395
spiropentane C5 H8 293 288 288 293
3-methyl-1,2-butadiene C5 H8 322 316 316 321 321
2,3-pentadiene C5 H8 326 320 320 325 325

279
1,2-pentadiene C5 H8 330 325 325 330 330
3-methyl-1-butyne C5 H8 318 311 311 318 318
penta-1,3-diene C5 H8 324 321 321 324 324
3-methylbut-3-en-2-one C5 H8 O 352 345 345 352 352
2,2-dimethylpropanenitrile C5 H9 N 339 331 331 339
2-aminopentanedioic acid C5 H9 NO4 467 457 457 468
pentanenitrile C5 H9 N 365 359 359 365
1-methyl-2-pyrrolidinone C5 H9 NO 341 337 337 341
1-methyl-2-pyrrolidinethione C5 H9 NS 355 352 352 354
(1E)-1-fluoro-1-pentene C5 H9 F 352 346 346 352 352 352±1
(1Z)-1-fluoro-1-pentene C5 H9 F 350 344 344 350 350 350±1

S0 corr (J/mol K)
1,1-dimethylcyclopropane C5 H10 310 305 305 310 310
pent-1-ene C5 H10 342 337 337 342 342
pentan-2-one C5 H10 O 385 381 381 385 397
3-methylbut-1-ene C5 H10 333 328 328 334 333 333
3-methylbutanoic acid C5 H10 O2 389 380 380 389
pentan-3-one C5 H10 O 360 377 377 387 387
butyl formate C5 H10 O2 415 405 405 415
cyclopentane C5 H10 285 315 315 285

280
ethyl (2S)-2-hydroxypropanoate C5 H10 O3 430 419 419 432
ethyl propanoate C5 H10 O2 413 399 399 413
2-methylpropyl formate C5 H10 O2 405 401 401 404
tert-butyl formate C5 H10 O2 378 370 370 378
pentanoic acid C5 H10 O2 407 397 397 407
propyl acetate C5 H10 O2 396 387 387 396
[(2S)-oxolan-2-yl]methanol C5 H10 O2 357 351 351 356
methyl butanoate C5 H10 O2 414 400 400 414
(Z)-pent-2-ene C5 H10 342 338 338 341
(E)-pent-2-ene C5 H10 339 334 334 338
cyclopentanol C5 H10 O 338 327 327 333

S0 corr (J/mol K)
3-methylbutan-2-one C5 H10 O 366 358 358 368
thiane C5 H10 S 323 318 318 323 323 323
diethyl carbonate C5 H10 O3 440 426 426 440
(1R,2S)-1,2-dimethylcyclopropane C5 H10 315 310 310 315 315
(1R,2R)-1,2-dimethylcyclopropane C5 H10 314 309 309 314 314
ethylcyclopropane C5 H10 322 318 318 322 322
1-methylcyclobutane C5 H10 306 301 301 306
2-methylbut-1-ene C5 H10 337 333 333 337

281
2-methylbut-2-ene C5 H10 332 328 328 331 332
3-methylthiolane 1,1-dioxide C5 H10 O2 S 372 365 365 375
2-methylbutanal C5 H10 O 376 369 369 376
2-methylthiolane C5 H10 S 329 329 335
1-bromopentane C5 H11 Br 408 401 401 407
1-chloro-3-methylbutane C5 H11 Cl 382 375 375 382
1-chloropentane C5 H11 Cl 397 389 389 396
1-methylpyrrolidine C5 H11 N 328 324 324 329
piperidine C5 H11 N 310 305 305 310
1-fluoro-2-methylbutane C5 H11 F 372 365 365 371
1-bromo-3-methylbutane C5 H11 Br 395 388 388 395

S0 corr (J/mol K)
(2S)-1-bromo-2-methylbutane C5 H11 Br 395 388 388 395
(2R)-1-bromo-2-methylbutane C5 H11 Br 395 388 388 395
1-bromo-2,2-dimethylpropane C5 H11 Br 376 367 368 376
2-bromo-3-methylbutane C5 H11 Br 380 372 372 380
2-fluoro-2-methylbutane C5 H11 F 358 350 350 359
1-fluoropentane C5 H11 F 386 379 379 385

282
N-tert-butylformamide C5 H11 NO 369 387 387 369
pentane-1,5-diol C5 H12 O2 425 418 418 426
pentan-1-ol C5 H12 O 393 386 386 393
2-methylbutan-1-ol C5 H12 O 377 371 371 378
pentan-3-ol C5 H12 O 377 369 369 377
2-(2-methoxyethoxy)ethanol C5 H12 O3 470 457 457 469
2-methylbutane C5 H12 341 336 336 342
pentane C5 H12 355 349 349 355 355 355±1
1-ethoxypropane C5 H12 O 392 385 385 392
neopentane C5 H12 326 319 319 327

S0 corr (J/mol K)
1-methoxybutane C5 H12 O 392 385 385 391
2-methoxy-2-methylpropane C5 H12 O 367 364 364 367
3-methylbutane-1-thiol C5 H12 S 395 387 387 394
(2R)-pentan-2-ol C5 H12 O 378 371 371 378
(2S)-pentan-2-ol C5 H12 O 376 370 370 377
ethoxymethoxyethane C5 H12 O2 427 419 419 426
2,2-dimethylpropan-1-ol C5 H12 O 361 353 353 362

283
2-propoxyethanol C5 H12 O2 431 421 421 431
1-methylsulfanylbutane C5 H12 S 412 404 404 412
2-methoxybutane C5 H12 O 374 374 379
2,2-dimethylpropane-1,3-diol C5 H12 O2 390 382 382 391
pentane-2,4-diol C5 H12 O2 398 389 389 400
pentane-2-thiol C5 H12 S 386 386 394 394±1
N-ethylpropan-1-amine C5 H13 N 386 379 379 386
N-ethyl-N-methylethanamine C5 H13 N 375 375 381
2-[2-hydroxyethyl(methyl)amino]ethanol C5 H13 NO2 451 451 467
pentan-1-amine C5 H13 N 393 386 386 393

S0 corr (J/mol K)
pentane-1,5-diamine C5 H14 N2 431 422 422 431
1,2,3,4,5,6-hexafluorobenzene C6 F6 403 391 391 403
1,2,3,4,5,6-hexachlorobenzene C6 Cl6 460 446
1,2,4-trichlorobenzene C6 H3 Cl3 378 369 369 378
1,2,3-trichlorobenzene C6 H3 Cl3 376 368 368 376
1,3,5-trichlorobenzene C6 H3 Cl3 379 370 370 379 378
1,2-dibromobenzene C6 H4 Br2 371 363 364 371
1,2-dichlorobenzene C6 H4 Cl2 348 341 341 348

284
1,2-difluorobenzene C6 H4 F2 326 320 320 326
1,3-difluorobenzene C6 H4 F2 326 319 319 325 325
1,3-dibromobenzene C6 H4 Br2 373 365 366 372
1-chloro-2-nitrobenzene C6 H4 ClNO2 366 358 358 365
1,4-difluorobenzene C6 H4 F2 314 308 308 314
cyclohexa-2,5-diene-1,4-dione C6 H4 O2 332 327 327 332 332 332
3-chlorophenol C6 H5 ClO 343 336 336 342

S0 corr (J/mol K)
bromobenzene C6 H5 Br 331 325 325 331
chlorobenzene C6 H5 Cl 319 314 314 319 319 319
fluorobenzene C6 H5 F 302 297 297 301 301
nitrobenzene C6 H5 NO2 352 345 345 350
4-chlorophenol C6 H5 ClO 343 337 337 342 342
2-chloroaniline C6 H6 ClN 345 338 338 344
benzene-1,3-diol C6 H6 O2 337 330 330 335
benzene C6 H6 268 264 264 268 268 268

285
benzenethiol C6 H6 S 340 328 328 335 334
phenol C6 H6 O 312 308 308 312 312
4-nitroaniline C6 H6 N2 O2 384 374 374 382
4-chloroaniline C6 H6 ClN 344 337 337 343
benzene-1,2-diol C6 H6 O2 338 333 333 336 336
benzene-1,4-diol C6 H6 O2 338 333 333 336 337
2-methylpyridine C6 H7 N 328 321 321 329
4-methylpyridine C6 H7 N 335 304 304 335 309
aniline C6 H7 N 316 311 311 316
3-methylpyridine C6 H7 N 309 304 304 309
dimethyl (Z)-but-2-enedioate C6 H8 O4 483 468 468 487

S0 corr (J/mol K)
phenylhydrazine C6 H8 N2 352 346 346 352
cyclohexa-1,4-diene C6 H8 306 301 301 305 305
cyclohexa-1,3-diene C6 H8 303 298 298 303 303
1-methylcyclopenta-1,3-diene C6 H8 313 308 308 313
2,3-dimethylthiophene C6 H8 S 348 338 338 347 347
benzene-1,4-diamine C6 H8 N2 342 337 337 340 341 341
hex-1-yne C6 H10 369 361 361 370
3,3-dimethylbut-1-yne C6 H10 342 333 333 344

286
cyclohexanone C6 H10 O 333 327 327 333
cyclohexene C6 H10 309 304 304 309
diethyl oxalate C6 H10 O4 506 487 487 502
4-methylpent-3-en-2-one C6 H10 O 393 388 388 389
ethyl 3-oxobutanoate C6 H10 O3 471 461 461 468
2-acetyloxyethyl acetate C6 H10 O4 488 473 473 484
hexa-1,5-diene C6 H10 342 336 336 342 342 342±1
4-methylpenta-1,3-diene C6 H10 357 352 352 356 356
(3E)-2-methylpenta-1,3-diene C6 H10 353 347 347 352 352
1-methylcyclopentene C6 H10 322 317 317 322
3-methylcyclopentene C6 H10 319 314 314 319

S0 corr (J/mol K)
4-methylcyclopentene C6 H10 318 313 313 319 319
1,2-hexadiene C6 H10 369 362 362 369
(3Z)-1,3-hexadiene C6 H10 362 362
(3E)-1,3-hexadiene C6 H10 365 360 360 365 365
(4Z)-hexa-1,4-diene C6 H10 375 370 370 373
(4E)-hexa-1,4-diene C6 H10 367 362 362 367
2,3-hexadiene C6 H10 366 359 359 365
(2E,4E)-hexa-2,4-diene C6 H10 358 353 353 357 358

287
(2Z,4E)-hexa-2,4-diene C6 H10 339 335 335 339 339 339
(2Z,4Z)-hexa-2,4-diene C6 H10 339 335 335 339
3-methylpenta-1,2-diene C6 H10 363 356 356 363
4-methyl-1,2-pentadiene C6 H10 359 351 351 358 358 358
(3Z)-3-methylpenta-1,3-diene C6 H10 361 355 355 360
(3Z)-2-methylpenta-1,3-diene C6 H10 355 352 352 353
(3E)-3-methylpenta-1,3-diene C6 H10 361 355 355 360
2-methyl-2,3-pentadiene C6 H10 357 350 350 356
3-methylidenepent-1-ene C6 H10 357 357 362

S0 corr (J/mol K)
2,3-dimethylbuta-1,3-diene C6 H10 352 347 347 351
hex-2-yne C6 H10 356 348 348 356 355 355
hex-3-yne C6 H10 379 334 334 342 341 341
3-methyl-1-pentyne C6 H10 357 349 349 358 357
4-methyl-1-pentyne C6 H10 355 347 347 356
4-methylpent-2-yne C6 H10 372 366 366 372
(2R)-2-hydroxypropyl acrylate C6 H10 O3 458 450 450 458
(E)-2-methylpent-2-enal C6 H10 O 393 387 387 393

288
propyl prop-2-enoate C6 H10 O2 435 428 428 435
4-methylpentanenitrile C6 H11 N 392 385 385 392
azepan-2-one C6 H11 NO 354 349 349 355
hexanenitrile C6 H11 N 405 398 398 405
N-prop-2-enylprop-2-en-1-amine C6 H11 N 408 400 400 407
hexan-2-one C6 H12 O 426 420 420 426
1-ethenoxybutane C6 H12 O 415 408 408 415
cyclohexane C6 H12 297 293 293 298
4-hydroxy-4-methylpentan-2-one C6 H12 O2 420 412 412 421
ethyl butanoate C6 H12 O2 454 438 438 454
hexanoic acid C6 H12 O2 447 436 436 448

S0 corr (J/mol K)
2-methylpropyl acetate C6 H12 O2 436 427 427 435
tert-butyl acetate C6 H12 O2 399 390 390 399
pentyl formate C6 H12 O2 455 444 444 455
[(2S)-butan-2-yl] acetate C6 H12 O2 440 425 425 439
cyclohexanol C6 H12 O 336 330 330 337
hex-1-ene C6 H12 371 365 365 371
3,3-dimethylbutan-2-one C6 H12 O 387 377 377 388
butyl acetate C6 H12 O2 436 425 425 436

289
4-methylpentan-2-one C6 H12 O 401 401 405
2-ethoxyethyl acetate C6 H12 O3 488 478 478 487
(E)-hex-2-ene C6 H12 379 372 372 378
methylcyclopentane C6 H12 339 332 332 341
1-ethyl-1-methylcyclopropane C6 H12 349 342 342 349
(1S,2R)-1-ethyl-2-methylcyclopropane C6 H12 353 346 346 353
(1R,2S)-1-ethyl-2-methylcyclopropane C6 H12 354 347 347 354
1-cyclopropylpropane C6 H12 362 356 356 362
isopropylcyclopropane C6 H12 349 343 343 350
(1R,2S)-1,2-dimethylcyclobutane C6 H12 333 326 326 333
(1R,2R)-1,2-dimethylcyclobutane C6 H12 335 329 329 335

S0 corr (J/mol K)
cis-1,3-dimethylcyclobutane C6 H12 335 329 329 335
trans-13-dimethylcyclobutane C6 H12 335 328 328 335
ethylcyclobutane C6 H12 346 339 339 345
(Z)-hex-2-ene C6 H12 380 374 374 379
(Z)-hex-3-ene C6 H12 379 374 374 378
(E)-hex-3-ene C6 H12 376 370 370 375
2-methylpent-1-en C6 H12 374 368 368 374
3-methylpent-1-ene C6 H12 370 363 363 369

290
4-methylpent-1-ene C6 H12 372 365 365 371
(Z)-4-methylpent-2-ene C6 H12 370 364 364 370
(E)-4-methylpent-2-ene C6 H12 367 360 360 367
2-methylpent-2-en C6 H12 373 367 367 371
(Z)-3-methylpent-2-ene C6 H12 373 365 365 372
(E)-3-methylpent-2-ene C6 H12 375 370 370 374
2,3-dimethylbut-1-ene C6 H12 364 358 358 364
2-ethylbut-1-ene C6 H12 373 366 366 373
propyl propanoate C6 H12 O2 437 437 445

S0 corr (J/mol K)
cyclohexanamine C6 H13 N 338 331 331 338
1-bromohexane C6 H13 Br 448 440 440 448
3-fluorohexane C6 H13 F 412 404 404 411
1-fluorohexane C6 H13 F 426 417 417 425
4-ethylmorpholine C6 H13 NO 373 365 365 373
(4S)-2-methylpentane-2,4-diol C6 H14 O2 419 409 409 420
3-methylpentan-1-ol C6 H14 O 420 412 412 421
1-ethoxybutane C6 H14 O 433 424 424 432

291
2-(2-ethoxyethoxy)ethanol C6 H14 O3 510 496 496 510
1-methoxy-2-(2-methoxyethoxy)ethane C6 H14 O3 510 497 497 509
2-propan-2-yloxypropane C6 H14 O 400 391 391 401
2-butoxyethanol C6 H14 O2 470 459 459 469
hexane C6 H14 395 388 388 395
(2S)-2,6-diaminohexanoic acid C6 H14 N2 O2 513 503 503 513
1-propoxypropane C6 H14 O 433 424 424 433
hexan-1-ol C6 H14 O 432 423 423 432
2-ethoxy-2-methylpropane C6 H14 O 414 375 375 411
2-methoxy-2-methyl-butane C6 H14 O 401 392 392 401
2-propan-2-ylsulfanylpropane C6 H14 S 427 418 418 429

S0 corr (J/mol K)
2-[2-(2-hydroxyethoxy)ethoxy]ethanol C6 H14 O4 546 531 531 543
hexane-1-thiol C6 H14 S 449 439 439 448
hexane-2-thiol C6 H14 S 434 424 424 433
3-methylpentane C6 H14 380 372 372 380
2-methylpentane C6 H14 383 375 375 383
2,2-dimethylbutane C6 H14 365 357 357 366
2,3-dimethylbutane C6 H14 369 363 363 369
2-ethylbutan-1-ol C6 H14 O 411 411

292
hexan-3-ol C6 H14 O 417 408 408 417
1-methoxypentane C6 H14 O 432 424 424 432
1-methylsulfanylpentane C6 H14 S 453 442 442 452
2-methylpentane-1,3-diol C6 H14 O2 436 427 427 437
1-propylsulfanylpropane C6 H14 S 455 443 443 454
N-propan-2-ylpropan-2-amine C6 H15 N 397 388 388 398
N-propylpropan-1-amine C6 H15 N 433 424 424
2,2’,2”-nitrilotriethanol C6 H15 NO3 512 512
N,N-diethylethanamine C6 H15 N 408 408
N,N-dimethylbutan-1-amine C6 H15 N 411 411
benzonitrile C7 H5 N 323 317 317 323

S0 corr (J/mol K)
trichloromethylbenzene C7 H5 Cl3 420 407 407 420
trifluoromethylbenzene C7 H5 F3 390 384 384 386
benzoyl chloride C7 H5 ClO 374 366 366 373
2,4-dichloro-1-methylbenzene C7 H6 Cl2 381 371 371 380
1,2-dichloro-4-methylbenzene C7 H6 Cl2 398 386 386 401
benzaldehyde C7 H6 O 341 336 336 341 341
dichloromethylbenzene C7 H6 Cl2 393 384 384 393
2-hydroxybenzaldehyde C7 H6 O2 353 348 348 352

293
1-chloro-2-methyl-benzene C7 H7 Cl 350 343 343 350
1-chloro-4-methylbenzene C7 H7 Cl 341 334 334 367
1-fluoro-2-methyl-benzene C7 H7 F 344 336 336 343
1-chloro-3-methylbenzene C7 H7 Cl 365 334 334 365
1-fluoro-3-methylbenzene C7 H7 F 364 353 353 329
1-fluoro-4-methylbenzene C7 H7 F 356 323 323 356
chloromethylbenzene C7 H7 Cl 365 360 360 366
1-bromo-4-methyl-benzene C7 H7 Br 353 345 346 352
1-methyl-4-nitrobenzene C7 H7 NO2 379 371 371 377

S0 corr (J/mol K)
benzamide C7 H7 NO 363 359 359 365
2-methylphenol C7 H8 O 346 339 339 344
methoxybenzene C7 H8 O 351 345 345 350
toluene C7 H8 310 305 305 337
2-methoxyphenol C7 H8 O2 380 372 372 379
phenylmethanol C7 H8 O 341 333 333 362

294
cyclohepta-1,3,5-triene C7 H8 315 311 311 315
methylsulfanylbenzene C7 H8 S 373 370 370 373
phenylmethanethiol C7 H8 S 373 366 366 373
2-methylaniline C7 H9 N 346 339 339 345
N-methylaniline C7 H9 N 356 349 349 356
2,4-dimethylpyridine C7 H9 N 330 324 324 330
phenylmethanamine C7 H9 N 359 352 352 359

S0 corr (J/mol K)
3-ethylpyridine C7 H9 N 363 356 356 363
bicyclo[2.2.1]hept-2-ene C7 H10 306 300 300 306
cyclohex-3-ene-1-carbaldehyde C7 H10 O 362 362
2,3,5-trimethylthiophene C7 H10 S 370 359 359 369
hept-1-yne C7 H12 410 400 400 410
diethyl propanedioate C7 H12 O4 545 523 523 546
1-ethylcyclopent-1-ene C7 H12 361 355 355 362
1,2-dimethylcyclopent-1-ene C7 H12 355 349 349 355

295
(3R,4R)-3,4-dimethylcyclopent-1-ene C7 H12 343 336 336 344
(3R,4S)-3,4-dimethylcyclopent-1-ene C7 H12 349 340 340 349
(3R,5S)-3,5-dimethylcyclopent-1-ene C7 H12 348 341 341 348
(3R,5R)-3,5-dimethylcyclopent-1-ene C7 H12 349 341 341 349
hept-2-yne C7 H12 396 387 387 396
hept-3-yne C7 H12 381 372 372 381
3-methylhex-1-yne C7 H12 396 386 386 396

S0 corr (J/mol K)
4-methylhex-1-yne C7 H12 396 387 387 396
5-methylhex-1-yne C7 H12 396 386 386 396
4-methylhex-2-yne C7 H12 412 405 405 413
5-methylhex-2-yne C7 H12 413 404 404 410
3-ethylpent-1-yne C7 H12 397 388 388 397
3,3-dimethylpent-1-yne C7 H12 380 370 370 381

296
4,4-dimethylpent-2-yne C7 H12 396 388 388
cycloheptene C7 H12 335 328 328 335
2-methylhex-3-yne C7 H12 402 397 397 403
bicyclo[2.2.1]heptane C7 H12 314 309 309 314
2-methylpropyl prop-2-enoate C7 H12 O2 454 453 461
ethenyl 2,2-dimethylpropanoate C7 H12 O2 445 437 437 446
2,4-dimethylpentan-3-one C7 H14 O 422 413 413 422
heptan-2-one C7 H14 O 466 459 459 466
heptan-3-one C7 H14 O 463 452 452 462
(1R,3S)-3-methylcyclohexan-1-ol C7 H14 O 361 353 353 362
(1S,3R)-3-methylcyclohexan-1-ol C7 H14 O 364 355 355 364

S0 corr (J/mol K)
pentyl acetate C7 H14 O2 476 464 464 476
hept-1-ene C7 H14 411 404 404 411
cycloheptane C7 H14 326 321 321 326
methyl hexanoate C7 H14 O2 495 478 478 495
heptan-4-one C7 H14 O 463 452 452 475
methylcyclohexane C7 H14 341 334 334 341
heptanoic acid C7 H14 O2 487 474 474 486
3-methyl-1-butyl acetate C7 H14 O2 486 467 467 484

297
ethylcyclopentane C7 H14 371 362 362 371
1,1-dimethylcyclopentane C7 H14 353 344 344 354
(1R,2S)-1,2-dimethylcyclopentane C7 H14 355 347 347 356
(1R,2R)-1,2-dimethylcyclopentane C7 H14 363 355 355 364
(1R,3S)-1,3-dimethylcyclopentane C7 H14 362 355 355 362
(1R,3R)-1,3-dimethylcyclopentane C7 H14 363 358 358 362
(2Z)-hept-2-ene C7 H14 422 416 416 422
(2E)-hept-2-ene C7 H14 419 412 412 419
(3Z)-hept-3-ene C7 H14 423 415 415 423
(3E)-hept-3-ene C7 H14 419 411 411 419
2-methylhex-1-ene C7 H14 414 405 405 414

S0 corr (J/mol K)
3-methylhex-1-ene C7 H14 412 403 403 411
4-methylhex-1-ene C7 H14 413 405 405 413
5-methylhex-1-ene C7 H14 412 403 403 411
2-methylhex-2-ene C7 H14 412 405 405 412
(2Z)-3-methylhex-2-ene C7 H14 411 403 403 409
(2E)-3-methylhex-2-ene C7 H14 411 404 404 411

298
2-ethylpent-1-ene C7 H14 411 402 402 411
3-ethylpent-1-ene C7 H14 414 405 405 414
2,3-dimethylpent-1-ene C7 H14 402 393 393 402

S0 corr (J/mol K)
3-ethylpent-2-ene C7 H14 410 402 402 408
(2Z)-3,4-dimethylpent-2-ene C7 H14 410 393 393 410
(2E)-4,4-dimethylpent-2-ene C7 H14 388 365 365 388
2-methyl-3-methylidenepentane C7 H14 400 389 389 399

299
2,3,3-trimethylbut-1-ene C7 H14 389 376 376 390
(2E)-3,4-dimethylpent-2-ene C7 H14 410 393 393 410
1-bromoheptane C7 H15 Br 489 478 479 488
1-fluoroheptane C7 H15 F 466 456 456 465
N-methylcyclohexylamine C7 H15 N 379 371 371 379
(2R)-heptan-2-ol C7 H16 O 458 448 448 458
(3R)-heptan-3-ol C7 H16 O 457 447 447 457
heptane C7 H16 436 427 427 435
heptan-1-ol C7 H16 O 472 462 462 472
3-ethylpentan-3-ol C7 H16 O 439 425 425 441
2,4-dimethylpentan-3-ol C7 H16 O 430 417 417 431

S0 corr (J/mol K)
heptane-1-thiol C7 H16 S 490 477 477 488
3-methylhexane C7 H16 424 416 416 424
3,3-dimethylpentane C7 H16 404 395 395 405
2-methylhexane C7 H16 423 414 414 423
2,2,3-trimethylbutane C7 H16 394 392 392 397

300
3-ethylpentane C7 H16 418 410 410 418
(3S)-3-methylhexane C7 H16 424 416 416 424
ethynylbenzene C8 H6 333 325 325 334
indole C8 H7 N 331 325 325 331
1-phenylethanone C8 H8 O 374 367 367 373
phenyl acetate C8 H8 O2 419 414 414 417
methyl benzoate C8 H8 O2 406 396 396 406
methyl 2-hydroxybenzoate C8 H8 O3 434 397 397 433
ethenylbenzene C8 H8 356 345 345 354
cyclooctatetraene C8 H8 336 327 327 336
3-methylbenzaldehyde C8 H8 O 378 378 385

S0 corr (J/mol K)
1-chloro-2,3-dimethylbenzene C8 H9 Cl 375 366 366 377
4-chloro-1,2-dimethylbenzene C8 H9 Cl 361 353 353 361
2,4-dimethylphenol C8 H10 O 368 388 388 366
ethylbenzene C8 H10 369 365 365 367

301
1,2-dimethylbenzene C8 H10 341 333 333 341
1-phenylethanol C8 H10 O 385 377 377 385
2-ethylphenol C8 H10 O 383 375 375 380
ethoxybenzene C8 H10 O 391 384 384 391
2-phenylethanol C8 H10 O 400 390 390 400
4-ethylphenol C8 H10 O 381 381 388
2,3-dimethylphenol C8 H10 O 374 374 394
2,4-dimethylaniline C8 H11 N 368 383 383 393
N,N-dimethylaniline C8 H11 N 388 381 381 390

S0 corr (J/mol K)
N-ethylaniline C8 H11 N 396 387 387 396
2,4,6-trimethylpyridine C8 H11 N 391 379 379 391
2-ethylaniline C8 H11 N 382 373 381
(1Z,5Z)-cycloocta-1,5-diene C8 H12 351 344 344 351
4-ethenylcyclohex-1-ene C8 H12 367 359 359 367
oct-1-yne C8 H14 445 432 432 447
oct-3-yne C8 H14 455 448 448 456
oct-4-yne C8 H14 460 454 454 422

302
3-ethyl-3-methylpent-1-yne C8 H14 417 405 405 418
cyclooctene C8 H14 355 348 348 355
octan-2-one C8 H16 O 506 497 497 506
octanoic acid C8 H16 O2 528 514 514 528
4-methylpentan-2-yl acetate C8 H16 O2 521 502 502 520
cyclooctane C8 H16 376 371 371 378
2-methylpropyl 2-methylpropanoate C8 H16 O2 497 486 486 497
2-(2-ethoxyethoxy)ethyl acetate C8 H16 O4 608 606
propylcyclopentane C8 H16 411 401 401 412
1-ethyl-1-methylcyclopentane C8 H16 391 382 382 393
(1S,2R)-1-ethyl-2-methylcyclopentane C8 H16 393 384 384 393

S0 corr (J/mol K)
(1R,2R)-1-ethyl-2-methylcyclopentane C8 H16 391 382 382 391
(1S,3R)-1-ethyl-3-methylcyclopentane C8 H16 400 391 391 400
(1S,3S)-1-ethyl-3-methylcyclopentane C8 H16 400 392 392 400
1,1,2-trimethylcyclopentane C8 H16 379 369 369 380
1,1,3-trimethylcyclopentane C8 H16 383 372 372 386
(1R,3R)-1,2,3-trimethylcyclopentane C8 H16 385 374 374 385
(1S,2R)-1,2,4-trimethylcyclopentane C8 H16 383 373 373 383
1-ethyl-3-methylcyclopentane C8 H16 400 393 393 400

303
ethylcyclohexane C8 H16 380 372 372 380
1,1-dimethylcyclohexane C8 H16 363 354 354 364
(1R,2S)-1,2-dimethylcyclohexane C8 H16 366 358 358 366
(1S,2S)-1,2-dimethylcyclohexane C8 H16 367 358 358 367
(1R,3S)-1,3-dimethylcyclohexane C8 H16 369 361 361 370
(1R,4R)-1,4-dimethylcyclohexane C8 H16 367 358 358 367
oct-1-ene C8 H16 465 454 454 465
(2Z)-oct-2-ene C8 H16 463 453 453 460
(2E)-oct-2-ene C8 H16 460 449 449 458

S0 corr (J/mol K)
(3Z)-oct-3-ene C8 H16 461 452 452 460
(3E)-oct-3-ene C8 H16 458 449 449 458
(4Z)-oct-4-ene C8 H16 461 454 454 462
(4E)-oct-4-ene C8 H16 458 450 450 458
2-methylhept-1-ene C8 H16 457 447 447 457
(4R)-4-methylhept-1-ene C8 H16 450 441 441 449

304
(2Z)-3-methylhept-2-ene C8 H16 452 442 442 452
(2E)-3-methylhept-2-ene C8 H16 456 448 448 455

S0 corr (J/mol K)

305
3-methylideneheptane C8 H16 453 443 443 452
3-ethylhex-1-ene C8 H16 450 440 440 450
4-ethylhex-1-ene C8 H16 450 440 440 450
2,3-dimethylhex-1-ene C8 H16 439 428 428 439
3,5-dimethyl-1-hexene C8 H16 435 424 424 435

S0 corr (J/mol K)
(2Z)-3-ethylhex-2-ene C8 H16 449 439 439 449
(2E)-3-ethylhex-2-ene C8 H16 450 439 439 449
(2Z)-4-ethylhex-2-ene C8 H16 446 437 437 445
(2E)-4-ethylhex-2-ene C8 H16 445 435 435 445

306
(2Z)-3,4-dimethylhex-2-ene C8 H16 437 429 429 438
(2E)-3,4-dimethylhex-2-ene C8 H16 441 433 433 442
(2E)-4,5-dimethylhex-2-ene C8 H16 422 422 432
3-ethyl-3-hexene C8 H16 450 440 440 449

S0 corr (J/mol K)
4-methyleneheptane C8 H16 456 445 445 461

307
2-methyl-3-methylenehexane C8 H16 439 428 428 438
3-methyl-4-methylidenehexane C8 H16 437 427 427 437
2-methyl-4-methylidenehexane C8 H16 443 430 430 444
3-ethyl-2-methylpent-1-ene C8 H16 441 433 433 440
2,3,3-trimethylpent-1-ene C8 H16 421 411 411 422

S0 corr (J/mol K)
(2Z)-3-ethyl-4-methylpent-2-ene C8 H16 437 425 425 435
(2E)-3-ethyl-4-methylpent-2-ene C8 H16 434 424 424 433
(2E)-3,4,4-trimethylpent-2-ene C8 H16 419 410 410 418
2,4-dimethyl-3-methylidenepentane C8 H16 429 416 416 429
2-ethyl-3,3-dimethylbut-1-ene C8 H16 417 406 406 417

308
1-chlorooctane C8 H17 Cl 518 506 506 517
1-bromooctane C8 H17 Br 529 517 517 528
1-fluorooctane C8 H17 F 507 495 495 505
octan-1-ol C8 H18 O 512 500 500 511
(2R)-2-ethylhexan-1-ol C8 H18 O 497 487 487 496
(2R)-octan-2-ol C8 H18 O 498 487 487 498
octane C8 H18 476 466 466 475
3-methylheptane C8 H18 465 455 455 465
2,2,4-trimethylpentane C8 H18 429 418 418 429
1-butoxybutane C8 H18 O 514 502 502 513

S0 corr (J/mol K)
2-methyl-2-[(2-methylpropan-2- C8 H18 O 442 427 427 443
yl)oxy]propane
2-tert-butyldisulfanyl-2-methylpropane C8 H18 S2 515 495 495 514
2-tert-butylsulfanyl-2-methylpropane C8 H18 S 460 443 443 460
1-butylsulfanylbutane C8 H18 S 536 521 521 534
1-ethoxy-2-(2-ethoxyethoxy)ethane C8 H18 O3 587 573 573 585
1,2-bis(2-methoxyethoxy)ethane C8 H18 O4 630 611 611 629

309
3-ethyl-3-methylpentane C8 H18 435 422 422 435
3-ethylhexane C8 H18 453 441 441 452
3-ethyl-2-methylpentane C8 H18 444 434 434 444
2,2-dimethylhexane C8 H18 443 427 427 446

S0 corr (J/mol K)
2,2,3,3-tetramethylbutane C8 H18 391 391
N-butylbutan-1-amine C8 H19 N 514 502 502 513
tetraethoxysilane C8 H20 O4 Si 686
isoquinoline C9 H7 N 342 335 335 342
quinoline C9 H7 N 341 334 334 341
quinolin-8-ol C9 H7 NO 360 352 352 359

310
1H-indene C9 H8 333 326 326 333
2-methyl-1-benzofuran C9 H8 O 360 351 351
prop-1-en-2-ylbenzene C9 H10 378 372 372 377
ethyl benzoate C9 H10 O2 445 434 434 445
2,3-dihydro-1H-indene C9 H10 343 336 336 343
(1Z)-prop-1-en-1-ylbenzene C9 H10 380 373 373 380
prop-2-en-1-ylbenzene C9 H10 396 387 387 394
1-ethenyl-3-methylbenzene C9 H10 402 393 393 400
1-ethenyl-2-methylbenzene C9 H10 379 370 370 379
(1E)-prop-1-en-1-ylbenzene C9 H10 395 376 376 391
[(E)-prop-1-enyl]benzene C9 H10 395 391

S0 corr (J/mol K)
(2S)-2-amino-3-phenylpropanoic acid C9 H11 NO2 463 454 454 464
(1-methylethyl)benzene C9 H12 390 380 380 389
1,3,5-trimethylbenzene C9 H12 353 345 345 353
2-propan-2-ylphenol C9 H12 O 407 398 398 405
3-phenylpropan-1-ol C9 H12 O 441 431 431 442
1-ethyl-2-methylbenzene C9 H12 391 380 380 390

311
propylbenzene C9 H12 400 391 391 400
1-phenylpropan-1-ol C9 H12 O 422 421
1,3-diacetyloxypropan-2-yl acetate C9 H14 O6 660
non-1-yne C9 H16 490 478 478 490
non-2-yne C9 H16 507 493 493 503
non-3-yne C9 H16 494 484 484 489
non-4-yne C9 H16 504 493 493 492
7-methyloct-3-yne C9 H16 480 469 469 479
2,6-dimethylhept-3-yne C9 H16 465 461 461 466

S0 corr (J/mol K)
5,5-dimethylhept-3-yne C9 H16 432 458 458
nonanoic acid C9 H18 O2 568 553 553 568
2,6-dimethylheptan-4-one C9 H18 O 502 490 490 503
nonan-5-one C9 H18 O 543 529 529 542
methyl octanoate C9 H18 O2 576 555 555 575
butylcyclopentane C9 H18 449 435 435 452
(2-methylpropyl)cyclopentane C9 H18 440 426 426 441
butan-2-ylcyclopentane C9 H18 433 420 420 433

312
(2-methyl-2-propanyl)cyclopentane C9 H18 422 410 410 424
(1S,2R)-1-methyl-2-propylcyclopentane C9 H18 431 420 420 432
(1S,2S)-1-methyl-2-propylcyclopentane C9 H18 441 429 429 443
(1S,3R)-1-methyl-3-propylcyclopentane C9 H18 441 431 431 441
(1S,3S)-1-methyl-3-propylcyclopentane C9 H18 435 433 433 441
(1R,2R)-1-methyl-2-(propan-2- C9 H18 421 409 409 419
yl)cyclopentane
(1S,2R)-1-methyl-2-(propan-2- C9 H18 416 405 405 416
yl)cyclopentane
(1R,3S)-1-methyl-3-(propan-2- C9 H18 427 417 417 427
yl)cyclopentane
S0 corr (J/mol K)
(1R,3R)-1-methyl-3-(propan-2- C9 H18 421 413 413 421
yl)cyclopentane
(1R,2S)-1,2-diethylcyclopentane C9 H18 428 416 416 428
(1S,2S)-1,2-diethylcyclopentane C9 H18 429 418 418 429
(1R,3S)-1,3-diethylcyclopentane C9 H18 440 428 428 440
(1S,3S)-1,3-diethylcyclopentane C9 H18 440 427 427 439
1-bromononane C9 H19 Br 570 556 556 568
1-fluorononane C9 H19 F 547 534 534 546

313
nonane C9 H20 516 505 505 516
2-methyloctane C9 H20 504 492 492 503
nonan-1-ol C9 H20 O 553
N,N-dipropylpropan-1-amine C9 H21 N 523 523
1-bromonaphthalene C10 H7 Br 384 374 375 384
1-chloronaphthalene C10 H7 Cl 373 364 364 372
2-chloronaphthalene C10 H7 Cl 374 365 365 373
azulene C10 H8 349 343 343 348
naphthalene C10 H8 332 324 324 332
1-methylisoquinoline C10 H9 N 363 354 354 363
2-methylquinoline C10 H9 N 379 369 369 378

S0 corr (J/mol K)
1,4-bis(ethenyl)benzene C10 H10 418 416
1-methyl-1H-indene C10 H10 363 363
2-methyl-1H-indene C10 H10 367 366
1,2,3,4-tetrahydronaphthalene C10 H12 364 355 355 364
1-methoxy-4-[(E)-prop-1-enyl]benzene C10 H12 O 447 447
1,2,3,4-tetramethylbenzene C10 H14 402 388 388 427
tert-butylbenzene C10 H14 406 395 395 406
1,2,4,5-tetramethylbenzene C10 H14 372 363 363 372

314
2-tert-butylphenol C10 H14 O 422 412 422
2-methyl-5-propan-2-ylphenol C10 H14 O 448 434 445
1-methyl-4-propan-2-ylbenzene C10 H14 411 425 425 411
butylbenzene C10 H14 444 434 434 444
N,N-diethylaniline C10 H15 N 459 448 448 459
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one C10 H16 O 409 396 396 410
trans-decahydronaphthalene C10 H18 379 370 370 380
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene C10 H18 377 367 367 377
1,10-dichlorodecane C10 H20 Cl2 638 622 637
[(2S)-2-ethylhexyl] acetate C10 H20 O2 600 579 579 599
1-bromodecane C10 H21 Br 610 595 595 609

S0 corr (J/mol K)
1-fluorodecane C10 H21 F 587 573 573 586
decane C10 H22 557 543 543 556
3-methyl-1-(3-methylbutoxy)butane C10 H22 O 569 554 554 569
1-pentoxypentane C10 H22 O 595 580 580 594
decan-1-ol C10 H22 O 593 578 578 593
decane-1-thiol C10 H22 S 611 594 594 608
2-methylnonane C10 H22 544 531 531 543
1-methylnaphthalene C11 H10 364 356 356 364

315
2-methylnaphthalene C11 H10 365 356 356 365
1-methyl-1,2,3,4-tetrahydronaphthalene C11 H14 393
undecanenitrile C11 H21 N 607 592 592 606
methyl decanoate C11 H22 O2 656 633 655
1-fluoroundecane C11 H23 F 628 612 612 626
undecane C11 H24 597 582 582 596
2-methyldecane C11 H24 584 569 569 584
1,2-dihydroacenaphthylene C12 H10 376 367 367 375
phenoxybenzene C12 H10 O 416 406 406 441
1,1’-biphenyl C12 H10 394 385 385 393
2-ethylnaphthalene C12 H12 417 405 405 417

S0 corr (J/mol K)
1-ethylnaphthalene C12 H12 411 399 399 410
cyclohexylbenzene C12 H16 422 410 410 421
1,2,3,4,5,6-hexamethylbenzene C12 H18 488 458 458
dodecanenitrile C12 H23 N 648 631 631 646
1-bromododecane C12 H25 Br 690 673 689
1-fluorododecane C12 H25 F 668 650 650 666
dodecane C12 H26 638 621 621 637
dodecan-1-ol C12 H26 O 674 656 656 673

316
dodecane-1-thiol C12 H26 S 690 672 688
N,N-dibutylbutan-1-amine C12 H27 N 640
acridine C13 H9 N 396 385 385 395
9H-fluorene C13 H10 388 377 377 387
di(phenyl)methanone C13 H10 O 451 440 440 451
phenylmethylbenzene C13 H12 456 441 441 454
methyl dodecanoate C13 H26 O2 737
tridecane C13 H28 678 660
anthracene C14 H10 398 387 387 398
phenanthrene C14 H10 399 388 388 399
phenylmethyl benzoate C14 H12 O2 542 526

S0 corr (J/mol K)
benzyloxymethylbenzene C14 H14 O 528 520 520 530
1-fluorotetradecane C14 H29 F 749 728 728 747
(1R,2S,4R)-1-ethyl-2,4-diisopropyl-1- C15 H30 587
methyl-cyclohexane
pentadecane C15 H32 759 738 738 757
pyrene C16 H10 408 395 395 408
fluoranthene C16 H10 415 402 402 414
1-phenylnaphthalene C16 H12 419

317
1-bromohexadecane C16 H33 Br 852
hexadecane C16 H34 800 798
tetracene C18 H12 453 438

Table S7: Statistics of a linear fit of calculated to the experimental Heat capacity at constant
volume (CV ) values according to y = ax. Uncertainties in the calculation results are used as
weights in the fit. Number of quantum calculations Nqn and the number of experimental
data points Nexp . Root mean square deviation (RMSD, J/mol K) from experimental values,
average relative deviation in % and the coefficient of determiniation R2 are given.

CBS-QB3 2123 1412 0.96 8.4 5 98.1%
G2 2039 1424 0.89 14.9 11 97.9%
G3 2042 1425 0.89 14.9 11 98.0%
G4 2009 1401 0.96 8.2 5 98.1%
W1BD 775 480 0.97 6.0 5 95.7%
W1U 672 403 0.96 5.9 5 95.2%
318
Heat capacity at constant volume in the gas phase
319
Table S8: Heat capacity at constant volume (J/mol K) from experiment and calculations in the gas phase. Outliers (exceeding
a relative tolerance of 10%) are printed in bold blue, those exceeding a relative tolerance of 20% in italic red. Experimental
CV (J/mol K)
(E)-difluorodiazene N2 F2 44.7 41.1 41.1 44.1 44.7 44.7
(Z)-difluorodiazene N2 F2 43.3 39.0 39.0 42.5 43.2 43.2
oxygen monofluoride FO 21.9 21.7 21.7 21.8 21.9 21.9
aluminium bromide oxide AlBrO 40.4 39.6 39.7 40.3
aluminium tribromide AlBr3 67.3 66.1 66.5 67.2
aluminium chloride oxide AlClO 39.3 38.5 38.5 39.2 42.9 42.9
320
trichloroalumane AlCl3 63.6±1.3 63.4 62.5 62.5 63.3 63.4 63.4
aluminium fluoride oxide AlFO 36.8 35.7 35.7 36.4 36.6 36.6
trifluoroalumane AlF3 54.2±1.1 54.0 52.2 52.2 53.6 54.0 54.0
trichloroarsane AsCl3 67.2±0.2 67.7 65.6 65.8 67.5
trifluoroarsane AsF3 56.8±1.1 57.6 52.9 54.0
beryllium bromide chloride BeBrCl 40.6 40.0 40.4 40.5
beryllium bromide fluoride BeBrF 38.4 38.0 38.4 38.3
beryllium dibromide BeBr2 41.6 40.0 41.5 41.5
beryllium chloride fluoride BeClF 37.3 37.2 37.2 37.2 40.4 40.4
beryllium dichloride BeCl2 42.7 42.7 42.7 42.8 42.9 42.9

CV (J/mol K)
beryllium difluoride BeF2 35.1 34.8 34.8 36.9 37.7 37.7
beryllium oxide BeO 21.1 20.9 20.9 21.0 21.0 21.0
beryllium selenide BeSe 23.2 22.7 22.9 23.2
beryllium sulfide BeS 22.3 22.1 22.1 22.3 22.3 22.3
oxo-oxoboranyloxy-borane B2 O3 58.6±1.2 58.2 56.1 56.1 57.8
boron nitride BN 21.2±0.4 20.9 20.9 20.9 20.9 20.9 20.9
tetrafluoroborate BF4− 60.7 57.2 57.2 59.3 60.2 60.2
tribromoborane BBr3 59.6±0.3 59.9 58.6 58.5 59.7

321
trichloroborane BCl3 54.2±0.2 54.7 53.0 53.0 54.6 54.6 54.6
trifluoroborane BF3 42.2±0.9 42.5 40.8 40.8 41.9 42.4 42.4
boron phosphide BP 22.0 21.8 21.8 22.1 22.0 22.0
bromine chloride BrCl 26.7±0.5 26.7 26.1 26.2 26.6
bromine fluoride BrF 24.7±0.5 24.8 23.7 23.7 24.4
molecular bromine Br2 27.7±0.1 27.7 27.3 27.3 27.6
bromine pentafluoride BrF5 91.5±1.8 97.4 85.8 85.5 93.1
bromo(trifluoro)silane BrF3 Si 72.4 69.6 69.6 71.7
calcium bromide chloride CaBrCl 51.2 50.8 51.1
calcium bromide fluoride CaBrF 36.6 44.5 44.7 45.0
calcium bromide CaBr2 47.7 47.2 47.7 47.7

CV (J/mol K)
calcium chloride fluoride CaClF 36.1 48.0 44.1 44.4
calcium chloride CaCl2 51.0±1.0 50.6 50.3 50.5
calcium fluoride CaF2 42.9±0.9 42.1 45.9 41.9
calcium oxide CaO 24.2±0.5 23.6 23.2 23.6
calcium selenide CaSe 27.3 27.5 27.3 27.3
calcium sulfide CaS 26.3 26.7 26.2 26.3
chlorine fluoride ClF 23.8±0.5 24.0 22.8 22.8 23.6 23.6 23.6
chlorine oxide ClO 23.6 23.3 23.3 23.2 23.2 23.2

322
molecular chlorine Cl2 25.6±0.1 25.7 25.1 25.1 25.6 25.6 25.6
chloro(trifluoro)silane SiClF3 70.5 67.7 67.7 69.8 70.2 70.2
difluorosilicon F2 Si 36.7 35.1 35.1 36.1 36.5 36.5
N-oxonitramide N2 O3 60.4±4.3 60.2 53.2 53.2 59.9 60.1 60.1
fluorine azide FN3 44.3 41.6 41.6 43.8 43.9 43.9
molecular fluorine F2 23.0±0.5 22.4 21.5 21.5 22.0 22.1 22.1
oxogermanium GeO 22.6±0.5 22.4 21.9 21.8 22.3
selenoxogermanium GeSe 26.9 26.4 26.6 26.9
sulfanylidenegermanium GeS 25.4±0.5 25.4 24.7 24.9 25.4
lithium bromide LiBr 25.5 25.2 25.6 25.5
lithium chloride LiCl 24.8 24.8 24.8 24.8 24.7 24.7

CV (J/mol K)
lithium fluoride LiF 22.5 22.2 22.2 22.4 22.8 22.8
lithium potassium KLi 28.5 28.5 28.5 28.5
lithium sodium LiNa 28.1 28.1 28.1 28.1 28.1 28.1
magnesium bromide chloride BrClMg 45.0 44.7 44.8 44.9
magnesium bromide fluoride BrFMg 42.7 42.1 42.3 42.5
magnesium dibromide MgBr2 45.9 45.3 45.7 45.7
magnesium chloride fluoride ClFMg 41.8 41.3 41.3 41.5 45.7 45.7
magnesium dichloride MgCl2 44.1 43.9 43.9 44.0 48.0 48.0

323
magnesium difluoride MgF2 39.6 38.9 38.9 39.1 43.4 43.4
magnesium oxide MgO 23.1±0.5 23.3 23.7 23.7 24.7 23.3 23.3
magnesium selenide MgSe 26.7 26.5 26.7 26.8
magnesium sulfide MgS 25.8 25.6 25.6 25.8 25.7 25.7
nitrate NO3− 36.1 33.2 33.2 36.0 36.2
nitric oxide NO 23.4±2.6 20.8 20.8 20.8 20.8 20.8 20.8
azanylidynearsane AsN 21.8 21.4 21.4 21.8
nitrogen dioxide NO2 28.8±0.2 28.5 27.7 27.7 28.6 28.5 28.5
molecular nitrogen N2 20.8±0.4 20.8 20.8 20.8 20.8 20.8 20.8
azanylidynephosphane NP 27.6±0.6 21.2 21.0 21.0 21.2 21.2 21.2
sulfidonitrogen NS 21.5 21.5 21.5 21.5

CV (J/mol K)
nitrogen trichloride Cl3 N 59.0±1.2 60.2 53.9 53.9 59.2 59.4 59.4
nitrogen trifluoride NF3 45.1±0.2 45.2 39.3 39.3 44.4 45.0 45.0
nitrosyl bromide BrNO 37.2±0.8 37.0 36.1 36.4 36.9
nitrosyl chloride NClO 36.5±0.2 36.2 35.4 35.4 35.8 35.9 35.9
nitrosyl fluoride FNO 31.6±1.9 32.7 29.8 29.8 32.1 32.6 32.6
nitrous oxide N2 O 30.3±0.6 29.8 28.4 28.4 29.5 29.6 29.6
nitryl fluoride FNO2 41.5±0.8 39.9 35.1 35.1 39.4 39.9 39.9
nitryl chloride ClNO2 45.4±0.9 44.7 40.4 40.4 44.4 44.4

324
molecular oxygen O2 21.1±0.4 21.0 20.8 20.8 21.0 21.0 21.0
ozone O3 31.0±0.1 29.7 28.0 28.0 29.4 29.7 29.7
perchlorate ClO4− 56.7 51.4 51.4 54.9
perchloryl fluoride ClFO3 56.6±1.1 59.7 53.1 53.1 58.0 57.2 57.2
phosphate O4 P−−− 60.4 55.4 55.4 59.7 59.9 59.9
arsenic monophosphide AsP 24.9 24.1 24.2 24.9
hexafluorophosphate F6 P− 100.1 90.1 90.1 95.5 96.9 96.9
trichlorophosphane PCl3 63.4±0.2 64.4 61.6 61.6 63.9
trifluorophosphane PF3 50.4±1.0 52.5 48.3 48.3 50.6 51.0 51.0
phosphorus(V) oxychloride Cl3 OP 76.6±0.2 77.3 73.2 73.2 76.8 76.8 76.8
phosphorus(V) oxyfluoride PF3 O 60.9±1.2 62.8 58.4 58.4 61.3 61.4 61.4
CV (J/mol K)
potassium bromide KBr 28.6±0.6 28.4 28.4 28.4 28.4
potassium chloride KCl 28.2±0.6 28.0 28.0 28.0 28.0
potassium fluoride KF 26.3 26.3 26.2 26.3
potassium lithium oxide KLiO 45.1 45.3
selenium dioxide O2 Se 35.0 32.7 32.8 34.6
selenium oxide sulfide OSSe 39.2 37.1 37.1 38.9
silicon monosulfide SiO 24.0±0.5 24.0 23.4 23.4 23.9 23.9 23.9
oxoniumylidynesilanide SiO 21.6±0.4 21.5 21.2 21.2 21.5 21.5 21.5

325
sodium bromide NaBr 28.1±0.1 27.8 27.7 27.8 27.8
sodium chloride NaCl 27.5±0.6 27.3 27.3 27.3 27.2 27.3 27.3
sodium fluoride NaF 26.0±0.5 25.4 25.2 25.2 25.1 25.6 25.6
sodium lithium oxide LiNaO 44.1 44.1 44.3 44.3
sodium potassium oxide KNaO 48.2 48.4
sulfate O4 S−− 56.1 51.1 51.1 55.0 54.8 54.8
sulfur dioxide SO2 31.6±0.6 31.6 30.1 30.1 31.4 31.3 31.3
fluoro thiohypofluorite SF2 38.1 35.1 35.1 36.8 36.9 36.9
sulfur trioxide SO3 42.4±0.9 42.8 39.9 39.9 42.6 42.3 42.3
sulfur hexafluoride SF6 88.7±1.8 95.4 82.6 82.6 90.4 90.7 90.7
sulfur monofluoride FS 25.1 24.0 24.0 24.7 24.9 24.9

CV (J/mol K)
sulfur tetrafluoride SF4 69.3±1.4 70.9 62.0 62.0 67.5 67.9 67.9
1,1,2,2-tetrafluorohydrazine N2 F4 70.9±1.4 75.9 65.4 65.4 74.6 75.9 75.9
tetrafluorosilane SiF4 65.3±1.3 66.3 63.5 63.5 65.4 65.9 65.9
thionitrosyl chloride ClNS 39.1 35.7 35.7 38.5 38.7 38.7
thionitrosyl fluoride FNS 35.2 31.9 31.9 34.3 35.1 35.1
thiazyl fluoride FNS 36.2 33.6 33.6 35.4 35.6 35.6
thionyl chloride SOCl2 58.2±0.1 58.9 55.9 55.9 58.5 58.5 58.5
trichloro(fluoro)silane SiCl3 F 78.9 76.1 76.1 78.4 78.5 78.5

326
trifluoramine oxide F3 NO 59.1 49.9 49.9 58.2 59.1 59.1
boron monofluoride BF 21.3 21.1 21.1 21.2 21.2 21.2
sulfur dichloride SCl2 42.6±0.9 43.2 41.6 41.6 42.9 43.0 43.0
fluorooxy hypofluorite F2 O2 53.8±1.1 50.9 43.7 43.7 49.4 50.1 50.1
difluorine monoxide F2 O 35.0±0.7 34.4 31.2 31.2 33.7 34.0 34.0
arsenic trinitrogen AsN3 47.7 42.1 42.3 47.3
selenium hexafluoride SeF6 102.1±2.1 107.5 94.7 96.6 103.1
tetrachlorogermane GeCl4 88.4±0.8 88.5 87.0 86.6 88.4
tetrafluorogermane GeF4 74.7 71.0 71.0 73.6
sulfuryl fluoride SO2 F2 57.6±1.2 60.8 54.5 54.5 58.7 58.4 58.4
tetrachloroalumanuide AlCl4− 87.7 86.4 86.4 87.5 87.7 87.7

CV (J/mol K)
tetrafluoroalumanuide AlF4− 73.6 71.0 71.0 72.7 73.9 73.9
monochloro-trifluoroaluminate AlClF3− 77.1 74.9 74.9 76.5 77.4 77.4
dichloro-difluoroaluminate AlCl2 F2− 80.7 78.8 78.8 80.2 80.8 80.8
trichloro-monofluoroaluminate AlCl3 F− 84.2 82.6 82.6 83.8
dioxidophosphanyl phosphite O5 P2−4 86.0 80.6 80.6 85.7 85.6 85.6
aluminium monofluoride AlF 23.6 23.1 23.1 23.3 23.7 23.7
bromine monoxide BrO 28.5±0.6 24.4 24.8 24.7 24.0
bromine dioxide BrO2 37.1±0.8 37.4 34.8 34.7 36.4

327
calcium monochloride CaCl 26.5 26.8 26.7 26.5
trifluoro-λ 3 -chlorane ClF3 55.8±0.4 57.4 51.2 51.2 56.0 56.1 56.1
oxocopper CuO 24.6
fluorogallium FGa 25.0 24.5 24.5 24.7
lithium monoxide LiO− 23.3 23.0 23.1 23.3 23.3
difluorogermanium F2 Ge 40.0 37.9 38.3 39.2
thionyl difluoride SOF2 48.5±1.0 51.3 42.4 45.7 49.2 49.4 49.4
phosphorus monoxide OP 21.5 21.2 21.2 21.5 21.5 21.5
sulfur monoxide OS 21.9 21.4 21.4 21.8 21.8 21.8
disulfur monoxide S2 O 36.0 34.1 34.1 35.8 35.7 35.7
oxotitanium TiO 21.9 21.6

CV (J/mol K)
selenium tetrafluoride F4 Se 70.4 62.8 63.7
thiazyl trifluoride F3 NS 67.4 59.0 59.0 64.1 64.2 64.2
trifluoro(sulfanylidene)-λ 5 -phosphane PSF3 68.5 64.2 64.2 66.9 66.9 66.9
thiothionyl fluoride S2 F2 57.3 51.6 51.6 55.1 55.4 55.4
difluorozinc F2 Zn 43.2 43.2
titanium dichloride difluoride TiCl2 F2 80.6 79.1
iron difluoride FeF2 39.9
iron sulfide FeS 25.3 26.0

328
nickel dichloride NiCl2 44.4
zinc oxide ZnO 25.3 24.5
cobalt oxide fluoride CoFO 37.5
titanium tetrafluoride TiF4 71.8
titanium tetrachloride TiCl4 87.2±0.3 87.0 86.4
nickel difluoride NiF2 39.4 40.0
titanium trichloride fluoride TiCl3 F 83.8 82.8
zinc chloride fluoride ZnClF 46.1
iron oxide FeO 23.1±0.5 25.1 22.7
manganese trifluoride MnF3 56.3
zinc dichloride ZnCl2 48.7

CV (J/mol K)
titanium chloride trifluoride TiClF3 77.3 75.4
white phosphor P4 48.2±2.5 59.1 55.8 55.8 58.9 58.9 58.9
tricyclo[1.1.0.02,4]tetraarsane As4 69.0 67.2 67.6 68.8
copper bromide CuBr 27.7
copper chloride CuCl 27.0±0.6 26.8
copper fluoride CuF 24.8
sodium potassium NaK 28.9 28.9 28.9 28.9
iron selenide FeSe 26.6

329
nickel dibromide NiBr2 46.5
nickel selenide NiSe 27.0
nickel sulfide NiS 25.7
oxonickel NiO 22.8
difluorodisulfane S2 F2 59.4 55.1 55.1 57.9 58.1 58.1
sulfite SO3− − 47.5 42.8 42.8 46.0
thiosulfate S2 O3− − 63.9 58.6 58.6 62.9 62.8 62.8
zinc sulfide ZnS 27.2 26.5
trichlorogallane Cl3 Ga 66.8 65.7 66.0 66.7
tetrachlorosilane Cl4 Si 82.0±1.7 83.0 80.4 80.4 82.7 82.7 82.7
dilithium Li2 27.4 27.5 27.5 27.4 27.4 27.4

CV (J/mol K)
disilicon Si2 25.2 24.9 24.9 25.1 25.1 25.1
diphosphorus P2 23.5 22.8 22.8 23.5 23.4 23.4
disulfur S2 24.3 23.4 23.4 24.1 24.1 24.1
pentafluorophosphorane PF5 76.5±1.5 71.6 64.8 64.8 69.2 69.2
pentachlorophosphorane PCl5 104.2±0.4 98.8 94.3 94.3 98.2
sulfuryl dichloride Cl2 O2 S 68.7±1.4 70.5 65.5 65.5 70.1 69.7 69.7
thiothionyl dichloride Cl2 S2 56.5 54.1 54.1 56.1 56.3 56.3
disulfur dichloride Cl2 S2 62.3 62.3 64.6 64.8 64.8

330
dichlorosilylene SiCl2 43.4 42.3 42.3 43.1 43.2 43.2
dialuminium hexachloride Al2 Cl6 151.4 149.3
dinitrogen tetroxide N2 O4 70.7±1.4 68.7 60.1 60.1 68.5 68.6 68.6
difluoroboranyl(difluoro)borane B2 F4 70.6±1.4 75.5 64.9 64.9 75.0
fluorine monoxide OF 21.9 21.7 21.7 21.8 21.9 21.9
oxosilylene SiO 21.5 21.2 21.2 21.5 21.5 21.5
azide N3− 28.8 26.8 26.8 28.3 28.5 28.5
nitronium NO2+ 29.3 27.1 27.1 28.8 28.9 28.9
beryllium bromide hydroxide BeBrOH 51.9 50.8 51.6 51.2
beryllium chloride hydroxide BeClOH 50.5 50.2 50.2 50.0 50.4 50.4
beryllium fluoride hydroxide BeFOH 46.9 47.0 47.0 46.4 47.1 47.1
CV (J/mol K)
λ -borane BH 20.8 20.8 20.8 20.8 20.8 20.8
calcium bromide hydroxide CaBrOH 55.8 59.8 60.9
calcium chloride hydroxide CaClOH 55.2 59.1 60.2
calcium fluoride hydroxide CaFOH 53.4 53.1 54.3
dibromoarsine AsBr2 H 54.3 51.1 52.1 54.2
dibromoborane HBBr2 44.8 43.3 43.3 44.7
dichloroarsine HAsCl2 51.6 48.8 49.2 51.5
dichloroborane HBCl2 41.5 39.9 39.9 41.5 41.5 41.5

331
dichlorophosphane Cl2 HP 48.0 45.4 45.4 47.8 47.9 47.9
difluoramine F2 HN 35.8±0.7 34.8 31.8 31.8 34.5 34.8 34.8
difluoroarsine AsF2 H 44.9 41.3 41.8 44.0
difluoroborane BF2 H 34.3 32.9 32.9 33.9 34.3 34.3
difluorophosphane F2 HP 40.8 37.5 37.5 39.5 39.9 39.9
hydrogen azide HN3 35.8±0.7 35.7 34.3 34.3 35.4 35.4 35.4
hydrogen bromide HBr 20.8±0.4 20.8 20.8 20.8 20.8
hydrogen chloride HCl 20.8±0.4 20.8 20.8 20.8 20.8 20.8 20.8
hydrogen fluoride HF 20.8±0.4 20.8 20.8 20.8 20.8 20.8 20.8
hydrogen phosphate HO4 P−− 63.6 58.1 58.1 63.0 62.9 62.9
hydrogen sulfate HO4 S− 68.0 61.6 61.6 67.0 66.3 66.3

CV (J/mol K)
λ 1 -oxidane HO 20.8 20.8 20.8 20.8 20.8 20.8
hydroxide HO− 20.8 20.8 20.8 20.8 20.8 20.8
hypochlorous acid HOCl 28.9±0.1 29.1 27.7 27.7 28.8 28.8 28.8
hypofluorous acid HFO 27.2 26.1 26.1 26.9 27.0 27.0
λ 1 -azane HN 20.8 20.8 20.8 20.8 20.8 20.8
lithium hydride LiH 21.2 21.2 21.2 21.2 21.2 21.2
lithium hydroxide LiOH 37.7±0.8 35.2 36.6 36.6 36.3 36.0 36.0
magnesium bromide hydroxide HBrMgO 58.6 58.0 50.1

332
magnesium chloride hydroxide HClMgO 57.7 49.1 49.1 56.6 57.0 57.0
magnesium fluoride hydroxide HFMgO 46.6 54.7 54.2 39.2 39.2
nitric acid HNO3 45.6±0.2 44.7 39.8 39.8 44.2 44.7 44.7
nitroxyl HNO 25.4 25.1 25.1 25.4 25.4 25.4
nitrous acid HNO2 37.5±0.4 36.7 33.6 33.6 36.2 36.8 36.8
perchloric acid ClHO4 64.9±1.3 68.1 61.2 61.2 66.7 65.5 65.5
phosphoxide hydrodoxide HO2 P− 41.8 39.4 39.4 41.3 41.3 41.3
potassium hydride KH 22.5 22.3 22.5 22.5
potassium hydroxide KOH 37.0±5.5 39.9 39.0 38.6 39.9
sodium hydride HNa 21.7 21.6 21.6 21.7 21.7 21.7
sodium hydroxide NaOH 40.1±0.4 40.7 36.7 36.7 41.3 41.1 41.1
CV (J/mol K)
trichlorosilicon SiHCl3 67.3±0.2 68.2 65.1 65.1 67.7
trifluorosilane SiHF3 52.6±1.1 56.0 52.7 52.7 55.3
λ 1 -sulfane HS 20.8 20.8 20.8 20.8 20.8 20.8
thionylimide HNOS 37.1 34.5 34.5 37.0 36.9 36.9
oxophosphane HOP 27.3 26.5 26.5 27.3 27.3 27.3
zinc bromide hydroxide ZnBrOH 54.1 54.5
titanium trichloride hydroxide TiCl3 OH 99.6
nickel chloride hydride NiClH 35.7

333
zinc chloride hydride ZnClH 37.1
nickel fluoride hydride NiFH 32.5
zinc fluoride hydride ZnFH 33.7
zinc fluoride hydroxide ZnFOH 49.9 50.5
zinc chloride hydroxide ZnClOH 52.8
oxido-oxo-ammonium HNO2 29.8 28.3 28.3 29.9 29.9 29.9
copper hydride CuH 20.8
copper hydroxide CuOH 31.4
copper thiol CuSH 35.0
sulfanyloxidanyl HSO 27.9 28.3 28.3 27.7 27.7 27.7
hydroxysulfanyl HOS 31.0 29.2 29.2 30.5 30.6 30.6

CV (J/mol K)
berillium-monohydride BeH 20.8 20.8 20.8 20.8 20.8 20.8
beryllium dihydride BeH2 27.2 26.8 26.8 27.1 27.4 27.4
beryllium hydroxide BeO2 H2 51.8 52.1 52.1 51.7 52.0 52.0
bromoarsine AsBrH2 40.5 37.7 38.5 40.5
calcium hydroxide CaH2 O2 65.1±1.3 65.2 68.7 64.8 66.7
chloroarsine H2 AsCl 39.0 36.6 37.0 39.0
chloroborane H2 BCl 32.3 31.1 31.1 32.2 32.2
chlorophosphane H2 ClP 36.2 34.1 34.1 36.1 36.1 36.1

334
dichlorosilane Cl2 H2 Si 53.3±1.2 54.5 51.4 51.4 54.2 54.2 54.2
difluorosilane SiH2 F2 46.4 43.1 43.1 45.9 46.2 46.2
dihydrogenphosphate H2 O4 P 80.2 74.8 74.8 79.5 79.3 79.3
sulfuric acid H2 SO4 76.0±1.5 75.6 69.5 69.5 74.9 74.2 74.2
dihydroxy-fluorophosphine FH2 O2 P 70.2 66.3 66.3 69.1 69.6 69.6
monofluoroamine FH2 N 28.3 26.9 26.9 28.1 28.3 28.3
fluoroarsine AsFH2 35.8 33.2 33.5 35.3
fluorophosphane FH2 P 32.8 30.5 30.5 32.1 32.4 32.4
molecular hydrogen H2 20.9±0.5 20.8 20.8 20.8 20.8 20.8 20.8
hydrogen peroxide H2 O2 34.5±0.4 34.4 32.6 32.6 34.0 34.1 34.1
hydrogen selenide H2 Se 26.4±0.5 26.3 25.8 25.8 26.3

CV (J/mol K)
hydrogen sulfide H2 S 25.9±0.5 25.8 25.4 25.4 25.8 25.8 25.8
magnesium hydroxide H2 MgO2 46.5 62.3 62.3 61.5 61.5
bromoborane BBrH2 33.8 32.6 32.6 33.7
oxidane H2 O 25.3±0.5 25.1 25.0 25.0 25.1 25.1 25.1
nitramide H2 N2 O2 48.5 44.2 44.2 48.5 48.7 48.7
nickel dihydride H2 Ni 28.3
difluoro manganese amine MnF2 NH2 71.0
titanium dichloride dihydroxide TiCl2 O2 H2 107.8 107.9

335
zinc dihydride ZnH2 26.5
iron dihydride FeH2 27.3 33.1
oxogermane H2 GeO 38.0 35.8 35.3 37.9
silanone SiH2 O 34.3 32.1 32.1 34.4 34.3 34.3
copper amine CuNH2 35.3
copper arsine CuAsh2 42.9
copper phosphine CuPH2 41.0
amino NH2 25.2 25.1 25.1 25.2 25.2 25.2
λ 2 -silane SiH2 26.5 26.1 26.1 26.5 26.5 26.5
phosphanide PH2 26.2 25.8 25.8 26.2 26.2 26.2
phosphino radical PH2 26.0 25.7 25.7 26.0 26.0 26.0

CV (J/mol K)
diazene N2 H2 26.4 25.8 25.8 26.4 26.4 26.4
disilyne H2 Si2 49.3 41.8 41.8 49.1 49.1 49.1
1,1,1-trifluorodisilane F3 H3 Si2 97.7 92.1 92.1 96.9
aluminium hydroxide H3 AlO3 81.9 79.7 79.7 80.1 81.2 81.2
arsine AsH3 30.0±0.3 29.9 28.5 28.6 29.9
borane BH3 27.7 27.0 27.0 27.6 27.6 27.6
boric acid BH3 O3 57.3±1.2 65.2 62.1 62.1 65.0 65.3 65.3
bromosilane SiH3 Br 44.5±0.9 44.7 41.7 42.1 44.7

336
chlorogermane H3 ClGe 46.9±0.9 46.8 44.4 44.3 46.8
chlorosilane SiH3 Cl 42.7±0.2 43.0 40.3 40.3 42.9 42.9 42.9
phosphonous acid H3 O2 P 55.9 52.9 52.9 55.1 55.8 55.8
fluorogermane FGeH3 43.7±0.9 43.4 40.5 40.5 43.2
fluorosilane SiH3 F 39.0±0.8 38.9 36.2 36.2 38.7 38.9 38.9
azidogermane GeH3 N3 70.5 65.7 66.0 70.3
oxidanium H3 O+ 28.2 27.1 27.1 27.9 27.9 27.9
arsinous acid H3 AsO 45.1 42.0 42.2 44.4
hydroxylamine H3 NO 38.4±0.8 35.0 33.0 33.0 35.1 35.2 35.2
phosphane H3 P 28.8±0.6 28.5 27.4 27.4 28.5 28.5 28.5
phosphoric acid H3 O4 P 84.8 79.6 79.6 84.0 83.3 83.3

CV (J/mol K)
azane NH3 27.1±0.3 26.5 26.0 26.0 26.4 26.6 26.6
phosphorous acid H3 O3 P 77.5 72.8 72.8 77.1
cobalt trihydride H3 Co 36.2
titanium chloride trihydroxide TiClO3 H3 118.4
λ 3 -silane SiH3 31.7 30.2 30.2 31.8 31.7 31.7
iminoazanium N2 H3 28.3 27.4 27.4 28.4 28.4 28.4
hydrazyl radical N2 H3 30.9 29.9 29.9 31.0 31.0 31.0
azanium NH4+ 26.2 25.7 25.7 26.2 26.2 26.2

337
germane GeH4 36.7±0.2 36.5 34.4 34.5 36.8
hydrazine N2 H4 40.6±0.3 37.5 34.9 34.9 37.4 37.7 37.7
phosphonium H4 P+ 31.8 29.8 29.8 32.0 31.9 31.9
hydroxysilane H4 OSi 41.6 38.7 38.7 41.3 41.6 41.6
difluorophosphineborane BF2 H4 P 78.1 72.5 72.5 76.8 76.9 76.9
digermene H4 Ge2 58.5 56.1 63.3 58.7
silanethiol H4 SSi 55.0 51.7 51.7 55.0 55.0 55.0
silane H4 Si 34.5±0.7 34.2 32.2 32.2 34.4 34.3 34.3
boranylborane B2 H4 42.6 41.4
silylidenesilane Si2 H4 61.8 59.0 59.0 61.9 61.9 61.9
fluorodisilane H5 FSi2 69.9 64.4 64.4 69.6 69.8 69.8

CV (J/mol K)
silylphosphane H5 PSi 53.9 49.7 49.7 54.0 54.0 54.0
silylsilanide Si2 H5 67.6 63.2 63.2 67.7 67.6 67.6
diborane(6) B2 H6 50.8±0.9 47.7 44.0 44.0 47.6 47.5 47.5
digermoxane H6 Ge2 O 87.3 82.2 81.9 87.3
disiloxane H6 OSi2 78.2 73.7 73.7 78.4 78.4 78.4
disilane Si2 H6 71.4±1.3 71.4 66.6 66.6 71.5 71.4 71.4
disilazane H7 NSi2 85.8 80.7 80.7 85.8 85.9
pentaborane(9) B5 H9 91.8±1.8 83.6 83.6

338
tetraborane(10) B4 H10 86.0±1.7 94.0 89.6 89.6 93.8 93.4 93.4
hexaborane(10) B6 H10 118.0±2.4 110.8 101.1 101.1 110.4 109.9 109.9
fluoromethylidyne CF 21.4 21.2 21.2 21.3 21.4 21.4
bromo(trifluoro)methane CBrF3 61.0±1.2 61.4 57.7 57.6 60.9
carbonate CO3− − 36.9 34.3 34.3 36.8 36.9 36.9
carbon dioxide CO2 28.9±0.1 28.8 27.3 27.3 28.4 28.7 28.7
carbon monoselenide CSe 22.1 21.7 21.8 22.2
carbon monosulfide CS 21.4 21.2 21.2 21.4 21.4 21.4
carbon monoxide CO 20.8±0.4 20.8 20.8 20.8 20.8 20.8 20.8
tetrachloromethane CCl4 75.0±0.2 76.1 71.0 71.0 75.7 76.1 76.1
tetrafluoromethane CF4 52.8±1.1 53.3 49.3 49.3 52.9 53.3 53.3

CV (J/mol K)
carbonyl difluoride CF2 O 38.8±0.4 39.1 36.4 36.4 38.6 39.0 39.0
chloro(trifluoro)methane CClF3 58.6±1.2 59.2 55.0 55.0 58.7 59.1 59.1
carbononitridic chloride CNCl 36.7±0.7 36.3 35.0 35.0 35.9 36.1 36.1
carbononitridic fluoride CNF 33.6±0.7 32.8 31.4 31.4 32.0 32.7 32.7
dibromo(difluoro)methane CBr2 F2 68.7±1.4 69.3 65.8 65.6 68.9
dichloro(difluoro)methane CCl2 F2 64.1±0.2 65.0 60.6 60.6 64.6 64.9 64.9
difluoromethene CF2 30.6 29.3 29.3 30.3 30.5 30.5
trichloro(fluoro)methane CCl3 F 69.8±1.4 70.6 65.9 65.9 70.3 70.6 70.6

339
carbon disulfide CS2 37.2±0.2 37.1 35.8 35.8 36.7 36.9 36.9
selanylidenemethanone COSe 35.7 34.2 35.2 35.5
bromo trichloro methane CBrCl3 77.0±1.6 78.1 73.3 73.4 77.7
sulfanylidenemethanone COS 33.2±0.1 33.1 32.2 32.2 32.8 32.9 32.9
thiocarbonyl dichloride CCl2 S 53.8 50.7 50.7 53.5 53.6 53.6
trifluoro(nitro)methane CF3 NO2 80.3 73.9 73.9 80.0 80.4
fluoromethylidyne cation CF+ 20.9 20.8 20.8 20.9 20.9 20.9
cyanogen bromide CNBr 38.5±0.8 38.3 36.4 37.1 38.0
bromo-chloro-difluoromethane CBrClF2 66.3±1.3 67.1 63.2 63.1 66.8
cyano-radical CN 20.8 20.8 20.8 20.8 20.8 20.8
trifluoromethyl radical CF3 41.6 39.1 39.1 41.3 41.5 41.5

CV (J/mol K)
carbonyl dichloride COCl2 49.4±0.2 49.9 46.5 46.5 49.6 49.6 49.6
λ 2 -azanylidenemethanone NCO 31.1 30.1 30.1 30.7 31.0 31.0
(fluoromethylidyne)phosphane CFP 36.0 34.5 34.5 35.4 35.9 35.9
(chloromethylidyne)phosphane CClP 39.3 38.0 38.0 39.0 39.2 39.2
(bromomethylidyne)phosphane CBrP 41.1 39.9 40.0 40.9
thiocyanate CNS− 35.1 34.1 34.1 34.5 34.8 34.8
(fluoromethylidyne)arsine CFAs 38.0 35.9 36.7 37.6
(chloromethylidyne)arsine CclAs 41.1 39.5 39.9 40.9

340
(bromomethylidyne)arsine CbrAs 42.8 41.4 41.8 42.6
carbon-sulfide-selenide CSSe 39.3 37.7 38.2 39.0
carbon diselenide CSe2 41.5 39.7 40.4 41.2
bromo-chloro-fluoromethane CHBrClF 54.9±1.1 55.1 51.8 51.7 54.9
chloro(difluoro)methane CHClF2 48.2±0.9 48.1 44.7 44.7 47.8 48.1 48.1
dichloro(fluoro)methane CHCl2 F 52.8±0.3 53.2 49.4 49.4 52.9 53.1 53.1
formyl fluoride CHFO 31.9 30.1 30.1 31.6 31.9 31.9
oxidoazaniumylidynemethane CHNO 45.4 37.5 37.5 46.7 46.0 46.0
hydroxyazaniumylidynemethane CHNO 41.3 40.1 40.1 40.7 41.1 41.1
hydrogen carbonate CHO3− 45.2 40.9 40.9 44.9 45.2 45.2
formonitrile HCN 27.6±0.6 26.5 25.1 25.1 26.3 26.8 26.8

CV (J/mol K)
methanidylidyneazanium CHN 31.6 30.5 30.5 30.7 31.8 31.8
isocyanic acid CHNO 37.0 35.6 35.6 36.6 36.8 36.8
methylidyne CH 20.8 20.8 20.8 20.8 20.8 20.8
methyliumylidene CH+ 20.8 20.8 20.8 20.8 20.8 20.8
methylidynearsane CHAs 29.9 25.9 28.7 29.6
methylidynephosphane CHP 27.9 26.2 26.2 27.4 27.9 27.9
bromoform CHBr3 62.8±1.3 63.5 60.3 60.0 63.2
chloroform CHCl3 57.3±1.2 57.9 53.8 53.8 57.7 57.9 57.9

341
fluoroform CHF3 43.2±0.2 42.9 39.8 39.8 42.4 42.9 42.9
carboimidic difluoride CHF2 N 44.0 40.6 40.6 43.5 44.0 44.0
isothiocyanic acid CHNS 38.5±0.8 42.3 43.5 43.5 41.9 41.9 41.9
carbonochloridic acid CHO2 Cl 49.7 46.3 46.3 49.6 49.6 49.6
carbonobromidic acid CHO2 Br 51.9 48.9 48.8 51.8
carbonofluoridic acid CHO2 F 44.2 41.1 41.1 44.0 44.3 44.3
bromodifluoromethane CHBrF2 50.0±0.5 50.2 47.2 47.0 49.8
methanone CHO 26.1 25.7 25.7 26.1 26.2 26.2
fluoromethylene HCF 26.2 25.7 25.7 26.0 26.2 26.2
methylidynearsine CHAs 29.4 25.9 27.2 28.9
1H-tetrazole CH2 N4 47.3 42.0 42.0 47.2 47.4 47.4

CV (J/mol K)
2H-tetrazole CH2 N4 45.8 40.8 40.8 45.8 45.8 45.8
bromo(chloro)methane CH2 BrCl 45.1±0.4 44.8 41.9 41.8 44.6
chloro(fluoro)methane CH2 ClF 38.7±0.2 38.9 36.3 36.3 38.7 38.8 38.8
cyanamide CH2 N2 43.1 40.7 40.7 42.6 43.0 43.0
diazomethane CH2 N2 43.5 40.3 40.3 43.5 43.4 43.4
dibromomethane CH2 Br2 46.9±0.7 46.6 43.9 43.7 46.4
dichloromethane CH2 Cl2 42.8±0.2 43.0 40.0 40.0 42.8 42.9 42.9
difluoromethane CH2 F2 34.6±0.2 34.5 32.4 32.4 34.1 34.5 34.5

342
carbonic acid CH2 O3 47.0 43.4 43.4 46.6 46.8 46.8
methanal CH2 O 27.1±0.6 26.8 26.2 26.2 26.8 26.9 26.9
methanoic acid CH2 O2 37.4±0.8 35.9 34.1 34.1 36.0 36.2 36.2
methanethione CH2 S 29.4 28.2 28.2 29.5 29.5 29.5
methaneselone CH2 Se 31.1 29.6 29.6 31.1
germaacetylene CH2 Ge 41.4 35.3 41.1
methylidynesilane CH2 Si 39.9 34.6 34.6 39.5 39.9 39.9
carbene CH2 26.3 25.7 25.7 26.2 26.3 26.3
borane carbonyl BH3 CO 49.9±1.0 50.6 49.3 49.3 50.2 50.5 50.5
bromomethane CH3 Br 34.1±0.2 34.1 32.3 32.2 34.0
chloromethane CH3 Cl 32.6±0.2 32.4 30.5 30.5 32.3 32.4 32.4

CV (J/mol K)
dichloro(methyl)borane CH3 BCl2 59.5 56.7 56.7 59.6 59.5 59.5
methanimine CH3 N 29.2 28.0 28.0 29.3 29.3 29.3
difluoro(methyl)borane CH3 BF2 51.7 49.2 49.2 51.5 51.7 51.7
fluoromethane CH3 F 29.1±0.2 29.0 27.6 27.6 28.7 29.0 29.0
methanamide CH3 NO 36.8±0.6 45.1 43.7 43.7 45.5 45.3 45.3
azidomethane CH3 N3 54.8±1.1 54.5 51.2 51.2 54.3 54.2 54.2
difluoro(methyl)phosphane CH3 F2 P 60.9 55.5 55.5 59.9 59.9 59.9
methylphosphate CH3 O4 P−− 107.9 102.0 102.0 107.5

343
methyl sulfate CH3 O4 S− 86.3 78.8 78.8 85.1 84.8 84.8
nitromethane CH3 NO2 48.5±0.9 44.2 40.3 40.3 52.5 52.5 52.5
(trifluoromethyl)silane CH3 F3 Si 84.8 79.0 79.0 84.4 85.1 85.1
trifluoro(methyl)silane CH3 F3 Si 84.4 80.3 80.3 83.6 84.0 84.0
methylphosphonic difluoride CH3 F2 OP 79.7 73.9 73.9 78.5 78.4 78.4
trichloro(methyl)silane SiCH3 Cl3 94.6±0.6 96.2 92.3 92.3 96.1 96.0 96.0
methyl nitrite CH3 NO2 54.9±1.1 50.5 53.9 53.9 50.0 50.5 50.5
methyl nitrate CH3 NO3 68.2±0.2 65.9 59.4 59.4 65.4 65.8 65.8
N-methylidenehydroxylamine CH3 NO 43.9 41.2 41.2 43.8 44.0 44.0
N,N-difluoromethanamine CH3 F2 N 57.6 52.0 52.0 57.2 57.7 57.7
carbamic acid CH3 NO2 59.6 55.5 55.5 59.0 59.6 59.6
CV (J/mol K)
silanecarbonitrile CH3 NSi 56.7 53.6 53.6 56.4 56.7 56.7
copper methyl CuCH3 38.3
methanesulfonyl chloride CH3 ClO2 S 75.7±1.5 80.6 74.3 74.3 80.4 79.9 79.9
(trichloromethyl)germane CH3 Cl3 Ge 97.0 97.1
trichloro(methyl)germane CH3 Cl3 Ge 98.3 98.3 101.7
methyl CH3 31.0 32.4 32.4 31.3
methanide CH3− 27.0 26.1 26.1 26.6 27.2 27.2
hydroxymethanide CH3 O 38.1 32.9 32.9 37.6 38.6 38.6

344
methanethiolate CH3 S 33.7 31.6 31.6 33.6
methylsulfanyl CH3 S 36.5 34.3 34.3 36.5 36.5
methanethiol radical CH2 SH 46.3 43.2 43.2 45.9 46.8 46.8
methyl hypofluorite CH3 OF 44.7 41.5 41.5 44.3 44.6 44.6
methaneselenol CH4 Se 45.3 42.8 42.9 45.4
methane CH4 27.4±0.6 27.1 26.2 26.2 27.1 27.1 27.1
methanethiol CH4 S 42.0±0.9 42.7 40.1 40.1 42.7 42.7 42.7
methanol CH4 O 35.8±0.2 36.6 34.9 34.9 36.6 36.9 36.9
methanediol CH4 O2 49.9 47.7 47.7 50.3 50.6 50.6
hydroperoxymethane CH4 O2 52.9 49.3 49.3 52.3 52.7 52.7
urea CH4 N2 O 63.9±7.0 54.3 50.3 50.3 54.2 54.3 54.3

CV (J/mol K)
methanesulfonic acid CH4 O3 S 66.1±1.3 76.4 69.4 69.4 75.8 75.2 75.2
methyl dichlorosilane CH4 Cl2 Si 82.3±0.5 81.7 77.5 77.5 81.5 81.4 81.4
thiourea CH4 N2 S 65.9±1.3 66.5 61.0 61.0 66.0 57.9 57.9
fluoro(methyl)silane CH5 FSi 64.6 60.5 60.5 64.5 64.5 64.5
guanidine CH5 N3 61.3 56.3 56.3 60.9 61.0 61.0
methanamine CH5 N 42.5±1.4 39.8 37.5 37.5 39.7 40.0 40.0
methylarsane CH5 As 51.5 47.7 48.3 51.7
methylborane CH5 B 38.9 36.6 36.6 39.0 38.9 38.9

345
methylphosphane CH5 P 48.1 44.9 44.9 48.3 48.2 48.2
N-methylhydroxylamine CH5 NO 52.6 49.0 49.0 52.6 53.1 53.1
chloro(methyl)silicon CH5 ClSi 69.3±0.6 68.4 64.4 64.4 68.4 68.3 68.3
methylsilane CH6 Si 57.8±0.3 57.1 53.7 53.7 57.4 57.2 57.2
methoxysilane CH6 OSi 67.3 63.2 63.2 67.2 67.3 67.3
methylgermane CH6 Ge 60.5 56.6 57.0 60.9
2-arsine-ethanol CH7 AsO 86.5 80.4 81.0
methyldiborane CH8 B2 70.4 65.5 65.5 70.4 70.2 70.2
1,1,1-trichloro-2,2,2-trifluoro-ethane C2 Cl3 F3 111.7±0.4 112.5 105.1 105.1 111.9
1,1,2-trichloro-1,2,2-trifluoro-ethane C2 Cl3 F3 115.4±3.8 113.2 105.8 105.8 112.6
1,1-dichloro-2,2-difluoroethene C2 Cl2 F2 78.7±1.6 78.6 74.1 74.1 78.1 78.5 78.5

CV (J/mol K)
1,2-dichloro-1,1,2,2-tetrafluoroethane C2 Cl2 F4 108.4±0.4 108.0 100.9 100.9 107.4
bis(trifluoromethylsulfonyl)azanide C2 F6 NO4 S2− 208.6 192.8 206.9
bromofluoroethyne C2 BrF 55.6 51.2 52.2 55.0
1-chloro-1,1,2,2,2-pentafluoroethane C2 ClF5 101.4±2.0 102.7 95.8 95.8 102.1
1-chloro-1,2,2-trifluoroethene C2 ClF3 75.6±1.5 75.3 71.0 71.0 74.9 75.1
2,2,2-trifluoroacetate C2 F3 O2− 83.1 76.8 76.8 82.4
2,2,2-trifluoroacetonitrile C2 F3 N 69.0±1.4 69.9 65.3 65.3 69.5 69.9 69.9
2,2,2-trichloroacetonitrile C2 Cl3 N 85.8 80.5 80.5 85.4 85.8 85.8

346
oxalonitrile C2 N2 48.5±0.1 46.7 46.6 47.2 47.2
1,1,2,2-tetrachloroethene C2 Cl4 87.0±0.5 86.8 82.2 82.2 86.5 86.6 86.6
cyano thiocyanate C2 N2 S 64.9 62.2 62.2 64.3 64.7 64.7
[(cyanoimino)methylene]azanide C2 N3− 53.3 50.6 50.6 53.1 53.4 53.4
1-bromo-1,2,2-trifluoroethene C2 BrF3 76.9±1.5 77.2 73.0 73.2 76.8
1,1-dichloro-1,2,2,2-tetrafluoroethane C2 Cl2 F4 107.4±0.2 107.7 100.6 100.6 107.1
1,1,1,2,2,2-hexachloroethane C2 Cl6 129.4±1.5 129.0 120.9 120.9 128.4 129.0
1,1,1,2,2,2-hexafluoroethane C2 F6 98.1±0.5 97.4 90.9 90.9 96.7 97.3 97.3
1,1,1,2,2-pentachloro-2-fluoroethane C2 Cl5 F 121.9±2.4 123.7 115.8 115.8 123.1
1,1,2,2-tetrachloro-1,2-difluoroethane C2 Cl4 F2 115.6±0.2 118.6 110.9 110.9 118.1 118.5
1,1,1,2-tetrachloro-2,2-difluoroethane C2 Cl4 F2 115.0±0.3 118.2 110.5 110.5 117.6 118.1

CV (J/mol K)
1,1,2,2-tetrafluoroethene C2 F4 72.2±0.2 71.6 67.5 67.5 71.4 71.5 71.5
2,2,2-trichloroacetyl chloride C2 Cl4 O 101.9±0.3 103.3 96.7 96.7 102.8
dicarbon C2 20.9 20.8 20.8 20.9 20.9 20.9
ethynolate C2 O 29.8 43.8 43.8 29.8 30.1 30.1
trifluoro(isocyano)methane C2 F3 N 70.4 66.2 66.2 70.1 70.5 70.5
bromoethyne C2 HBr 46.9 41.0 43.3 46.6
chloroethyne C2 HCl 44.9 41.5 41.5 45.7 44.9 44.9
fluoroethyne C2 HF 42.0 38.2 38.2 42.4 42.4 42.4

347
1,1,1,2,2-pentachloroethane C2 HCl5 109.7±0.2 110.6 103.5 103.5 110.3
1,1,2-trichloroethene C2 HCl3 71.9±0.2 71.7 67.3 67.3 71.5
2,2,2-trifluoroacetic acid C2 HF3 O2 85.7±1.7 87.6 81.8 81.8 87.2 87.6 87.6
1,1,2-trifluoroethene C2 HF3 60.9±1.2 60.3 56.3 56.3 60.0 60.2 60.2
dicyanamide C2 HN3 53.3 50.6 50.6 53.1 53.4 53.4
2-chloro-1,1-difluoroethene C2 HClF2 63.8±1.3 63.3 59.1 59.1 62.9 63.2 63.2
difluoromethoxy(trifluoro)methane C2 HF5 O 97.1 89.7 89.7 96.4 97.2
2-bromo-2-chloro-1,1,1-trifluoroethane C2 HBrClF3 96.8±1.3 96.4 90.1 90.1 95.9
1,1,1,2,2-pentafluoroethane C2 HF5 86.1±1.7 86.0 80.1 80.1 85.3 85.9
2-chloro-1,1,1,2-tetrafluoroethane C2 HClF4 90.8±0.2 90.4 84.2 84.2 89.9
2,2,2-trichloroacetaldehyde C2 HCl3 O 88.8±1.8 76.0 76.0 81.4 81.7 81.7

CV (J/mol K)
2,2-dichloro-1,1,1-trifluoroethane C2 HCl2 F3 94.2±0.2 94.5 88.0 88.0 94.1
1,2-dichloro-1,1,2-trifluoroethane C2 HCl2 F3 95.0±1.0 95.9 89.4 89.4 95.5
ethynyl radical C2 H 34.5 30.3 30.3 20.8 34.7 34.7
acetylenolate C2 HO 40.2 43.8 43.8 39.1 40.1 40.1
ethynyloxidanyl C2 HO 36.4 44.7 44.7 36.5 36.6 36.6
1,1,1,2-tetrafluoroethane C2 H2 F4 77.8±0.7 76.1 70.8 70.8 75.6 76.1 76.1
1,1,2,2-tetrabromoethane C2 H2 Br4 99.3±0.4 100.2 94.7 94.6 99.9
1,1,2,2-tetrachloroethane C2 H2 Cl4 91.2±0.9 92.4 86.3 86.3 92.2

348
1,1-dichloroethene C2 H2 Cl2 58.1±0.9 58.6 54.2 54.2 58.4 58.4 58.4
1,1-difluoroethene C2 H2 F2 51.0±0.5 50.2 46.1 46.1 49.7 50.0 50.0
1,2,5-thiadiazole C2 H2 N2 S 53.1 48.2 48.2 52.8 52.6 52.6
2-chloroacetyl chloride C2 H2 Cl2 O 70.9±0.2 71.5 66.6 66.6 71.2 71.3 71.3
(Z)-1,2-dichloroethene C2 H2 Cl2 56.7±0.2 56.3 52.2 52.2 56.2 56.1 56.1
cis-1,2-difluoroethene C2 H2 F2 50.0±0.2 49.4 45.7 45.7 49.2 49.2 49.2
oxaldehyde C2 H2 O2 52.2±0.5 50.9 48.0 48.0 50.8 50.8 50.8
ethenone C2 H2 O 42.5±1.7 42.7 39.7 39.7 42.7 42.8 42.8
(E)-1,2-dichloroethene C2 H2 Cl2 58.3±0.2 58.1 54.4 54.4 57.9 57.9 57.9
2-chloroacetonitrile C2 H2 ClN 53.4 50.2 50.2 53.2
acetylene C2 H2 35.7±0.7 34.6 30.7 30.7 35.9 34.4 34.4

CV (J/mol K)
(Z)-1-bromo-2-chloroethene C2 H2 BrCl 58.2 54.2 54.2 58.0
(E)-1-bromo-2-chloroethene C2 H2 BrCl 59.9 56.3 56.2 59.7
2,2-dichloroacetic acid C2 H2 Cl2 O2 139.9±2.8 84.9 79.4 79.4 84.8 85.0 85.0
1,3,4-thiadiazole C2 H2 N2 S 51.6±1.0 54.9 49.0 49.0 54.5 54.5 54.5
2H-1,2,3-triazole C2 H2 N3 50.0 44.9 44.9 49.9 50.0 50.0
1,1,1,2-tetrachloroethane C2 H2 Cl4 94.5±0.2 95.4 89.2 89.2 95.2 95.5
1,1,2,2-tetrafluoroethane C2 H2 F4 82.0±0.2 75.2 70.1 70.1 74.6 75.2 75.2
1,1,1-trichloro-2-fluoroethane C2 H2 Cl3 F 92.6±0.9 91.4 85.3 85.3 91.0

349
2,2,2-trifluoroacetamide C2 H2 F3 NO 95.3 89.5 89.5 95.3 95.6 95.6
2-chloro-1,1,1-trifluoroethane C2 H2 ClF3 80.9±0.4 79.7 74.0 74.0 79.3 79.6 79.6
cyanomethyl radical C2 H2 N 43.8 43.4 43.4 43.7 43.9 43.9
isocyanomethanide C2 H2 N 39.3 38.0 38.0 38.7
1,1,1-trichloroethane C2 H3 Cl3 84.3±0.5 83.9 78.2 78.2 83.8
1,1,1-trifluoroethane C2 H3 F3 70.1±0.3 68.9 63.9 63.9 68.6 68.9 68.9
1,1,2-trichloroethane C2 H3 Cl3 77.8±2.2 78.1 72.8 72.8 77.9 78.0 78.0
1-chloro-1,1-difluoroethane C2 H3 ClF2 74.7±0.5 74.3 69.1 69.1 74.1 74.3 74.3
1H-1,2,4-triazole C2 H3 N3 49.9 44.8 44.8 49.9 49.9 49.9
acetate C2 H3 O2− 55.2 51.0 51.0 55.2 54.8 54.8
acetonitrile C2 H3 N 43.9±0.9 43.1 41.0 41.0 43.0

CV (J/mol K)
bromoethene C2 H3 Br 47.2±1.0 46.7 43.4 43.4 46.6
chloroethene C2 H3 Cl 45.4±0.2 44.9 41.4 41.4 44.8 44.7 44.7
ethylidynearsane C2 H3 As 47.7 44.5 45.1 47.5
fluoroethene C2 H3 F 42.1±0.9 41.4 38.1 38.1 41.1 41.3 41.3
methyl carbonate C2 H3 O3− 67.0 61.0 61.0 66.7 66.7 66.7
methyl cyanate C2 H3 NO 55.6 52.4 52.4 55.2 55.6 55.6
methylimino(oxo)methane C2 H3 NO 48.4±5.0 55.0 52.4 52.4 54.8 55.0 55.0
methylimino(sulfanylidene)methane C2 H3 NS 60.4 58.2 58.2 60.1

350
2,2,2-trifluoroethanol C2 H3 F3 O 83.2 77.7 77.7 83.0 83.6 83.6
2,2,2-trichloroethanol C2 H3 Cl3 O 98.7 92.2 92.2 98.3 98.9
1-nitroethene C2 H3 NO2 64.4 58.9 58.9 64.0 64.2 64.2
acetyl fluoride C2 H3 FO 53.9±1.1 47.1 43.5 43.5 46.9 47.0 47.0
acetyl chloride C2 H3 ClO 59.6±0.2 52.5 48.5 48.5 52.3 52.2 52.2
isocyanomethane C2 H3 N 43.9±0.7 44.2 42.4 42.4 44.0 44.2 44.2
methyl thiocyanate C2 H3 NS 64.4±1.3 64.1 60.7 60.7 63.8 64.0 64.0
1,1,2-trifluoroethane C2 H3 F3 68.6±0.6 64.7 60.2 60.2 64.2 65.3 65.3
2-chloroacetaldehyde C2 H3 ClO 57.7±1.2 57.6 54.2 54.2 57.5 57.6 57.6
1-phosphapropyne C2 H3 P 45.9 43.6 43.6 45.7 45.9 45.9
1,1-dichloro-1-fluoroethane C2 H3 Cl2 F 80.2±0.3 79.3 73.8 73.8 79.3 79.3

CV (J/mol K)
methyl carbonochloridate C2 H3 ClO2 75.0±4.7 71.6 66.8 66.8 71.3 71.4 71.4
trichloro(ethenyl)silane C2 H3 Cl3 Si 99.1±0.1 107.3 102.6 102.6 107.0 107.0 107.0
ethene radical C2 H3 34.9 32.9 32.9 34.9 34.8 34.8
ethenolate C2 H3 O 43.8 40.5 40.5 43.7 43.7 43.7
vinyloxy radical C2 H3 O 44.3 42.0 42.0 44.3 44.2 44.2
1,1-dichloroethane C2 H4 Cl2 68.3±0.4 66.7 62.2 62.2 66.7 66.8 66.8
1,1-difluoroethane C2 H4 F2 59.8±0.3 58.1 54.0 54.0 57.8 58.1 58.1
1,2-dibromoethane C2 H4 Br2 78.2±1.4 67.4 63.4 63.2 67.3

351
1,2-dichloroethane C2 H4 Cl2 69.5±0.7 63.6 59.5 59.5 63.6 63.6 63.6
1,2-difluoroethane C2 H4 F2 59.4±1.2 56.0 52.4 52.4 55.8 56.1 56.1
1-bromo-2-chloroethane C2 H4 BrCl 65.5 61.4 61.3 65.4
1-chloro-1-fluoroethane C2 H4 ClF 64.5±1.3 62.7 58.4 58.4 62.6 62.6 62.6
ethanal C2 H4 O 46.8±0.3 39.1 36.3 36.3 39.1 39.0 39.0
acetic acid C2 H4 O2 55.2±0.2 59.8 55.9 55.9 59.9 59.8 59.8
oxirane C2 H4 O 39.5±0.2 38.7 34.7 34.7 38.4 38.5 38.5
2-hydroxyacetaldehyde C2 H4 O2 62.5 58.5 58.5 62.4 62.4 62.4
methyl formate C2 H4 O2 57.4±1.0 57.0 53.4 53.4 56.9 57.1 57.1
ethene C2 H4 34.6±0.7 33.9 31.5 31.5 33.9 33.8 33.8
1,3,2-dioxathiolane 2-oxide C2 H4 O3 S 82.0 71.9 71.9 80.4 80.3 80.3

CV (J/mol K)
ethanethial C2 H4 S 49.6 46.8 46.8 49.6 49.6 49.6
ethynylsilane C2 H4 Si 63.0 58.6 58.6 63.1 63.1 63.1
1,1-dibromoethane C2 H4 Br2 71.6±0.7 70.3 66.2 66.1 70.2
selenoacetaldehyde C2 H4 Se 51.4 48.4 48.5 51.4
methyl(methylidyne)germane C2 H4 Ge 63.6 41.5 63.5 55.2
ethynylgermane C2 H4 Ge 66.7 59.6 62.0 66.8
ethylidynegermane C2 H4 Ge 63.9 51.8 51.9 63.6
difluoro(methoxy)methane C2 H4 F2 O 70.6 65.5 65.5 69.9 70.5 70.5

352
thiirane C2 H4 S 45.2±0.2 44.5 40.1 40.1 44.4 44.3 44.3
2-chloroethanol C2 H5 ClO 67.6±1.4 68.0 63.7 63.7 68.1 68.2 68.2
ethanamide C2 H5 NO 57.0±3.1 68.9 65.1 65.1 69.3
bromoethane C2 H5 Br 55.9±0.4 54.2 50.9 50.9 54.2
chloroethane C2 H5 Cl 54.5±0.2 52.5 49.1 49.1 52.5 52.5
ethanimine C2 H5 N 49.5 46.5 46.5 49.6 49.6 49.6
aziridine C2 H5 N 43.1±0.4 41.9 37.3 37.3 41.8 41.8 41.8
fluoroethane C2 H5 F 51.0±0.5 48.8 45.6 45.6 48.7 48.9 48.9
2-aminoacetic acid C2 H5 NO2 78.2±1.6 74.9 70.3 70.3 75.0 75.3 75.3
nitroethane C2 H5 NO2 70.8±0.2 72.9 67.0 67.0 73.0 73.0 73.0
ethyl nitrite C2 H5 NO2 69.6±1.4 70.7 72.7 72.7 70.3 70.7 70.7
CV (J/mol K)
N-methylformamide C2 H5 NO 55.2±6.1 55.9 52.8 52.8 56.0 55.9 55.9
trichloro(ethyl)silane C2 H5 Cl3 Si 109.3±1.6 116.1 110.9 110.9 116.0
ethyl sulfate C2 H5 O4 S− 107.0 98.0 98.0 105.9
N-methylmethanimine C2 H5 N 41.8 38.6 38.6 41.8 41.8 41.8
acetylarsane C2 H5 AsO 80.4 75.0 75.3 80.5
1-phosphanylethanone C2 H5 PO 77.0 71.8 71.8 77.1 77.0 77.0
ethanesulfonyl chloride C2 H5 ClO2 S 96.0±1.9 101.4 93.8 93.8 101.1 100.5
(1E)-N-hydroxyethanimine C2 H5 NO 66.1±1.3 67.3 63.6 63.6 67.2

353
ethanolate C2 H5 O 49.7 45.9 45.9 49.8 49.7 49.7
ethyloxidanyl C2 H5 O 56.0 52.3 52.3 48.1 56.2 56.2
ethyl radical C2 H5 46.5 44.5 44.5 46.6 46.4 46.4
ethylsulfanyl C2 H5 S 56.4 52.2 52.2 56.7 56.4 56.4
1,2-ethanedithiol C2 H6 S2 85.5±1.7 83.5 77.9 77.9 83.1 83.2 83.2
methyldisulfanylmethane C2 H6 S2 85.9±1.7 85.8 80.1 80.1 85.8 85.9 85.9
dimethyl phosphate C2 H6 O4 P− 110.1 102.4 102.4 109.2
methylselanylmethane C2 H6 Se 67.9 63.9 63.7 68.0
methylseleninylmethane C2 H6 OSe 86.8 80.3 80.2 86.6
methylsulfanylmethane C2 H6 S 65.8±0.2 63.8 59.5 59.5 63.9 63.8 63.8
methylsulfonylmethane C2 H6 O2 S 90.8 83.0 83.0 90.8 90.1

CV (J/mol K)
methylsulfinylmethane C2 H6 OS 81.7±1.1 80.2 73.1 73.1 80.0 79.6 79.6
ethane C2 H6 44.2±0.2 42.2 39.7 39.7 42.2 42.2 42.2
ethanethiol C2 H6 S 64.6±0.2 62.7 58.7 58.7 62.8 62.8 62.8
ethanol C2 H6 O 57.0±0.3 56.5 53.0 53.0 56.7 56.8 56.8
ethane-1,2-diol C2 H6 O2 74.4±1.5 72.1 67.7 67.7 72.3 72.6 72.6
vinylsilane C2 H6 Si 67.9 55.3 55.3 67.8 67.9 67.9
methoxymethane C2 H6 O 57.0±0.7 54.3 51.1 51.1 54.1 54.4 54.4
ethyl hydrogen sulfate C2 H6 O4 S 109.4 107.7 107.7 115.7

354
dimethyl sulfite C2 H6 O3 S 106.5 97.6 97.6 105.0 105.0
dimethyl sulfate C2 H6 O4 S 110.1±1.4 116.1 107.3 107.3 114.8
chloro-dimethoxy-sulfanylidene-λ 5 - C2 H6 ClO2 PS 129.9 122.9 122.9 129.0
phosphane
ethaneselenol C2 H6 Se 65.6 61.6 61.5 65.5
vinylgermane C2 H6 Ge 71.7 66.6 66.9 71.8
dichloro(dimethyl)silane C2 H6 Cl2 Si 104.1±0.1 109.7 104.5 104.5 109.9 109.6 109.6
2-sulfanylethanol C2 H6 OS 77.3±1.6 78.4 73.5 73.5 78.5 78.6 78.6
methylurea C2 H6 N2 O 75.6±7.9 84.8 79.2 79.2 84.9
2-aminoethanol C2 H7 NO 77.2±0.3 75.0 70.2 70.2 75.0 75.5 75.5
N-methylmethanamine C2 H7 N 62.3±0.2 58.1 54.4 54.4 58.1 58.4 58.4

CV (J/mol K)
dimethylarsine C2 H7 As 76.3 70.5 71.3 76.6
dimethylborane C2 H7 B 61.6 57.9 57.9 61.9 61.7 61.7
ethanamine C2 H7 N 63.5±0.6 59.6 55.5 55.5 59.6 59.8 59.8
ethyl dihydrogen phosphate C2 H7 O4 P 122.9 115.1 115.1 122.1
dimethyl hydrogen phosphate C2 H7 O4 P 127.5 119.8 119.8 126.8
dimethyl hydrogen phosphite C2 H7 O3 P 117.3 110.2 110.2 116.2
dimethylphosphine C2 H7 P 71.3 66.4 66.4 71.6 71.5 71.5
ethylarsine C2 H7 As 71.5 66.3 66.8 71.7

355
ethylphosphane C2 H7 P 68.1 63.4 63.4 68.2 68.2 68.2
dimethylsilanone C2 H7 OSi 85.7 81.4 81.4 86.1 86.0 86.0
chloro(dimethyl)silane C2 H7 ClSi 88.3±1.8 95.3 90.2 90.2 95.5 95.3 95.3
1,2-diaminoethane C2 H8 N2 82.9±1.7 78.3 72.9 72.9 77.9 78.7 78.7
dimethyl silane C2 H8 Si 83.8±1.7 82.2 77.4 77.4 82.5 82.3 82.3
(2R)-1,2-dichloro-1,1,2,3,3,3- C3 Cl2 F6 150.6 140.7 140.7 149.7
hexafluoropropane
(2S)-1,2-dichloro-1,1,2,3,3,3- C3 Cl2 F6 150.7 140.8 140.8 149.8
hexafluoropropane
1,1,2,3,3,3-hexachloroprop-1-ene C3 Cl6 140.2 132.1 132.1 139.8
1,1,1,3,3,3-hexafluoropropan-2-one C3 F6 O 110.7±1.6 125.7 117.2 117.2 125.0

CV (J/mol K)
1,1,2,3,3,3-hexafluoroprop-1-ene C3 F6 122.7±20.8 112.3 105.5 105.5 111.7
1,1,1,2,2,3,3,3-octafluoropropane C3 F8 137.9±2.0 140.7 131.4 131.4
1,1,2-trifluoro-2-(trifluoromethoxy)ethene C3 F6 O 116.7±2.3 116.3 116.3
3,3,3-trifluoroprop-1-yne C3 HF3 77.7±1.6 77.3 70.5 70.5 77.2
prop-2-ynenitrile C3 HN 56.3±1.1 53.9 50.2 50.2 54.1 54.2 54.2
1,1,1,2,3,3,3-heptafluoropropane C3 HF7 128.2±2.6 128.1 119.3 119.3
1,1,1,3,3,3-hexafluoropropan-2-ol C3 H2 F6 O 135.8 126.6 126.6 134.7
prop-2-ynal C3 H2 O 54.4 50.3 50.3 54.6 54.3 54.3

356
3,3-difluorocyclopropene C3 H2 F2 62.3 56.4 56.4 61.4 62.0 62.0
propanedinitrile C3 H2 N2 63.3±1.3 63.9 60.6 60.6 63.8
1,1,1,3,3,3-hexafluoropropane C3 H2 F6 116.3±1.5 117.0 108.5 108.5 116.2 117.0
1,1,1,2,3,3-hexafluoropropane C3 H2 F6 116.0±1.1 116.7 108.7 108.7 115.8
1-propyn-3-ylium-1-ide C3 H2 43.6 41.5 41.5 43.2 43.5 43.5
1,1-dichloro-2-fluoroprop-1-ene C3 H3 Cl2 F 84.7 79.5 79.5 84.4 84.5 84.5
1,3-oxazole C3 H3 NO 52.2±0.2 50.6 44.7 44.7 50.4 50.4 50.4
prop-2-enenitrile C3 H3 N 55.6±1.1 54.4 51.0 51.0 54.3
3,3,3-trifluoroprop-1-ene C3 H3 F3 83.2±1.7 81.3 75.0 75.0 80.8 81.2 81.2
3-chloroprop-1-yne C3 H3 Cl 62.4±1.3 61.7 56.3 56.3 62.1 61.4 61.4
3-fluoroprop-1-yne C3 H3 F 57.7 52.5 52.5 57.8 57.4 57.4

CV (J/mol K)
1,2-oxazole C3 H3 NO 51.3±0.9 51.5 45.4 45.4 51.2 51.4 51.4
methyl 2,2,2-trichloroacetate C3 H3 Cl3 O2 124.9 116.9 116.9 124.5
methyl 2,2,2-trifluoroacetate C3 H3 F3 O2 109.4 102.2 102.2 108.9
acetyl cyanide C3 H3 NO 71.1 67.1 67.1 71.0 71.1 71.1
1,3-thiazole C3 H3 NS 59.8±1.2 58.5 52.4 52.4 58.3 58.1 58.1
1,2-selenazole C3 H3 NSe 62.6 56.6 57.0 62.3
1,2-oxaphosphole C3 H3 OP 60.3 54.2 54.2 59.7 59.9 59.9
1,1,1,2,2-pentafluoro-2-methoxyethane C3 H3 F5 O 125.5 116.8 116.8 124.7

357
1,1,1,3,3-pentafluoropropane C3 H3 F5 107.4±0.5 106.1 98.5 98.5 105.4
2-(difluoromethoxy)-1,1,1-trifluoroethane C3 H3 F5 O 109.9 109.9
propa-1,2-diene radical C3 H3 53.8 54.9 53.7 53.7
1,1-difluoroprop-1-ene C3 H4 F2 65.0 68.1 68.1 64.6 64.9 64.9
propa-1,2-diene C3 H4 50.8±0.2 49.4 45.6 45.6 49.1
oxetan-2-one C3 H4 O2 63.0±0.2 60.6 55.0 55.0 60.6 60.7 60.7
oxetan-3-one C3 H4 O2 63.3 57.3 57.3 63.2 63.4 63.4
cyclopropanone C3 H4 O 56.0±1.1 56.6 51.0 51.0 56.5 56.7 56.7
cyclopropene C3 H4 44.5±0.9 43.0 38.5 38.5 42.4 43.0 43.0

CV (J/mol K)
1,3-dioxolan-2-one C3 H4 O3 73.3±1.5 60.9 54.3 54.3 60.6 60.7 60.7
1H-imidazole C3 H4 N2 56.0 50.1 50.1 56.0 55.8
prop-2-enal C3 H4 O 63.0±1.3 57.5 53.9 53.9 57.5 57.4 57.4
prop-1-yne C3 H4 52.4±1.1 51.4 47.1 47.1 52.2 51.4 51.4
1H-pyrazole C3 H4 N2 69.9±1.4 55.5 49.7 49.7 55.5 55.4
ethenyl formate C3 H4 O2 65.2±0.3 70.2 65.2 65.2 70.0 70.1 70.1
2,2,3,3-tetrafluoropropan-1-ol C3 H4 F4 O 117.0 109.1 109.1 116.1 117.0
3-chloro-1,1,1-trifluoro-propane C3 H4 ClF3 100.3 93.3 93.3 100.0 100.3 100.3

358
prop-2-yn-1-ol C3 H4 O 64.5±1.3 66.3 60.3 60.3 66.3 66.0 66.0
(E)-1,3-dichloroprop-1-ene C3 H4 Cl2 80.8±3.6 78.1 72.9 72.9 77.9 77.9 77.9
(Z)-1,3-dichloroprop-1-ene C3 H4 Cl2 79.7±5.1 77.0 71.5 71.5 76.8
methoxyethyne C3 H4 O 65.0 59.2 59.2 66.0 65.5 65.5
prop-1-yn-1-ol C3 H4 O 68.5 68.6 68.6 68.6
4-methylthiadiazole C3 H4 N2 S 81.8 74.2 74.2 81.3 81.0 81.0
1,2,3-trichloropropane C3 H5 Cl3 105.1±1.3 97.6 91.0 91.0 97.5 97.6
2-bromoprop-1-ene C3 H5 Br 69.9±1.4 69.8 65.1 65.1 69.6
2-chloroprop-1-ene C3 H5 Cl 70.1±1.4 67.9 63.0 63.0 67.8 67.7 67.7
3-bromoprop-1-ene C3 H5 Br 69.3±1.4 66.8 62.1 62.0 66.7
3-chloroprop-1-ene C3 H5 Cl 66.8±1.3 65.0 60.2 60.2 64.9 64.8

CV (J/mol K)
(Z)-1-fluoroprop-1-ene C3 H5 F 60.1±1.2 62.7 58.3 58.3 62.4 62.7 62.7
(E)-1-fluoroprop-1-ene C3 H5 F 60.1±1.2 63.9 59.6 59.6 63.5 63.7
2-fluoroprop-1-ene C3 H5 F 68.1±1.4 64.3 59.5 59.5 64.1 64.1
3-fluoroprop-1-ene C3 H5 F 62.0±1.3 61.1 56.7 56.7 61.0 61.0 61.0
3-hydroxypropanenitrile C3 H5 NO 76.3±1.5 77.7 73.3 73.3 77.9 78.1 78.1
ethyl cyanate C3 H5 NO 76.2 71.4 71.4 76.0 76.2 76.2
propanenitrile C3 H5 N 65.5±1.3 62.6 59.0 59.0 62.7
(Z)-1-chloroprop-1-ene C3 H5 Cl 59.4±1.2 66.6 62.0 62.0 66.5 66.4 66.4

359
(E)-1-chloroprop-1-ene C3 H5 Cl 63.8±1.3 57.7 52.8 52.8 57.6 57.5 57.5
(2S)-2-(chloromethyl)oxirane C3 H5 ClO 72.7 66.4 66.4 72.5 72.6 72.6
(2R)-2-(chloromethyl)oxirane C3 H5 ClO 72.3 66.0 66.0 72.1 72.2 72.2
prop-2-yn-1-amine C3 H5 N 68.8 62.8 62.8 69.2 68.8 68.8
4,5-dihydroisoxazole C3 H5 NO 62.3 55.4 55.4 61.9
acrylamide C3 H5 NO 73.7±1.5 80.5 67.3 67.3 72.4 80.5 80.5
methyl 2-chloroacetate C3 H5 ClO2 90.5±1.8 85.7 85.7 91.7 91.6 91.6
(1E)-1-bromo-1-propene C3 H5 Br 59.7±1.2 61.6 57.4 57.4 61.5
(1Z)-1-bromo-1-propene C3 H5 Br 66.7±1.3 55.9 55.9
1-propen-3-yl C3 H5 53.3 51.7 51.7 53.3 53.1 53.1
1,2-dibromopropane C3 H6 Br2 94.7±1.9 90.9 85.3 85.3 90.9

CV (J/mol K)
1,2-difluoropropane C3 H6 F2 88.1±1.8 79.5 74.0 74.0 79.2 79.5 79.5
1,2-dichloropropane C3 H6 Cl2 91.3±1.6 87.2 81.4 81.4 87.1 87.1 87.1
1,3,5-trioxane C3 H6 O3 74.0±0.2 73.8 66.2 66.2 73.4 73.9
1,2,4-trioxane C3 H6 O3 78.8 70.0 70.0 78.3 78.7 78.7
1,3-dioxolane C3 H6 O2 63.9 57.8 57.8 63.5 63.9 63.9
propan-2-one C3 H6 O 66.2±0.2 70.7 66.1 66.1 70.7 70.5 70.5
dimethyl carbonate C3 H6 O3 91.5±1.8 92.9 86.7 86.7 92.8 92.9 92.9

360
ethyl formate C3 H6 O2 80.9±0.4 77.6 72.5 72.5 77.6 77.6 77.6
methyl acetate C3 H6 O2 77.3±0.6 81.7 76.3 76.3 81.6 81.5 81.5
(2R)-2-methyloxirane C3 H6 O 62.0 56.5 56.5 61.8 61.9 61.9
oxetane C3 H6 O 52.8±1.2 53.8 48.8 48.8 54.0 54.1 54.1
propanal C3 H6 O 72.3±0.3 66.5 62.2 62.2 66.6 66.5 66.5
propanoic acid C3 H6 O2 81.0±0.2 80.0 74.7 74.7 80.2 80.1 80.1
prop-1-ene C3 H6 56.2±0.3 46.8 50.5 50.5 46.8 54.2 54.2
thiethane 1,1-dioxide C3 H6 O2 S 89.6 80.3 80.3 89.6 89.0
1,3-dithiolane C3 H6 S2 80.9 73.2 73.2 80.8 80.8 80.8
prop-2-en-1-ol C3 H6 O 67.7±0.2 69.2 64.6 64.6 69.3 69.5 69.5

CV (J/mol K)
thiethane C3 H6 S 60.2±0.2 61.3 55.3 55.3 61.3 61.3 61.3
dimethylcyanamide C3 H6 N2 81.9 77.1 77.1 81.9
cyclopropanol C3 H6 O 63.7 57.8 57.8 63.8 63.8 63.8
methoxyethene C3 H6 O 68.8±1.4 66.4 61.4 61.4 66.1 66.3 66.3
4,5-dihydro-1H-pyrazole C3 H6 N2 64.7 57.6 57.6 64.5 64.6 64.6
cyclopropane C3 H6 47.3±1.0 46.3 41.4 41.4 46.2 46.2 46.2
1-hydroxypropan-2-one C3 H6 O2 79.7±1.6 85.4 79.8 79.8 85.4 85.6
oxiran-2-ylmethanol C3 H6 O2 77.0±1.6 77.0 70.7 70.7 76.9 77.1 77.1

361
dichloro-ethenyl-methylsilane C3 H6 Cl2 Si 108.4±2.2 120.8 114.7 114.7 120.7 120.6
1,3-dichloropropan-2-ol C3 H6 Cl2 O 103.9±2.1 95.4 95.4 102.1 102.3 102.3
2,3-dichloropropan-1-ol C3 H6 Cl2 O 102.9±2.1 96.4 96.4
2-methyloxirane C3 H6 O 64.3±0.2 62.0 56.5 56.5 61.8 61.9 61.9
1-bromopropane C3 H7 Br 78.0±0.6 74.8 70.2 70.1 74.9
1-chloropropane C3 H7 Cl 76.0±0.4 73.1 68.3 68.3 73.1 73.0 73.0
1-fluoropropane C3 H7 F 73.8±1.5 68.8 64.0 64.0 68.7 68.8 68.8
2-bromopropane C3 H7 Br 80.6±0.2 77.5 72.6 72.6 77.5
2-chloropropane C3 H7 Cl 79.1±0.3 75.8 70.7 70.7 75.8 75.8 75.8
2-fluoropropane C3 H7 F 75.0±1.5 72.2 67.2 67.2 72.2 72.2 72.2
2-nitropropane C3 H7 NO2 94.8±1.9 95.8 88.9 88.9 96.1 96.0 96.0

CV (J/mol K)
alanine C3 H7 NO2 97.3 91.4 91.4 97.6 97.8
prop-2-en-1-amine C3 H7 N 78.9±0.2 72.0 66.7 66.7 71.9 72.1 72.1
cyclopropanamine C3 H7 N 80.5±0.2 66.7 60.2 60.2 66.6 66.7 66.7
L-cysteine C3 H7 NO2 S 118.7 112.0 112.0 118.9
propan-2-yl nitrate C3 H7 NO3 112.3±2.3 110.3 100.8 100.8 110.0
N-methylacetamide C3 H7 NO 67.7±1.4 87.5 83.5 83.5 87.7
N-methylethanimine C3 H7 N 72.0 67.7 67.7 72.0 72.0 72.0
N,N-dimethylformamide C3 H7 NO 86.4±1.8 68.1 63.3 63.3 68.0 68.1 68.1

362
propan-2-imine C3 H7 N 72.6 67.7 67.7 72.5
(2R)-2-methylaziridine C3 H7 N 65.1 59.1 59.1 65.1 65.1 65.1
(2R)-2-amino-3-λ 1 -selanylpropanoic acid C3 H7 NO2 Se 120.7 114.2 113.8 120.8
(2S)-2-amino-3-hydroxy-propanoic acid C3 H7 NO3 108.7 102.8 102.8 108.8
3-chloropropan-1-ol C3 H7 ClO 87.9 82.4 82.4 88.1 88.1 88.1
1-chloro-2-methoxyethane C3 H7 ClO 86.2 80.7 80.7 86.0 86.2 86.2
(2S)-2-chloropropan-1-ol C3 H7 ClO 91.8 85.9 85.9 91.7 91.9
1-nitropropane C3 H7 NO2 94.5±1.0 92.9 77.6 77.6 93.0 92.6 92.6
N,N-dimethylthioformamide C3 H7 NS 79.9 74.7 74.7 71.4
propanamide C3 H7 NO 89.1 76.1 76.1 73.4 81.5
N-(phosphonomethyl)glycine C3 H7 NO5 P− 162.9 151.4 151.4 162.4

CV (J/mol K)
3-chloropropane-1,2-diol C3 H7 ClO2 105.7±2.1 104.2 97.9 97.9 104.4 104.9
1-chloropropan-2-ol C3 H7 ClO 90.8 84.7 84.7 90.9 90.9 90.9
prop-2-ylium C3 H7 65.9 61.7 61.7
propane-1,2,3-triol C3 H8 O3 106.6±0.5 101.7 96.2 96.2 100.8 103.2 103.2
propane-1,3-diol C3 H8 O2 91.8±0.8 91.3 86.1 86.1 91.8 92.3 92.3
propan-1-ol C3 H8 O 77.2±0.2 77.0 72.1 72.1 77.2 77.2 77.2
propane-2-thiol C3 H8 S 87.8±0.2 85.8 80.1 80.1 85.9 85.8 85.8
propan-2-ol C3 H8 O 81.1±0.3 79.5 74.2 74.2 79.8 79.8

363
dimethoxymethane C3 H8 O2 83.2±0.3 87.4 81.1 81.1 86.9 87.3 87.3
methoxyethane C3 H8 O 84.7±0.6 75.0 70.1 70.1 74.9 75.1 75.1
propane C3 H8 65.3±1.3 62.0 57.9 57.9 62.0 62.0 62.0
2-methoxyethanol C3 H8 O2 91.5±1.8 90.3 84.4 84.4 90.0 90.4
propane-1-thiol C3 H8 S 86.6±0.2 83.3 77.8 77.8 83.4
propane-1,2-diol C3 H8 O2 93.7±0.3 92.3 86.6 86.6 92.5
(2S)-propane-1,2-diol C3 H8 O2 91.4±1.8 92.3 86.6 86.6 92.5
(2R)-propane-1,2-diol C3 H8 O2 91.4±1.8 92.3 86.6 86.6 92.5
methylsulfanylethane C3 H8 S 86.8±0.2 84.2 78.4 78.4 84.3
N-(phosphonomethyl)glycine C3 H8 NO5 P 172.9 161.3 161.3 172.7
methylselanylethane C3 H8 Se 88.1 82.9 82.5 88.2

CV (J/mol K)
1,3-dimethylurea C3 H8 N2 O 100.4 94.7 94.7 100.3 100.6
(2R)-1-aminopropan-2-ol C3 H9 NO 97.7±3.6 96.9 90.3 90.3 97.1 97.5
chloro(trimethyl)silane C3 H9 ClSi 124.8±0.1 123.3 117.1 117.1 123.8 123.5 123.5
N-methylethanamine C3 H9 N 83.7±1.7 78.7 73.4 73.4 78.7 78.9 78.9
propan-1-amine C3 H9 N 84.3±2.4 80.3 74.9 74.9 80.2 80.5
propan-2-amine C3 H9 N 89.3±0.2 82.6 76.7 76.7 82.7 82.8
trimethylborane C3 H9 B 80.7±1.6 78.5 73.5 73.5 79.0
trimethyl phosphate C3 H9 O4 P 137.8±2.8 139.1 130.6 130.6 138.3

364
trimethylphosphine C3 H9 P 97.5 90.9 90.9 97.8 97.7
N,N-dimethylmethanamine C3 H9 N 83.5±1.7 79.0 73.6 73.6 78.9 79.1
(methoxy-methyl-phosphoryl)oxymethane C3 H9 O3 P 135.6 127.1 127.1 135.0
isopropylphosphine C3 H9 P 90.8 84.5 84.5 90.9 90.9
trimethylarsine C3 H9 As 96.1 97.2 104.0
3-aminopropan-1-ol C3 H9 NO 98.7±2.0 94.9 88.7 88.7 95.3 95.3
trimethylalumane C3 H9 Al 91.1±1.8 97.0 91.8 91.8 97.5 97.4 97.4
trimethylsilane C3 H10 Si 108.8±1.1 109.0 103.0 103.0 109.5
1-propaneammonium C3 H10 N+ 82.0 76.6 76.6 82.1 82.0
propane-1,3-diamine C3 H10 N2 106.4±0.2 97.9 91.2 91.2 97.9 98.3 98.3
methyl-phosphonic-acid-bis-dimethylamide C3 H11 N2 OP 146.5 137.4 137.4 146.7

CV (J/mol K)
1,1,2,3,4,4-hexachlorobuta-1,3-diene C4 Cl6 152.7±3.1 150.9 143.2 143.2 150.7
1,1,2,3,4,4-hexafluorobuta-1,3-diene C4 F6 127.6 120.7 120.7 127.1
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene C4 F8 88.5±1.8 153.9 144.3 144.3 153.0
1,1,2,2,3,3,4,4-octafluorocyclobutane C4 F8 150.0±2.8 151.6 141.4 141.4 151.5
2,3,4,5-tetrachlorothiophene C4 Cl4 S 111.2±2.2 125.9 119.1
(Z)-but-2-enedinitrile C4 H2 N2 73.4±1.5 76.0 72.0 72.0 75.9 76.3 76.3
(E)-but-2-enedinitrile C4 H2 N2 77.0 73.2 73.2 76.9 77.2 77.2
furan-2,5-dione C4 H2 O3 103.2±0.5 77.8 70.8 70.8 77.3 77.3 77.3

365
1,3-butadiyne C4 H2 65.4±1.3 62.9 53.7 53.7 64.1 62.6 62.6
1,4-dioxine C4 H4 O2 73.1 64.7 64.7 72.9 72.8 72.8
but-1-en-3-yne C4 H4 64.9±1.3 62.8 57.1 57.1 63.3 62.6 62.6
4-methylideneoxetan-2-one C4 H4 O2 78.2±2.9 77.7 70.4 70.4 77.5 77.6 77.6
cyclobutane-1,3-dione C4 H4 O2 81.8 74.0 74.0 81.8 81.9 81.9
cyclobutane-1,2-dione C4 H4 O2 79.9 72.6 72.6 79.7 80.0 80.0
furan C4 H4 O 57.1±1.2 55.8 49.2 49.2 55.9
3-methylidenecyclopropene C4 H4 58.7 52.8 52.8 58.0 58.5 58.5
pyridazine C4 H4 N2 72.5±1.5 65.1 58.4 58.4 64.8 64.7 64.7
pyrimidine C4 H4 N2 57.2±1.2 63.5 57.3 57.3 63.3 63.3 63.3
butanedinitrile C4 H4 N2 85.7±1.7 83.6 78.8 78.8 83.6

CV (J/mol K)
thiophene C4 H4 S 64.5±1.3 63.5 56.9 56.9 63.2 63.1 63.1
1H-pyrimidine-2,4-dione C4 H4 N2 O2 97.5 89.9 89.9 97.5 97.3
2H-furan-5-one C4 H4 O2 70.3 63.6 63.6 69.9 69.9
cyclobutadiene C4 H4 55.0 55.3 54.9 54.9
4-oxidopyrazin-1-ium 1-oxide C4 H4 N2 O2 94.8 85.4 85.4 93.8 94.0 94.0
pyrazine C4 H4 N2 78.9±1.6 63.7 57.4 57.4 63.4 63.4 63.4
oxolane-2,5-dione C4 H4 O3 106.8±2.1 85.6 78.0 78.0 85.3 85.3 85.3
but-3-yn-2-one C4 H4 O 77.9 72.2 72.2 78.4 77.9 77.9

366
2-methylprop-2-enenitrile C4 H5 N 82.9±1.7 77.2 72.4 72.4 77.2 77.2 77.2
2-methyl-1,3-oxazole C4 H5 NO 76.1 69.3 69.3 75.9 75.9 75.9
(2S)-2-aminosuccinate C4 H5 NO4− − 112.3
6-amino-1H-pyrimidin-2-one C4 H5 N3 O 107.0 98.6 98.6 106.4 106.8
isocyanocyclopropane C4 H5 N 71.0 65.3 65.3 70.7
1H-pyrrole C4 H5 N 63.2±0.2 62.1 55.3 55.3 62.0 61.7 61.7
ethyl 2,2,2-trichloroacetate C4 H5 Cl3 O2 145.0 135.6 135.6 144.7
cyclopropanecarbonitrile C4 H5 N 69.2 63.5 63.5 69.2 69.2 69.2

CV (J/mol K)
4-pyrimidinamine C4 H5 N3 88.7 81.0 81.0 88.0 88.5
pyrrolidine-2,5-dione C4 H5 NO2 111.9±2.2 89.1 82.1 82.1 89.3 89.1
(2E)-2-butenenitrile C4 H5 N 77.0±1.8 75.8 71.2 71.2 75.7 75.8 75.8
(2Z)-2-butenenitrile C4 H5 N 75.5±1.5 75.8 71.2 71.2 75.7 75.8 75.8
buta-1,2-diene C4 H6 71.3±0.2 70.1 65.0 65.0 69.8 70.0 70.0
buta-1,3-diene C4 H6 71.3±0.3 66.0 60.9 60.9 65.8 65.7 65.7
but-1-yne C4 H6 73.0±1.5 70.8 65.0 65.0 71.6 70.8 70.8
1-methylimidazole C4 H6 N2 78.7 71.4 71.4 78.6 78.4 78.4

367
2,3-dihydro-1,4-dioxin C4 H6 O2 77.2 69.4 69.4 77.1
2,3-dihydrofuran C4 H6 O 67.2±1.4 65.3 58.5 58.5 65.1 65.2 65.2
2,3-dihydrothiophene C4 H6 S 65.1 57.8 57.8 64.8 64.8 64.8
2,5-dihydrofuran C4 H6 O 67.3±1.4 65.1 58.4 58.4 64.7 64.9 64.9
2,5-dihydrothiophene C4 H6 S 73.0 65.8 65.8 72.9 72.8 72.8
2-methylprop-2-enal C4 H6 O 81.3±7.5 80.9 75.7 75.7 80.9 81.0 81.0
3,6-dihydrodioxine C4 H6 O2 79.8 70.8 70.8 79.5 79.5 79.5
1-methoxypropa-1,2-diene C4 H6 O 83.5
acetyl acetate C4 H6 O3 96.8±4.1 110.5 103.0 103.0 110.4
cyclobutanone C4 H6 O 66.0±1.3 63.2 64.7 64.7 63.2 71.5 71.5
cyclobutene C4 H6 56.1±1.1 55.6 49.6 49.6 55.3 55.5 55.5

CV (J/mol K)
ethenoxyethene C4 H6 O 78.2±1.6 81.8 75.1 75.1 81.3 81.4 81.4
ethenylsulfanylethene C4 H6 S 89.3 81.9 81.9 73.3 89.7 89.7
2-methyl-2-propenoic acid C4 H6 O2 90.7±3.3 94.4 87.8 87.8 94.3 94.3 94.3
methyl prop-2-enoate C4 H6 O2 91.0±0.3 92.6 86.2 86.2 92.4 92.5 92.5
(E)-but-2-enal C4 H6 O 85.7±0.2 72.1 67.4 67.4 72.0 71.9 71.9
(E)-but-2-enoic acid C4 H6 O2 95.3±4.0 86.1 80.0 80.0 86.0
(Z)-but-2-enoic acid C4 H6 O2 100.2±2.0 94.6 88.3 88.3 94.0 94.3 94.3
ethenyl acetate C4 H6 O2 90.8±0.2 94.8 88.0 88.0 94.7 94.6

368
1-methylpyrazole C4 H6 N2 70.2 71.2 71.2 70.0
(4R)-4-methyl-1,3-dioxolan-2-one C4 H6 O3 92.6 84.4 84.4 92.5 92.6
(4S)-4-methyl-1,3-dioxolan-2-one C4 H6 O3 92.9 84.9 84.9 92.8 92.9
butane-2,3-dione C4 H6 O2 98.6 92.2 92.2 98.6 98.5
oxolan-2-one C4 H6 O2 78.2±0.7 77.4 70.4 70.4 77.3
2-methylprop-1-en-1-one C4 H6 O 86.8±1.7 83.3 78.6 78.6 83.2 83.3 83.3
4-methyloxetan-2-one C4 H6 O2 79.8±1.6 84.4 77.2 77.2 84.4 84.5 84.5
2-butyne C4 H6 69.5±1.4 64.7 60.1 60.1 73.0 64.4 64.4
5-methyl-1H-imidazole C4 H6 N2 81.1 74.3 74.3 80.9 80.9
3,4-dichlorobut-1-ene C4 H6 Cl2 105.7±0.2 99.7 92.7 92.7 99.6 99.6
1,3-dichlorobut-2-ene C4 H6 Cl2 105.3±2.1 94.7 94.7 101.1

CV (J/mol K)
(E)-1,4-dichlorobut-2-ene C4 H6 Cl2 102.8±2.7 98.2 91.5 91.5 98.1 98.0
2-isocyanopropane C4 H7 N 89.1±1.8 86.8 81.7 81.7 86.8 86.8 86.8
2-methylpropanenitrile C4 H7 N 90.9±1.8 85.4 80.2 80.2 85.6 85.5 85.5
(2S)-2-aminobutanedioic acid C4 H7 NO4 136.0 127.6 127.6 136.2
butanenitrile C4 H7 N 90.2±1.8 83.0 78.0 78.0 83.1
4-chlorobutanoic acid C4 H7 ClO2 112.8 105.3 105.3 112.5
3-chlorobutanoic acid C4 H7 ClO2 115.6 108.0 108.0 115.3
2-chlorobutanoic acid C4 H7 ClO2 114.4 106.9 106.9 114.4 114.1

369
3-methoxypropanenitrile C4 H7 NO 98.7±2.0 95.9 89.9 89.9 95.7
pyrrolidin-2-one C4 H7 NO 80.0±0.2 82.7 75.7 75.7 82.8 82.7 82.7
3-methyl-1,3-oxazolidin-2-one C4 H7 NO2 96.5 88.9 88.9 96.4
ethyl chloroacetate C4 H7 ClO2 112.1±2.3 113.1 105.5 105.5 113.1
(NE)-N-ethylideneacetamide C4 H7 NO 91.7 85.4 85.4 91.8 91.7 91.7
2,5-dihydro-1H-pyrrole C4 H7 N 69.4 62.2 62.2 69.1 69.2 69.2
2-pyrrolidinethione C4 H7 NS 86.4 79.3 79.3 86.3 86.4
(1E)-1-fluoro-1-butene C4 H7 F 76.2 70.4 70.4 76.0 76.1 76.1
(1Z)-1-fluoro-1-butene C4 H7 F 74.8 74.6 74.7 74.7
(1E)-1-chloro-1-butene C4 H7 Cl 88.1±1.8 79.9 74.0 74.0
(1Z)-1-chloro-1-butene C4 H7 Cl 88.1±1.8 78.6 72.4 72.4 78.6 78.4 78.4

CV (J/mol K)
(1E)-1-bromo-1-butene C4 H7 Br 81.6 75.9 75.9 81.6
(1Z)-1-bromo-1-butene C4 H7 Br 80.5 74.4 74.4 80.4
2-ethyloxirane C4 H8 O 88.0±1.5 82.1 75.2 75.2 82.0 82.0
1,3-dioxane C4 H8 O2 81.2±1.6 81.9 73.8 73.8 81.6 81.8
1,3-dithiane C4 H8 S2 101.2 92.0 92.0 101.3 101.2
1,4-dichlorobutane C4 H8 Cl2 111.3±2.2 104.3 97.4 97.4 104.3 104.3
1,4-dioxane C4 H8 O2 83.9±0.2 84.3 76.5 76.5 84.1 84.2
1,4-oxathiane C4 H8 OS 92.6 84.0 84.0 92.5

370
but-1-ene C4 H8 77.3±0.2 74.3 68.9 68.9 74.3 74.2 74.2
butan-2-one C4 H8 O 94.4±0.9 90.8 84.7 84.7 90.9 90.7 90.7
2-methylpropanoic acid C4 H8 O2 95.8±0.3 102.6 95.7 95.7 102.8 102.6 102.6
3-methylthietane C4 H8 S 84.8 77.4 77.4 84.9 84.8
(2S)-2,4-diamino-4-oxo-butanoic acid C4 H8 N2 O3 146.5 138.0 138.0 146.1
1-chloro-2-(2-chloroethoxy)ethane C4 H8 Cl2 O 121.5±2.4 118.0 110.2 110.2 117.8
butanal C4 H8 O 96.0±1.8 86.4 80.6 80.6 86.5
butanoic acid C4 H8 O2 107.1±0.3 100.4 93.7 93.7 100.5 100.4 100.4
(Z)-but-2-en-1-ol C4 H8 O 93.0±1.9 90.1 84.2 84.2 90.2
(Z)-but-2-ene C4 H8 71.9±0.2 76.2 71.1 71.1 76.1 76.1 76.1
ethyl acetate C4 H8 O2 107.4±2.5 93.8 87.1 87.1 93.8 93.7 93.7

CV (J/mol K)
ethoxyethene C4 H8 O 89.5±1.8 80.8 74.1 74.1 89.0 88.9 88.9
2-methylpropanal C4 H8 O 90.8±0.6 89.3 83.4 83.4 89.4 89.2 89.2
methylcyclopropane C4 H8 73.9±1.5 69.1 62.8 62.8 69.0 69.0 69.0
2-methylprop-1-ene C4 H8 79.8±0.2 77.0 71.5 71.5 76.8 76.8
propyl formate C4 H8 O2 101.7±0.3 98.0 91.6 91.6 98.0
tetrahydrothiophene 1,1-dioxide C4 H8 O2 S 108.6±2.2 106.6 96.2 96.2 106.7
oxolane C4 H8 O 68.2±0.2 71.1 64.2 64.2 71.0
(E)-but-2-ene-1,4-diol C4 H8 O2 101.8±2.0 99.6 99.6 106.5

371
(Z)-but-2-ene-1,4-diol C4 H8 O2 95.6±1.9 106.0 82.8 82.8 105.9
(E)-but-2-en-1-ol C4 H8 O 91.5±1.8 90.6 84.8 84.8 90.7
methyl propanoate C4 H8 O2 103.0±2.1 101.9 95.1 95.1 101.9
3-aminobutyronitrile C4 H8 N2 103.8 96.9 96.9 103.8
thiolane C4 H8 S 83.0±0.8 78.9 71.5 71.5 78.9 78.9 78.9
thiolane 1-oxide C4 H8 OS 95.9 78.1 78.1 95.8
2-methoxy-1,3-dioxolane C4 H8 O3 100.5 91.2 91.2 100.0
cyclobutanol C4 H8 O 86.1±1.7 79.9 72.6 72.6 79.9 80.1
but-3-en-2-ol C4 H8 O 72.9±1.5 92.4 85.8 85.8 92.5 92.6
cyclobutane C4 H8 62.3±0.2 61.5 55.3 55.3 61.5 61.5
(E)-2-butene C4 H8 79.4±0.2 76.7 71.7 71.7 76.6 76.6 76.6

CV (J/mol K)
2,2-dimethyloxirane C4 H8 O 89.7±1.8 86.8 79.7 79.7 86.7 86.6 86.6
2-methyl-1,3-dioxolane C4 H8 O2 88.0 80.0 80.0 88.1
1-bromobutane C4 H9 Br 102.6±1.5 95.2 89.1 89.0 95.2
1-chloro-2-methylpropane C4 H9 Cl 100.3±2.8 95.9 89.4 89.4 96.0 95.9 95.9
1-chlorobutane C4 H9 Cl 101.6±1.5 93.4 87.2 87.2 93.4 93.3 93.3
2-bromo-2-methylpropane C4 H9 Br 108.2±2.2 102.3 95.6 95.6 102.4
2-bromobutane C4 H9 Br 104.4±2.1 98.2 91.9 91.9 98.2
2-chloro-2-methylpropane C4 H9 Cl 104.4±1.1 100.7 93.8 93.8 100.8

372
(2R)-2-chlorobutane C4 H9 Cl 103.8±0.2 90.0 90.0
morpholine C4 H9 NO 108.0±0.6 86.0 77.5 77.5 85.8 86.0
N-methylpropanamide C4 H9 NO 99.0 92.2 92.2 98.9 98.9
pyrrolidine C4 H9 N 72.8±0.2 74.2 66.9 66.9 74.2
(2S,3R)-2-amino-3-hydroxybutanoic acid C4 H9 NO3 132.4 124.5 124.5 132.5
N-ethylacetamide C4 H9 NO 107.2 100.1 100.1 107.2
3-chlorobutan-1-ol C4 H9 ClO 111.3 104.2 104.2 111.5 111.6
2-chlorobutan-1-ol C4 H9 ClO 111.4 104.3 104.3 111.5
1-chloro-2-ethoxyethane C4 H9 ClO 106.9 99.8 99.8 106.8 106.9 106.9
1-bromo-2-methylpropane C4 H9 Br 103.0±2.1 97.7 91.3 91.3 97.8
(2S)-2-bromobutane C4 H9 Br 97.8 91.4 91.5 97.8

CV (J/mol K)
(2R)-2-bromobutane C4 H9 Br 98.2 91.9 91.9 98.2
butanamide C4 H9 NO 109.2 102.6 102.6 109.6
2-methyl-2-nitropropane C4 H9 NO2 118.5±2.4 120.9 111.6 111.6 121.2 121.0
N,N-dimethylacetamide C4 H9 NO 101.9±2.0 108.1 93.1 93.1 107.8 108.1
2-fluoro-2-methylpropane C4 H9 F 101.0±2.0 97.6 90.5 90.5 97.6 97.4 97.4
1,2-dimethoxyethane C4 H10 O2 113.9±2.3 108.6 101.7 101.7 108.3 108.8
butane-1,4-diol C4 H10 O2 114.8±0.8 112.2 105.2 105.2 112.5 112.7
butane-1-thiol C4 H10 S 111.1±1.7 103.6 96.8 96.8 103.6 103.6 103.6

373
butan-1-ol C4 H10 O 99.6±0.2 97.3 91.0 91.0 97.4 97.5
2-methylpropan-1-ol C4 H10 O 102.9±2.1 99.4 93.0 93.0 99.7 99.9
2-methylpropane-2-thiol C4 H10 S 114.1±1.7 110.5 102.8 102.8 110.6 110.5
(3R)-butane-1,3-diol C4 H10 O2 114.6±2.3 114.4 106.8 106.8 114.9
(3S)-butane-1,3-diol C4 H10 O2 114.6±2.3 114.4 106.8 106.8 114.9
butane C4 H10 90.2±0.2 82.4 76.8 76.8 82.4 82.4
(2-hydroxyethoxy)ethan-2-ol C4 H10 O3 126.3±0.8 126.5 118.5 118.5 126.6
ethylsulfanylethane C4 H10 S 108.4±0.4 104.4 97.4 97.4 104.6 104.5
2-methylpropane C4 H10 88.4±0.2 84.6 78.8 78.8
2-methoxypropane C4 H10 O 104.4±1.9 98.8 91.9 91.9 98.7
pyrrolidin-1-ium C4 H10 N+ 77.2 69.7 69.7 77.2

CV (J/mol K)
2-ethoxyethanol C4 H10 O2 112.6±2.3 110.7 103.7 103.7 110.8
1-methoxypropane C4 H10 O 104.2±0.2 95.4 89.2 89.2 95.3 95.5 95.5
2-(2-hydroxyethylsulfanyl)ethanol C4 H10 O2 S 135.0±2.7 135.0 126.2 126.2 135.3
trimethoxymethane C4 H10 O3 124.7 116.0 116.0 124.2
butane-1,4-dithiol C4 H10 S2 124.9 116.8 116.8 124.9
1-[chloro(ethoxy)phosphoryl]oxyethane C4 H10 ClO3 P 165.3 154.9 154.9 164.8
diethyl sulfate C4 H10 O4 S 129.7±2.6 157.3 145.5 145.5 156.2
(2S)-butane-2-thiol C4 H10 S 109.9±2.1 106.5 99.2 99.2 106.4

374
ethyldisulfanylethane C4 H10 S2 133.2±0.3 118.0 109.9 109.9 118.0 118.0 118.0
diethyl sulfite C4 H10 O3 S 147.6 136.0 136.0 146.4
butane-2,3-diol C4 H10 O2 116.3±3.0 118.5 110.5 110.5 118.6
(2R,3R)-butane-2,3-diol C4 H10 O2 114.6±2.3 118.5 110.7 110.7 118.8
(2S,3S)-butane-2,3-diol C4 H10 O2 114.6±2.3 118.5 110.7 110.7 118.8 119.2
(2R,3S)-butane-2,3-diol C4 H10 O2 114.6±2.3 118.5 110.8 110.8 118.9 119.2
(2R)-butan-2-ol C4 H10 O 105.3±2.1 100.2 93.3 93.3 100.3 100.4 100.4
(2S)-butan-2-ol C4 H10 O 105.3±2.1 100.0 93.4 93.4 100.4
butane-1,2-diol C4 H10 O2 116.5±2.3 115.8 108.7 108.7 116.0
(2S)-butane-1,2-diol C4 H10 O2 113.1 105.9 105.9 113.4
(2R)-butane-1,2-diol C4 H10 O2 112.5 105.3 105.3 112.7

CV (J/mol K)
ethoxyethane C4 H10 O 110.3±1.4 95.7 89.2 89.2 95.8 95.8 95.8
2-methylpropan-2-ol C4 H10 O 105.4±0.2 104.5 97.0 97.0 105.0
2-hydroperoxy-2-methylpropane C4 H10 O2 124.2±2.5 114.5 105.6 105.6 114.6 114.5 114.5
1,1-dimethoxyethane C4 H10 O2 111.9 104.2 104.2 111.7
2-methylpropane-1-thiol C4 H10 S 111.9±1.9 99.1 99.1 106.3
2-methylsulfanylpropane C4 H10 S 110.1±1.8 107.5 100.1 100.1 107.6 107.5 107.5
2-(2-hydroxyethylamino)ethanol C4 H11 NO2 133.0±0.8 128.8 120.0 120.0 128.6
N-ethylethanamine C4 H11 N 109.3±2.2 99.2 92.4 92.4 99.3

375
2-methylpropan-1-amine C4 H11 N 107.9±2.2 102.8 95.3 95.3 102.7
butan-1-amine C4 H11 N 111.2±2.2 100.6 93.7 93.7 100.5 100.8 100.8
(2S)-butan-2-amine C4 H11 N 107.7±2.9 102.9 95.5 95.5 103.0
2-methylpropan-2-amine C4 H11 N 112.1±0.7 107.1 99.1 99.1 107.4
2-aminobutan-1-ol C4 H11 NO 117.5±0.2 117.9 110.0 110.0 118.0
diethyl hydrogen phosphate C4 H11 O4 P 168.4 157.6 157.6 167.9
tert-butylphosphine C4 H11 P 115.4 107.2 107.2 115.6 115.5
tert-butylarsine C4 H11 As 118.9 109.8 110.8 119.1
diethylarsine C4 H11 As 116.3 108.2 108.7 116.5
diethylphosphine C4 H11 P 111.6 103.9 103.9 111.9 111.8
2-(dimethylamino)ethanol C4 H11 NO 117.5±2.4 115.1 107.5 107.5 115.1

CV (J/mol K)
tetramethylammonium C4 H12 N+ 104.5 96.5 96.5 104.3
tetramethylphosphonium C4 H12 P+ 127.2 119.4 119.4 127.9
tetramethoxysilane C4 H12 O4 Si 168.7±3.4 172.4 172.4 180.3
tetramethylalumanuide C4 H12 Al− 155.2 148.1 148.1
tetramethylborate C4 H12 B− 126.8 119.7 119.7 127.4
N-[dimethylamino(fluoro)phosphoryl]-N- C4 H12 FN2 OP 172.7 162.1 162.1 171.7
methylmethanamine
tetramethylsilane C4 H12 Si 136.3±1.6 137.0 129.9 129.9 137.8

376
N-methyl-1-propanaminium C4 H12 N+ 101.4 94.7 94.7 101.5
2-(2-aminoethylamino)ethanol C4 H12 N2 O 136.7±2.7 132.8 123.7 123.7 132.8
N-(2-aminoethyl)ethane-1,2-diamine C4 H13 N3 144.0±2.9 135.9 126.2 126.2 135.7
2,3,4,5,6-pentafluoropyridine C5 F5 N 128.1 121.1 121.1 127.7
1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene C5 Cl6 166.4±3.3 157.8 149.0 149.0 157.4
thiophene-2-carbonitrile C5 H3 NS 87.9 81.2 81.2 87.7 87.7 87.7
2,6-difluoropyridine C5 H3 F2 N 91.1 83.5 83.5 90.6 90.6 90.6
penta-1,3-diyne C5 H4 84.0±1.7 80.3 71.3 71.3 81.1 80.3
2,4-cyclopentadien-1-one C5 H4 O 73.0 65.9 65.9 72.7 72.7 72.7
3-fluoropyridine C5 H4 FN 79.9 72.8 72.8 79.4 79.5

CV (J/mol K)
4-chloropyridine C5 H4 ClN 83.5 76.5 76.5 83.2 83.1
pyran-4-one C5 H4 O2 81.9 74.7 74.7 81.6 81.5 81.5
pyran-4-thione C5 H4 OS 85.4 78.4 78.4 85.0 85.1
thiopyran-4-thione C5 H4 S2 94.0 86.8 86.8 93.4 93.4
furan-2-carbaldehyde C5 H4 O2 90.0±0.4 83.3 76.6 76.6 83.2
2-fluoropyridine C5 H4 FN 79.3 72.2 72.2 78.9 78.9
2-bromopyridine C5 H4 BrN 85.7 78.7 78.9 85.5
3-chloropyridine C5 H4 ClN 83.7 76.8 76.8 83.4 83.4 83.4

377
cyclopent-4-ene-1,3-dione C5 H4 O2 86.7 79.6 79.6 86.7 86.5
3-methylfuran-2,5-dione C5 H4 O3 98.2±2.0 102.8 95.0 95.0 102.4 102.3
7H-purin-6-amine C5 H5 N5 112.7 103.3 103.3 112.5
2-amino-3,7-dihydropurin-6-one C5 H5 N5 O 131.8 120.9 120.9 131.5
pyridine C5 H5 N 69.6±0.5 67.6 60.9 60.9 67.3 67.3 67.3
1,2,3-pentatriene C5 H6 85.3 79.3 79.3 85.2 85.0 85.0
cyclopenta-1,3-diene C5 H6 67.1±1.4 65.4 58.4 58.4 65.3 65.2 65.2
1-penten-3-yne C5 H6 83.6±1.7 84.4 78.6 78.6 84.3
2-methylbut-1-en-3-yne C5 H6 87.6±1.8 78.0 70.6 70.6 78.7

CV (J/mol K)
2-methylfuran C5 H6 O 81.4±1.6 81.0 73.5 73.5 81.1 80.8 80.8
2-methylpyrimidine C5 H6 N2 81.1 73.7 73.7 81.0 89.2
2-methylthiophene C5 H6 S 87.0±0.2 88.8 81.3 81.3 88.5 88.4 88.4
3-methylfuran C5 H6 O 81.8±1.6 81.1 73.5 73.5 81.1 80.8 80.8
3-methylthiophene C5 H6 S 87.5±0.2 88.9 81.2 81.2 88.6 88.4 88.4
4H-pyran C5 H6 O 76.9 69.1 69.1 76.6 76.7 76.7
(Z)-pent-3-en-1-yne C5 H6 88.8±1.8 76.5 69.5 69.5 77.0 76.4 76.4

378
5-methyl-3H-furan-2-one C5 H6 O2 96.7 88.5 88.5 96.6 96.6
furan-2-ylmethanol C5 H6 O2 111.0±2.2 88.0 79.5 79.5 87.9 87.9 87.9
pyridinium C5 H6 N+ 70.5 63.8 63.8 70.4 70.2 70.2
5-methyl-1H-pyrimidine-2,4-dione C5 H6 N2 O2 114.2 105.7 105.7 114.1
(E)-pent-3-en-1-yne C5 H6 94.2±1.9 77.7 70.8 70.8 78.3 77.5 77.5
furan-2-ylmethanethiol C5 H6 OS 101.9 92.9 92.9 102.1
ethyl prop-2-ynoate C5 H6 O2 110.2 102.2 102.2 110.5
cyclopent-3-en-1-one C5 H6 O 78.8 71.8 71.8 78.8 78.6 78.6
cyclopent-2-en-1-one C5 H6 O 78.8 71.8 71.8 78.8 78.6 78.6
1-penten-4-yne C5 H6 85.9±1.7 83.1 75.9 75.9 83.8
3-methylbut-2-enenitrile C5 H7 N 99.9 94.0 94.0 99.7 99.8 99.8

CV (J/mol K)
cyclobutanecarbonitrile C5 H7 N 85.3 78.2 78.2 85.4
1-methylpyrrole C5 H7 N 82.5±0.2 76.1 68.0 68.0 76.3 75.8 75.8
ethyl 2-cyanoacetate C5 H7 NO2 117.4±2.4 123.7 115.9 115.9 123.7 123.8 123.8
pent-1-yne C5 H8 99.3±2.0 91.3 84.1 84.1 92.1
2-methylbuta-1,3-diene C5 H8 94.3±0.2 88.5 81.7 81.7 88.2 88.2 88.2
3,3-dimethylcyclopropene C5 H8 91.4 83.8 83.8 90.9 91.3 91.3
3,4-dihydro-2H-pyran C5 H8 O 83.4 75.3 75.3 83.3 83.3
3,6-dihydro-2H-pyran C5 H8 O 83.7 75.4 75.4 83.5

379
cyclopentanone C5 H8 O 87.0±0.2 86.6 78.7 78.7 86.7 86.4
cyclopentene C5 H8 72.8±0.3 71.4 64.3 64.3 71.3 71.3 71.3
ethyl prop-2-enoate C5 H8 O2 111.8±0.5 113.3 105.5 105.5 113.3
methyl 2-methylprop-2-enoate C5 H8 O2 107.7±0.4 116.1 108.1 108.1 115.9 115.8
oxan-4-one C5 H8 O2 99.0 90.1 90.1 98.9
(3E)-penta-1,3-diene C5 H8 92.2±1.9 88.5 82.3 82.3 88.2 88.2 88.2
(3Z)-penta-1,3-diene C5 H8 88.8±0.2 87.9 81.6 81.6 87.7 87.6 87.6
1,5-dimethylpyrazole C5 H8 N2 87.0 78.9 78.9 86.8 86.8
penta-1,4-diene C5 H8 95.8±7.0 72.0 65.1 65.1 71.9 71.7 71.7
pyrrolidine-1-carbonitrile C5 H8 N2 98.8 91.0 91.0
morpholine-4-carbonitrile C5 H8 N2 O 111.5 101.9 101.9 111.3

CV (J/mol K)
pentane-2,4-dione C5 H8 O2 105.9±0.4 117.6 110.0 110.0 117.6 117.5
1-cyclopropylethanone C5 H8 O 96.4 88.4 88.4 96.3 96.3
spiropentane C5 H8 79.8±1.6 78.2 69.9 69.9 77.9
3-methyl-1,2-butadiene C5 H8 94.7±3.1 93.2 86.7 86.7 93.0 93.0
2,3-pentadiene C5 H8 94.2±3.9 91.7 85.4 85.4 91.4 91.5
1,2-pentadiene C5 H8 92.5±0.3 90.1 83.4 83.4 89.9 90.0
pent-2-yne C5 H8 90.3±1.8 92.4 86.4 86.4 92.5 92.2 92.2
3-methyl-1-butyne C5 H8 99.3±2.0 93.5 86.1 86.1 94.4 93.5

380
penta-1,3-diene C5 H8 94.1±1.9 88.5 82.3 82.3 88.2 88.2
3-methylbut-3-en-2-one C5 H8 O 95.9±1.9 104.5 97.1 97.1 104.2 104.2
1,2,3,6-tetrahydropyridine C5 H9 N 87.5 78.8 78.8 87.4 87.4
1,3-dimethylimidazol-1-ium C5 H9 N2 98.2 89.7 89.7 98.1 97.9
2,2-dimethylpropanenitrile C5 H9 N 116.2±2.3 110.1 103.0 103.0 110.4
2-aminopentanedioic acid C5 H9 NO4 165.9±3.3 155.9 146.3 146.3 156.3
4-methyl-2,6,7-trioxa-1λ 5 - C5 H9 O4 P 138.2 125.2 125.2 145.6
pentanenitrile C5 H9 N 113.6±2.3 103.4 97.0 97.0 103.5
(2S)-pyrrolidine-2-carboxylic acid C5 H9 NO2 112.7 104.7 104.7 112.9
2-chloropentanoic acid C5 H9 ClO2 134.8 126.6 126.6 134.8

CV (J/mol K)
4-methyl-2,6,7-trioxa-1- C5 H9 O3 P 134.7 121.7 121.7 133.5
4-methyl-1-thioxo-2,6,7-trioxa-1- C5 H9 O3 PS 144.1 139.4 139.4 151.4
methyl 2-chlorobutanoate C5 H9 ClO2 136.2 127.3 127.3 136.1

381
N-acetyl-N-methyl-acetamide C5 H9 NO2 135.6 126.9 126.9 135.3
1-methyl-2-pyrrolidinone C5 H9 NO 95.0±0.8 104.4 96.6 96.6 104.4
2-isocyano-2-methylpropane C5 H9 N 111.9±2.2 111.6 104.5 104.5 111.8 111.6 111.6
1-methyl-2-pyrrolidinethione C5 H9 NS 108.9 100.9 100.9 108.7
(5R)-5-methyl-2-pyrrolidinethione C5 H9 NS 110.0 101.3 101.3 110.0
(1E)-1-fluoro-1-pentene C5 H9 F 105.8±2.1 96.7 89.5 89.5 96.5 96.6 96.6
(1Z)-1-fluoro-1-pentene C5 H9 F 105.8±2.1 95.2 87.8 87.8 95.0 95.1 95.1
(1E)-1-chloro-1-pentene C5 H9 Cl 100.3 93.1 93.1 100.1 100.1
(1Z)-1-chloro-1-pentene C5 H9 Cl 91.4 91.4 99.0
(1E)-1-bromo-1-pentene C5 H9 Br 95.0 95.0 102.0

CV (J/mol K)
(1Z)-1-bromo-1-pentene C5 H9 Br 100.9 93.4 93.4 100.8
1,1-dimethylcyclopropane C5 H10 98.7±2.0 93.3 85.5 85.5 93.1 93.1
pent-1-ene C5 H10 102.7±3.0 94.5 87.7 87.7 94.5 94.4
2,2-dimethylpropanal C5 H10 O 116.0±2.3 114.1 106.4 106.4 114.3
pentan-2-one C5 H10 O 115.1±3.5 111.1 103.7 103.7 111.2 111.0
3-methylbut-1-ene C5 H10 105.3±6.2 97.4 90.3 90.3 97.5 97.3 97.3
3-methylbutanoic acid C5 H10 O2 127.9±0.4 123.0 114.6 114.6 123.1
pentan-3-one C5 H10 O 121.5±0.2 102.7 103.3 103.3 111.1 110.9

382
butyl formate C5 H10 O2 124.8±0.4 118.3 110.6 110.6 118.3
cyclopentane C5 H10 74.6±0.4 69.7 70.5 70.5 69.6
ethyl (2S)-2-hydroxypropanoate C5 H10 O3 138.4±0.4 139.7 130.3 130.3 140.0
ethyl propanoate C5 H10 O2 126.7±2.5 122.5 114.2 114.2 122.6
(2S)-2,5-diamino-5-oxo-pentanoic acid C5 H10 N2 O3 164.4 154.7 154.7 165.0
2-methylpropyl formate C5 H10 O2 124.7±0.8 121.9 114.4 114.4 121.8
tert-butyl formate C5 H10 O2 125.2±3.8 126.1 117.4 117.4 126.2
pentanoic acid C5 H10 O2 129.7±0.4 120.7 112.7 112.7 120.9
propyl acetate C5 H10 O2 127.6±0.3 114.2 106.2 106.2 114.3
[(2S)-oxolan-2-yl]methanol C5 H10 O2 131.3±2.6 107.7 98.7 98.7 107.6
oxane C5 H10 O 89.3 80.7 80.7 89.2

CV (J/mol K)
methyl butanoate C5 H10 O2 126.4±0.3 122.3 114.1 114.1 122.3
(Z)-pent-2-ene C5 H10 94.1±4.3 96.0 89.4 89.4 96.0
(E)-pent-2-ene C5 H10 102.0±2.2 96.7 90.2 90.2 96.7
cyclopentanol C5 H10 O 96.8±1.9 96.5 88.1 88.1 96.5
2-methyltetrahydrofuran C5 H10 O 92.3±6.4 95.0 86.5 86.5 94.7
3-methylbutan-2-one C5 H10 O 104.2±2.1 113.2 105.5 105.5 113.3
diethylcyanamide C5 H10 N2 105.6 98.0 98.0 105.5
1,3-dimethylimidazolidin-2-one C5 H10 N2 O 123.6 115.0 115.0 123.6

383
thiane C5 H10 S 100.6±1.0 98.2 89.3 89.3 98.3 98.1 98.1
diethyl carbonate C5 H10 O3 134.2 125.1 125.1 134.3
2-methoxyethyl acetate C5 H10 O3 135.6 126.3 126.3 135.3
(1R,2S)-1,2-dimethylcyclopropane C5 H10 94.7±1.9 92.2 84.7 84.7 92.1 92.1
(1R,2R)-1,2-dimethylcyclopropane C5 H10 97.3±2.0 92.4 84.9 84.9 92.3 92.3
ethylcyclopropane C5 H10 89.8±1.8 89.4 81.6 81.6 89.3 89.2
1-methylcyclobutane C5 H10 85.1±1.7 84.8 77.0 77.0 84.8
2-methylbut-1-ene C5 H10 101.7±2.0 97.0 90.0 90.0 96.9
2-methylbut-2-ene C5 H10 96.7±1.9 100.0 93.6 93.6 99.8 99.8
selenane C5 H10 Se 102.0 93.7 93.3 102.1

CV (J/mol K)
2S,3S,4S,5R)-5-(hydroxymethyl)oxolane- C5 H10 O5 151.3 151.3
2,3,4-triol
3-methylthiolane 1,1-dioxide C5 H10 O2 S 129.7±2.6 130.3 118.6 118.6 130.4
2-methylbutanal C5 H10 O 115.3±1.1 110.2 103.1 103.1 110.2
2-methylthiolane C5 H10 S 105.7±0.7 93.9 93.9 102.7
1-bromopentane C5 H11 Br 123.8±2.5 115.5 108.1 108.0 115.5
1-chloro-3-methylbutane C5 H11 Cl 125.6±2.5 115.8 107.7 107.7 115.8
1-chloropentane C5 H11 Cl 124.1±1.1 113.8 106.2 106.2 113.8

384
(2S)-2-amino-4-methylsulfanylbutanoic acid C5 H11 NO2 S 160.2 150.1 150.1 160.5
1-methylpyrrolidine C5 H11 N 95.0±1.9 96.7 88.3 88.3 96.7
piperidine C5 H11 N 117.7±2.4 92.6 83.8 83.8 92.6
(2S)-2-amino-4-methylselanyl-butanoic acid C5 H11 NO2 Se 164.2 154.6 154.2 164.5
trimethyl glycine C5 H11 NO2 132.5 119.7 119.7 132.1
valine C5 H11 NO2 140.1 131.3 131.3 140.3
1-fluoro-2-methylbutane C5 H11 F 120.1±2.4 112.5 104.8 104.8 112.4
1-bromo-3-methylbutane C5 H11 Br 125.9±2.5 118.0 110.3 110.2 118.1
(2S)-1-bromo-2-methylbutane C5 H11 Br 128.0±2.6 118.4 110.5 110.5 118.4
(2R)-1-bromo-2-methylbutane C5 H11 Br 125.9±2.5 118.4 110.5 110.5 118.4
1-bromo-2,2-dimethylpropane C5 H11 Br 125.8±2.5 122.2 113.8 113.8 122.4

CV (J/mol K)
2-bromo-3-methylbutane C5 H11 Br 125.7±2.5 121.1 113.0 113.0 121.1
2-fluoro-2-methylbutane C5 H11 F 120.0±2.4 118.0 109.5 109.5 118.0
1-fluoropentane C5 H11 F 120.3±2.4 109.8 102.5 102.5 109.7
N,N-diethylformamide C5 H11 NO 124.4 116.2 116.2 124.3
N,N-dimethylpropanamide C5 H11 NO 120.8 120.3 120.3 120.7
N-tert-butylformamide C5 H11 NO 118.3±2.4 122.3 123.3 123.3 122.5

385
phosphinane C5 H11 P 105.1 95.5 95.5 105.3
pentane-1,5-diol C5 H12 O2 137.2±0.8 131.8 123.6 123.6 132.2
pentan-1-ol C5 H12 O 124.0±1.6 110.5 102.9 102.9 110.5
2-methylbutan-1-ol C5 H12 O 123.3±0.8 120.3 112.3 112.3 120.4
pentan-3-ol C5 H12 O 127.3±0.3 120.8 112.5 112.5 120.9
2-(2-methoxyethoxy)ethanol C5 H12 O3 147.5±3.0 144.8 135.5 135.5 144.6
2-methylbutane C5 H12 110.5±0.3 104.9 97.5 97.5 105.0
pentane C5 H12 111.6±0.3 102.7 95.8 95.8 102.8 102.7 102.7
1,1,3,3-tetramethylurea C5 H12 N2 O 146.7 137.1 137.1 146.6
1-ethoxypropane C5 H12 O 126.5±0.6 116.2 108.4 108.4 116.2

CV (J/mol K)
neopentane C5 H12 112.4±0.3 108.9 101.1 101.1 109.2
1-methoxybutane C5 H12 O 127.1±2.6 115.8 108.1 108.1 115.6
1,1,1-trimethoxyethane C5 H12 O3 151.2 140.3 140.3 150.8
2-methoxy-2-methylpropane C5 H12 O 125.2±2.3 123.9 114.9 114.9 123.9
3-methylbutane-1-thiol C5 H12 S 132.9±2.7 126.4 117.9 117.9 126.5
1-ethoxy-2-methoxyethane C5 H12 O2 129.4 120.9 120.9 129.2
(2R)-pentan-2-ol C5 H12 O 124.4±2.5 120.2 112.2 112.2 120.5

386
(2S)-pentan-2-ol C5 H12 O 124.4±2.5 120.1 111.9 111.9 120.3
ethoxymethoxyethane C5 H12 O2 123.5±2.5 128.4 119.1 119.1 128.3
2,2-dimethylpropan-1-ol C5 H12 O 125.2±1.1 124.6 115.9 115.9 124.8
2-propoxyethanol C5 H12 O2 135.1±2.7 131.5 123.0 123.0 131.6
1-methylsulfanylbutane C5 H12 S 131.9±0.7 124.9 116.4 116.4 125.0
2-methoxybutane C5 H12 O 127.4±1.2 111.1 111.1 119.1
2,2-dimethylpropane-1,3-diol C5 H12 O2 139.2±0.7 139.1 129.7 129.7 139.2
pentane-2,4-diol C5 H12 O2 140.0±2.9 137.9 128.6 128.6 138.3
pentane-2-thiol C5 H12 S 133.3±0.6 118.4 118.4 126.9 126.9
N-ethylpropan-1-amine C5 H13 N 129.5±2.6 123.8 115.1 115.1 123.8

CV (J/mol K)
1-[ethoxy(methyl)phosphoryl]oxyethane C5 H13 O3 P 176.3 164.8 164.8 175.9
1,1,3,3-tetramethylguanidine C5 H13 N3 125.9 114.8 114.8 125.2
N-ethyl-N-methylethanamine C5 H13 N 128.2±1.6 112.7 112.7 121.1
2-[2-hydroxyethyl(methyl)amino]ethanol C5 H13 NO2 152.6±1.0 142.0 142.0 152.2
pentan-1-amine C5 H13 N 131.9±0.3 120.8 112.5 112.5 120.8
ethyl(trimethyl)azanium C5 H14 N+ 125.4 115.8 115.8 125.3
2-hydroxyethyl(trimethyl)azanium C5 H14 NO+ 140.8 130.6 130.6 140.9
N,N-dimethyl-1-propanaminium C5 H14 N+ 123.2 114.6 114.6 123.2

387
pentane-1,5-diamine C5 H14 N2 152.6±1.4 138.8 129.2 129.2 138.8
N-[dimethylamino(methyl)phosphoryl]-N- C5 H15 N2 OP 188.3 176.5 176.5 188.0
methylmethanamine
1,2,3,4,5,6-hexafluorobenzene C6 F6 146.7±0.8 146.8 139.5 139.5 147.6
1,2,3,4,5,6-hexachlorobenzene C6 Cl6 166.9±0.3 166.5 158.0
1-chloro-2,3,4,5,6-pentafluorobenzene C6 F5 Cl 150.1±3.0 149.6 141.9 141.9 149.7
1,2,3,4,5-pentafluorobenzene C6 HF5 134.7±2.7 134.2 126.3 126.3 134.2
1,2,3,4-tetrafluorobenzene C6 H2 F4 122.3±2.5 121.6 113.6 113.6 121.5
1,3,5-hexatriyne C6 H2 95.6±1.9 91.6 77.5 77.5 95.2 92.1 92.1

CV (J/mol K)
1,2,4-trichlorobenzene C6 H3 Cl3 120.7±0.2 119.9 111.7 111.7 119.6
1,2,4-trifluorobenzene C6 H3 F3 110.4±2.2 109.2 100.9 100.9 108.7
1,3,5-trifluorobenzene C6 H3 F3 110.3±2.2 109.4 100.7 100.7 108.8
1,2,3-trichlorobenzene C6 H3 Cl3 120.3±0.2 119.5 111.4 111.4 119.3
1,3,5-trichlorobenzene C6 H3 Cl3 120.8±0.3 120.4 112.1 112.1 120.0 119.6
1,2-dibromobenzene C6 H4 Br2 116.2±9.6 107.6 99.2 100.2 107.3
1,2-dichlorobenzene C6 H4 Cl2 105.3±0.5 103.7 95.8 95.8 103.6
1,2-difluorobenzene C6 H4 F2 98.5±2.0 96.6 88.7 88.7 96.4

388
1,3-difluorobenzene C6 H4 F2 98.0±2.0 96.8 88.5 88.5 96.4 96.1
1,3-dibromobenzene C6 H4 Br2 108.9±0.3 107.8 99.7 100.4 107.5
1-chloro-2-nitrobenzene C6 H4 ClNO2 128.3±1.8 115.5 105.4 105.4 114.9
1-fluoro-4-nitrobenzene C6 H4 FNO2 120.1 110.0 110.0 119.2
pyridine-2-carbonitrile C6 H4 N2 93.0 85.7 85.7 92.9 93.0 93.0
cyclohexa-3,5-diene-1,2-dione C6 H4 O2 98.0 90.3 90.3 98.0 97.7 97.7
pyridine-3-carbonitrile C6 H4 N2 91.2±1.8 92.9 85.8 85.8 92.7 92.8 92.8
pyridine-4-carbonitrile C6 H4 N2 92.9 85.7 85.7 92.7

CV (J/mol K)
1,4-difluorobenzene C6 H4 F2 98.1±2.0 96.8 88.6 88.6 96.4
2-chloro-1,3,2-benzodioxaphosphole C6 H4 ClO2 P 128.8 117.5 117.5 128.0
bicyclo[2.2.0]hexa-1(4),2,5-triene C6 H4 72.4 66.0 66.0 72.5 72.3 72.3
cyclohexa-2,5-diene-1,4-dione C6 H4 O2 99.2±0.3 97.6 90.3 90.3 97.5 96.9 96.9
pyridine-2-carbaldehyde C6 H5 NO 96.0 88.5 88.5 95.8
3-chlorophenol C6 H5 ClO 109.8±2.2 107.9 99.7 99.7 107.3

389
pyridine-4-carbaldehyde C6 H5 NO 96.0 88.6 88.6 95.7 95.8
bromobenzene C6 H5 Br 91.2±1.3 89.9 82.1 82.5 89.7
chlorobenzene C6 H5 Cl 89.7±0.2 88.0 80.4 80.4 88.0 87.5 87.5
fluorobenzene C6 H5 F 85.9±0.2 84.3 76.5 76.5 84.1 83.7
nitrobenzene C6 H5 NO2 114.1±4.8 107.6 98.0 98.0 107.2
3,5-dichloroaniline C6 H5 Cl2 N 131.3±2.6 130.4 120.7 120.7 129.5
2,6-dichloroaniline C6 H5 Cl2 N 129.2 119.8 119.8 128.5
4-chlorobenzenethiol C6 H5 SCl 114.7 105.9 105.9 114.4
dichloro(phenyl)phosphane C6 H5 Cl2 P 130.6 121.5 121.5 130.3
4-chlorophenol C6 H5 ClO 109.8±2.2 107.9 99.8 99.8 107.4 107.2
2-chloroaniline C6 H6 ClN 116.7±2.3 113.3 104.0 104.0 112.7

CV (J/mol K)
2-ethenylfuran C6 H6 O 92.5 83.9 83.9 92.4
benzene-1,3-diol C6 H6 O2 115.4±2.3 112.0 103.1 103.1 110.9
benzene C6 H6 74.2±0.2 71.9 64.5 64.5 72.0 71.5 71.5
benzenethiol C6 H6 S 96.5±0.2 98.6 90.1 90.1 98.4 97.9
fulvene C6 H6 80.0 72.0 72.0 79.7 79.7 79.7
phenol C6 H6 O 95.4±0.9 91.7 83.8 83.8 91.3 91.1
4-nitroaniline C6 H6 N2 O2 146.0±10.2 133.8 122.5 122.5 132.7
4-chloroaniline C6 H6 ClN 116.6±2.3 109.0 100.5 100.5 108.5

390
4-fluoroaniline C6 H6 FN 109.9 100.6 100.6 109.2
4-bromoaniline C6 H6 BrN 115.5 106.1 106.5 114.8
hexa-1,5-diyne C6 H6 107.7±2.2 100.0 91.1 91.1 101.3 99.9 99.9
benzeneselenol C6 H6 Se 92.7 84.2 84.9 100.9
benzene-1,2-diol C6 H6 O2 111.8±2.2 111.5 103.3 103.3 110.9 110.7
benzene-1,4-diol C6 H6 O2 115.3±0.2 112.6 104.3 104.3 111.6 111.7
2-methylpyridine C6 H7 N 91.7±0.3 93.2 85.4 85.4 93.1
4-methylpyridine C6 H7 N 91.4±0.2 93.0 76.9 76.9 92.7 84.4
aniline C6 H7 N 100.6±1.6 97.4 88.4 88.4 96.9
3-methylpyridine C6 H7 N 91.5±0.3 84.8 77.1 77.1 84.5
3-(hydroxymethyl)pyridine C6 H7 NO 107.9 99.0 99.0 107.4

CV (J/mol K)
phenylphosphane C6 H7 P 94.8 86.1 86.1 94.9
phenylarsane C6 H7 As 98.0 88.4 89.3 98.0
1H-phosphepine C6 H7 P 104.9 95.3 95.3 104.6 104.6
1H-arsepine C6 H7 As 109.4 99.4 99.9 109.0
1-methylpyridinium C6 H8 N+ 86.6 78.8 78.8 86.5 86.3 86.3
3-methylcyclopent-2-en-1-one C6 H8 O 103.6 95.5 95.5 103.5 103.3 103.3
dimethyl (Z)-but-2-enedioate C6 H8 O4 158.6±3.2 154.1 144.0 144.0 153.9
phenylsilane C6 H8 Si 110.3 101.2 101.2 110.3

391
phenylhydrazine C6 H8 N2 115.1±2.3 114.2 103.6 103.6 113.8
cyclohexa-1,4-diene C6 H8 86.6±0.2 83.9 76.0 76.0 83.8 83.6
cyclohexa-1,3-diene C6 H8 86.5±0.9 84.1 76.0 76.0 84.0 83.8
(3E)-hexa-1,3,5-triene C6 H8 105.7±2.1 100.0 92.8 92.8 99.7 99.7 99.7
hexa-1,3,5-triene C6 H8 100.0 92.8 92.8 99.7 99.6
1-methylcyclopenta-1,3-diene C6 H8 93.8±1.9 90.3 82.2 82.2 90.1
(3Z)-1,3,5-hexatriene C6 H8 105.7±2.1 99.5 92.0 92.0 99.2 99.1
2,3-dimethylthiophene C6 H8 S 114.2±3.3 106.0 97.6 97.6 105.7 105.6
benzene-1,4-diamine C6 H8 N2 125.9±2.5 115.3 106.6 106.6 114.4 114.5 114.5
1-fluorocyclohexene C6 H9 F 101.7 92.8 92.8 101.5

CV (J/mol K)
2-(2-methyl-5-nitro-1H-imidazol-1- C6 H9 N3 O3 161.7
yl)ethanol
4-methyl-5-thiazoleethanol C6 H9 NOS 133.9 133.9
1,1-difluorocyclohexane C6 H10 F2 118.8 108.3 108.3 118.6
hex-1-yne C6 H10 122.6±2.5 111.7 103.0 103.0 112.5
3,3-dimethylbut-1-yne C6 H10 115.2±2.3 118.2 108.9 108.9 119.2
(3R)-3-methylcyclopentan-1-one C6 H10 O 109.8 100.4 100.4 110.0
cyclohexanone C6 H10 O 109.5±4.6 104.3 95.3 95.3 104.3

392
cyclohexene C6 H10 93.0±0.3 90.1 81.5 81.5 90.1
diethyl oxalate C6 H10 O4 157.1±3.2 162.3 151.9 151.9 162.3
(2S)-2-amino-3-(3H-imidazol-1-ium-4- C6 H10 N3 O2 + 156.5 145.6 145.6 156.2
yl)propanoic acid
4-methylpent-3-en-2-one C6 H10 O 140.5±0.7 127.0 119.0 119.0 126.8
1-propylimidazole C6 H10 N2 109.2 109.2
ethyl 3-oxobutanoate C6 H10 O3 139.6±0.7 149.8 140.7 140.7 149.8
piperidine-1-carbonitrile C6 H10 N2 117.0 107.5 107.5 117.0
2-acetyloxyethyl acetate C6 H10 O4 157.1±3.2 161.7 150.5 150.5 161.5
5-ethyl-1-methyl-pyrazole C6 H10 N2 106.3 96.6 96.6 106.2
hexa-1,5-diene C6 H10 110.9±2.2 92.1 84.0 84.0 92.1 91.8 91.8

CV (J/mol K)
4-methylpenta-1,3-diene C6 H10 114.9±2.3 111.8 104.2 104.2 111.5 111.5
(3E)-2-methylpenta-1,3-diene C6 H10 116.8±1.8 111.1 103.2 103.2 110.7 110.7
1-methylcyclopentene C6 H10 92.2±0.3 96.0 87.8 87.8 95.9
3-methylcyclopentene C6 H10 91.5±0.3 94.9 86.3 86.3 94.9
4-methylcyclopentene C6 H10 91.5±0.3 94.8 86.2 86.2 94.7 94.6
1,2-hexadiene C6 H10 120.0±2.4 110.2 102.0 102.0 110.0
(3Z)-1,3-hexadiene C6 H10 109.9±2.2 99.9 99.9
(3E)-1,3-hexadiene C6 H10 112.7±2.2 108.5 100.8 100.8 108.3 108.2

393
(4Z)-hexa-1,4-diene C6 H10 109.9±2.2 108.6 100.6 100.6 108.5
(4E)-hexa-1,4-diene C6 H10 111.0±1.4 108.9 101.1 101.1 108.8
2,3-hexadiene C6 H10 116.0±2.3 111.7 103.9 103.9 111.5
(2E,4E)-hexa-2,4-diene C6 H10 117.5±3.5 111.0 103.7 103.7 110.6 110.7
(2Z,4E)-hexa-2,4-diene C6 H10 109.2±2.2 94.8 87.3 87.3 94.6 94.5 94.5
(2Z,4Z)-hexa-2,4-diene C6 H10 109.2±2.2 93.8 86.2 86.2 93.6
3-methylpenta-1,2-diene C6 H10 114.9±2.3 113.3 105.3 105.3 113.2
4-methyl-1,2-pentadiene C6 H10 114.9±2.3 113.3 104.9 104.9 113.2 113.1 113.1
(3Z)-3-methylpenta-1,3-diene C6 H10 116.4±2.0 112.3 104.5 104.5 112.1
(3Z)-2-methylpenta-1,3-diene C6 H10 114.9±2.3 109.8 101.7 101.7 109.3
(3E)-3-methylpenta-1,3-diene C6 H10 114.9±2.3 112.3 104.5 104.5 112.1

CV (J/mol K)
2-methyl-2,3-pentadiene C6 H10 122.1±2.5 115.3 107.8 107.8 115.1
3-methylidenepent-1-ene C6 H10 122.1±2.5 100.9 100.9 109.0
2,3-dimethylbuta-1,3-diene C6 H10 122.1±2.5 111.9 103.5 103.5 111.6
hex-2-yne C6 H10 112.2±2.3 104.7 97.2 97.2 104.7 104.4 104.4
hex-3-yne C6 H10 109.8±2.2 111.9 96.0 96.0 103.8 103.5 103.5
3-methyl-1-pentyne C6 H10 121.3±2.4 114.2 105.3 105.3 115.0 114.2

394
4-methyl-1-pentyne C6 H10 121.3±2.4 114.1 105.1 105.1 114.9
4-methylpent-2-yne C6 H10 115.2±2.3 115.2 107.5 107.5 115.4
(2R)-2-hydroxypropyl acrylate C6 H10 O3 152.3 141.7 141.7 152.1
(E)-2-methylpent-2-enal C6 H10 O 129.4±2.6 123.4 115.8 115.8 123.4
propyl prop-2-enoate C6 H10 O2 148.6±3.0 134.3 124.9 124.9 134.2
1,2,3-trimethylimidazol-1-ium C6 H11 N2 + 131.8 122.4 122.4 131.7
1-ethyl-3-methylimidazolium C6 H11 N2 + 118.2 108.1 108.1 118.2
4-methylpentanenitrile C6 H11 N 134.8±2.7 126.3 118.1 118.1 126.3
azepan-2-one C6 H11 NO 127.5±2.5 121.5 111.7 111.7 121.7
chlorocyclohexane C6 H11 Cl 115.0±3.1 111.0 101.6 101.6 111.0
fluorocyclohexane C6 H11 F 108.4±2.2 106.6 96.7 96.7 106.4

CV (J/mol K)
ethyl 2-chlorobutanoate C6 H11 ClO2 156.8 146.5 146.5 156.8
hexanenitrile C6 H11 N 136.8±2.7 123.8 116.0 116.0 123.9
nitrocyclohexane C6 H11 NO2 131.5 119.9 119.9 131.4
N-prop-2-enylprop-2-en-1-amine C6 H11 N 130.0±2.6 123.4 113.8 113.8 123.2
hexan-2-one C6 H12 O 141.2±1.5 131.5 122.7 122.7 131.6
1-ethenoxybutane C6 H12 O 132.1±2.7 128.1 118.8 118.8 127.9

395
cyclohexane C6 H12 97.8±1.1 95.9 87.1 87.1 95.9
4-hydroxy-4-methylpentan-2-one C6 H12 O2 151.9±0.3 152.6 142.1 142.1 153.0
ethyl butanoate C6 H12 O2 148.3±1.0 142.9 133.3 133.3 143.0
hexanoic acid C6 H12 O2 152.8±0.3 141.1 131.7 131.7 141.3
2-methylpropyl acetate C6 H12 O2 146.8±1.2 145.9 135.9 135.9 145.8
tert-butyl acetate C6 H12 O2 147.3±0.4 142.3 131.9 131.9 142.5
2,4,6-trimethyl-1,3,5-trioxane C6 H12 O3 140.5±2.8 149.0 135.9 135.9 148.9
pentyl formate C6 H12 O2 147.7±0.3 138.7 129.5 129.5 138.7
[(2S)-butan-2-yl] acetate C6 H12 O2 147.0±0.4 146.0 136.1 136.1 146.1
cyclohexanol C6 H12 O 121.8±3.6 114.4 104.7 104.7 114.6
4-(dimethylamino)butyronitrile C6 H12 N2 141.6 132.5 132.5 141.6

CV (J/mol K)
hex-1-ene C6 H12 126.2±1.7 107.7 99.4 99.4 107.7
3-methyloxane C6 H12 O 113.1 103.2 103.2 113.0
1,3-dimethyl-1,3-diazinan-2-one C6 H12 N2 O 142.9 132.5 132.5 142.8
3,3-dimethylbutan-2-one C6 H12 O 135.0±0.3 137.7 128.1 128.1 138.0
butyl acetate C6 H12 O2 147.8±4.2 134.6 125.1 125.1 134.6
methyl pentanoate C6 H12 O2 149.0±3.0 142.7 133.1 133.1 142.7
(2S,5R)-2,5-dimethyltetrahydrofuran C6 H12 O 107.3±2.2 118.6 118.5
4-methylpentan-2-one C6 H12 O 138.7±0.7 124.3 124.3 133.2

396
cyclohexanethiol C6 H12 S 117.1±2.4 121.1 111.0 111.0 121.0
2-ethoxyethyl acetate C6 H12 O3 156.3±3.1 156.9 146.4 146.4 156.8
(E)-hex-2-ene C6 H12 126.1±2.6 117.2 109.2 109.2 117.1
methylcyclopentane C6 H12 101.3±0.2 101.7 92.8 92.8 101.7
1-ethyl-1-methylcyclopropane C6 H12 118.0±2.4 113.7 104.3 104.3 113.5
(1S,2R)-1-ethyl-2-methylcyclopropane C6 H12 115.0±2.3 112.4 103.4 103.4 112.3
(1R,2S)-1-ethyl-2-methylcyclopropane C6 H12 115.0±2.3 112.7 103.7 103.7 112.6
1,1,2-trimethylcyclopropane C6 H12 117.1±2.4 116.8 107.8 107.8 116.6
1-cyclopropylpropane C6 H12 112.7±2.3 109.4 100.1 100.1 109.3
isopropylcyclopropane C6 H12 118.0±2.4 112.5 103.2 103.2 112.5
(1R,2S)-1,2-dimethylcyclobutane C6 H12 110.3±2.2 108.0 98.8 98.8 108.1

CV (J/mol K)
(1R,2R)-1,2-dimethylcyclobutane C6 H12 110.3±2.2 108.7 99.7 99.7 108.7
cis-1,3-dimethylcyclobutane C6 H12 110.3±2.2 108.5 99.5 99.5 108.5
trans-13-dimethylcyclobutane C6 H12 110.3±2.2 108.2 99.1 99.1 108.2
ethylcyclobutane C6 H12 108.1±2.2 105.3 96.1 96.1 105.3
(Z)-hex-2-ene C6 H12 119.8±2.9 116.1 107.9 107.9 116.1
(Z)-hex-3-ene C6 H12 118.5±3.9 115.3 107.0 107.0 115.3
(E)-hex-3-ene C6 H12 128.0±2.7 116.4 108.3 108.3 116.4
2-methylpent-1-en C6 H12 128.9±2.1 117.0 108.4 108.4 116.9

397
3-methylpent-1-ene C6 H12 136.2±2.7 117.3 108.8 108.8 117.3
4-methylpent-1-ene C6 H12 120.2±2.4 117.5 109.0 109.0 117.5
(Z)-4-methylpent-2-ene C6 H12 127.9±3.4 119.2 110.9 110.9 119.2
(E)-4-methylpent-2-ene C6 H12 130.0±6.9 119.9 111.8 111.8 119.9
2-methylpent-2-en C6 H12 120.4±2.6 119.9 111.9 111.9 119.7
(Z)-3-methylpent-2-ene C6 H12 121.2±3.5 119.9 111.9 111.9 119.7
(E)-3-methylpent-2-ene C6 H12 118.3±0.2 120.2 112.2 112.2 120.0
2,3-dimethylbut-1-ene C6 H12 126.2±11.2 119.7 111.1 111.1 119.6
2-ethylbut-1-ene C6 H12 121.5±4.7 117.1 108.5 108.5 117.0

CV (J/mol K)
2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane- C6 H12 O6 181.9 181.9
2,3,4,5-tetrol
(3R,4S,5R,6R)-6-(hydroxymethyl)oxane- C6 H12 O6 188.1 188.1
2,3,4,5-tetrol
(3S,4S,5S,6R)-6-(hydroxymethyl)oxane- C6 H12 O6 186.2 186.2
2,3,4,5-tetrol
(3S,4R,5S,6S)-6-Methyltetrahydro-2H- C6 H12 O5 170.8
398
propyl propanoate C6 H12 O2 147.6±1.1 133.0 133.0 142.6
cyclohexanamine C6 H13 N 124.9±2.5 117.5 107.1 107.1 117.5
(2S,3S)-2-amino-3-methyl-pentanoic acid C6 H13 NO2 161.1 150.9 150.9 161.2
(2S)-2-amino-4-methylpentanoic acid C6 H13 NO2 160.8 150.5 150.5 161.0
N,N-diethylacetamide C6 H13 NO 148.9 138.6 138.6 148.8
1-bromohexane C6 H13 Br 149.0±3.0 135.9 127.1 127.0 135.9
3-fluorohexane C6 H13 F 143.0±2.9 133.5 124.3 124.3 133.4
1-fluorohexane C6 H13 F 143.2±2.9 130.2 121.5 121.5 130.1
1-methylpiperidine C6 H13 N 138.8±2.8 114.9 104.9 104.9 114.9
N-butylacetamide C6 H13 NO 148.6 139.3 139.3 148.7
1-diethoxyphosphorylethanone C6 H13 O4 P 205.4 192.2 205.1

CV (J/mol K)
1-diethoxyphosphorylethene C6 H13 O3 P 188.0 175.6 175.6 187.5
4-ethylmorpholine C6 H13 NO 129.9 118.4 118.4 129.6
1,1-dimethylpyrrolidin-1-ium C6 H14 N+ 122.5 111.4 111.4 122.4
(4S)-2-methylpentane-2,4-diol C6 H14 O2 164.7±0.5 163.0 151.8 151.8 163.4
3-methylpentan-1-ol C6 H14 O 147.5±0.3 140.7 131.3 131.3 140.9
(2S)-2-amino-5- C6 H14 N4 O2 204.6 191.1 191.1 204.9
acid
399
1-ethoxybutane C6 H14 O 149.7±0.5 136.5 127.3 127.3 136.5
2-(2-ethoxyethoxy)ethanol C6 H14 O3 169.0±3.4 165.5 154.6 154.6 165.5
1-methoxy-2-(2-methoxyethoxy)ethane C6 H14 O3 169.9±3.4 163.0 152.5 152.5 162.7
2-propan-2-yloxypropane C6 H14 O 151.3±3.8 143.0 132.7 132.7 143.3
2-butoxyethanol C6 H14 O2 157.7±0.3 151.5 141.7 141.7 151.6
hexane C6 H14 133.9±0.5 123.1 114.8 114.8 123.2
(2S)-2,6-diaminohexanoic acid C6 H14 N2 O2 189.9±3.8 176.4 165.1 165.1 176.6
1-propoxypropane C6 H14 O 147.6±3.4 136.6 127.5 127.5 136.6
hexan-1-ol C6 H14 O 146.8±2.6 138.0 128.9 128.9 138.2
2-ethoxy-2-methylpropane C6 H14 O 148.7±1.3 144.7 125.7 125.7 144.9
2-methoxy-2-methyl-butane C6 H14 O 151.7±0.3 144.3 133.8 133.8 144.2

CV (J/mol K)
2-propan-2-ylsulfanylpropane C6 H14 S 161.6±1.1 151.1 140.6 140.6 151.3
2-[2-(2-hydroxyethoxy)ethoxy]ethanol C6 H14 O4 183.8±3.7 180.1 167.6 167.6 179.6
hexane-1,6-dithiol C6 H14 S2 165.7 154.7 154.7 165.6
hexane-1-thiol C6 H14 S 157.6±2.6 144.4 134.7 134.7 144.5
hexane-2-thiol C6 H14 S 155.9±3.1 147.3 137.4 137.4 147.4
(2S)-hexane-2-thiol C6 H14 S 147.3 137.4 137.4 147.3
(2R)-hexane-2-thiol C6 H14 S 147.3 137.4 137.4 147.3
3-methylpentane C6 H14 132.3±1.4 125.3 116.5 116.5 125.3

400
2-methylpentane C6 H14 133.5±0.6 125.5 116.9 116.9 125.6
2,2-dimethylbutane C6 H14 132.8±0.7 129.5 120.2 120.2 129.7
2,3-dimethylbutane C6 H14 130.7±0.7 128.0 119.0 119.0 128.1
2-ethylbutan-1-ol C6 H14 O 146.3±0.8 131.7 131.7
hexan-3-ol C6 H14 O 148.8±1.5 141.2 131.6 131.6 141.3
1-methoxypentane C6 H14 O 150.0±3.0 136.1 127.1 127.1 136.0
1-methylsulfanylpentane C6 H14 S 155.2±0.3 145.3 135.4 135.4 145.4
2-methylpentane-1,3-diol C6 H14 O2 161.1±1.1 158.4 148.1 148.1 158.8
1-propylsulfanylpropane C6 H14 S 153.1±0.5 145.3 135.4 135.4 145.4
N-propan-2-ylpropan-2-amine C6 H15 N 150.6±3.0 147.0 136.2 136.2 147.0
N-propylpropan-1-amine C6 H15 N 149.0±3.0 140.2 130.6 130.6

CV (J/mol K)
lysine+ C6 H15 N2 O2 + 174.8 163.8 163.8 174.7
2,2’,2”-nitrilotriethanol C6 H15 NO3 189.1±0.3 175.5 175.5
N,N-diethylethanamine C6 H15 N 155.5±3.6 132.1 132.1
triethyl phosphate C6 H15 O4 P 200.5 187.3 187.3 200.0
1-[ethoxy(ethyl)phosphoryl]oxyethane C6 H15 O3 P 196.4 183.6 183.6 196.0
N,N-dimethylbutan-1-amine C6 H15 N 150.6±2.1 131.1 131.1
trimethyl(propyl)azanium C6 H16 N+ 146.1 135.1 135.1 146.0
N-[bis(dimethylamino)phosphoryl]-N- C6 H18 N3 OP 226.6 212.8 212.8 226.1

401
methylmethanamine
N-[bis(dimethylamino)phosphinothioyl]-N- C6 H18 N3 PS 232.4 218.2 218.2 231.8
methylmethanamine
1,2,3,4,5-pentafluoro-6-methylbenzene C7 H3 F5 156.0±3.1 159.4 150.9 150.9 159.7
benzonitrile C7 H5 N 100.7±2.0 96.9 89.2 89.2 97.0
isocyanobenzene C7 H5 N 98.7 91.0 91.0 98.6 98.3
trichloromethylbenzene C7 H5 Cl3 138.0±0.3 141.3 130.1 130.1 141.1
trifluoromethylbenzene C7 H5 F3 122.0±0.3 124.9 114.3 114.3 124.5
benzoyl chloride C7 H5 ClO 112.8±0.2 114.8 105.5 105.5 114.7
benzoyl bromide C7 H5 BrO 116.6 107.7 107.9 116.6
1,3-benzothiazole C7 H5 NS 107.0 97.0 97.0 106.9

CV (J/mol K)
2,4-dichloro-1-methylbenzene C7 H6 Cl2 129.9±0.7 129.1 120.1 120.1 128.9
1,2-dichloro-4-methylbenzene C7 H6 Cl2 129.4±2.6 129.3 120.5 120.5 129.2
benzaldehyde C7 H6 O 103.3±0.2 99.9 92.0 92.0 99.9 99.6
dichloromethylbenzene C7 H6 Cl2 120.9±2.4 123.1 112.9 112.9 123.0
2-hydroxybenzaldehyde C7 H6 O2 124.2±2.5 113.7 106.4 106.4 113.4
1,4-dibromo-2-methylbenzene C7 H6 Br2 143.1±2.9 124.9 115.5 116.4 124.6
2,4-difluoro-1-methylbenzene C7 H6 F2 107.5±2.2 122.0 112.8 112.8 121.6
1-chloro-2-methyl-benzene C7 H7 Cl 113.1±0.5 112.9 104.1 104.1 113.0

402
1-chloro-4-methylbenzene C7 H7 Cl 113.1±0.5 105.2 96.6 96.6 113.5
1-fluoro-2-methyl-benzene C7 H7 F 108.3±2.2 109.5 100.6 100.6 109.3
1-chloro-3-methylbenzene C7 H7 Cl 113.5±2.3 113.6 96.6 96.6 113.5
1-fluoro-3-methylbenzene C7 H7 F 107.4±2.2 109.9 101.0 101.0 101.4
1-fluoro-4-methylbenzene C7 H7 F 107.3±2.2 109.8 92.7 92.7 109.7
chloromethylbenzene C7 H7 Cl 102.3±15.8 108.0 98.7 98.7 108.0
1-bromo-4-methyl-benzene C7 H7 Br 115.0±2.3 107.1 98.2 98.6 106.9
1-methyl-4-nitrobenzene C7 H7 NO2 137.1±6.3 124.9 114.2 114.2 124.5
benzamide C7 H7 NO 119.2±0.2 116.1 106.5 106.5 116.1

CV (J/mol K)
(4-chlorophenyl)methanethiol C7 H7 ClS 134.1 123.9 123.9 134.1
1-(3-pyridinyl)ethanone C7 H7 NO 120.0 110.7 110.7 119.8
bicyclo[2.2.1]hepta-2,5-diene C7 H8 97.3±2.0 88.4 77.2 77.2 88.1
2-methylphenol C7 H8 O 118.9±0.2 117.0 108.0 108.0 116.5
methoxybenzene C7 H8 O 103.5±2.1 110.5 100.9 100.9 110.3
toluene C7 H8 95.9±0.7 89.1 80.7 80.7 97.5

403
2-methoxyphenol C7 H8 O2 123.1±2.5 131.0 121.0 121.0 130.4
phenylmethanol C7 H8 O 103.3±0.4 104.2 94.8 94.8 112.2
cyclohepta-1,3,5-triene C7 H8 97.9±2.0 96.0 87.1 87.1 95.8
methylsulfanylbenzene C7 H8 S 116.4±3.6 119.3 109.6 109.6 119.3
phenylmethanethiol C7 H8 S 132.4±2.7 118.0 108.1 108.1 118.1
4-methoxybenzenethiol C7 H8 OS 129.0 118.8 118.8 128.6
3-methylbenzenethiol C7 H8 S 121.3±2.4 124.2 114.7 124.0
2-methylaniline C7 H9 N 121.8±0.2 121.5 111.4 111.4 121.1
N-methylaniline C7 H9 N 116.9±2.3 117.2 106.9 106.9 117.1

CV (J/mol K)
2,4-dimethylpyridine C7 H9 N 112.6±2.3 102.2 93.3 93.3 102.0
phenylmethanamine C7 H9 N 117.8±0.4 114.7 104.7 104.7 114.6
3-ethylpyridine C7 H9 N 117.6±2.4 112.8 103.5 103.5 112.5
cyclohepta-1,3-diene C7 H10 109.4±2.2 103.4 94.0 94.0 103.2
1-methyl-1-phenylhydrazine C7 H10 N2 135.2 123.3 123.3 135.2
dicyclopropylmethanone C7 H10 O 122.6 111.1 111.1 122.4

404
bicyclo[2.2.1]hept-2-ene C7 H10 104.4±2.1 93.6 82.5 82.5 93.4
cyclohex-3-ene-1-carbaldehyde C7 H10 O 122.5±0.5 108.7 108.7
2,3,5-trimethylthiophene C7 H10 S 137.0±2.8 123.0 113.9 113.9 122.8
methylidenecyclohexane C7 H12 111.3 101.1 101.1 111.2
hept-1-yne C7 H12 142.7±2.9 132.1 122.0 122.0 132.9
1-(5-methyl-1,3-dioxan-5-yl)ethanone C7 H12 O3 159.4 146.4 146.4 159.2
diethyl propanedioate C7 H12 O4 173.4±3.5 182.5 170.2 170.2 182.6
1-ethylcyclopent-1-ene C7 H12 118.6±2.4 116.0 106.3 106.3 116.0
1,2-dimethylcyclopent-1-ene C7 H12 120.8±2.4 120.7 111.5 111.5 120.6

CV (J/mol K)
(3R,4R)-3,4-dimethylcyclopent-1-ene C7 H12 120.8±2.4 117.9 107.7 107.7 117.9
(3R,4S)-3,4-dimethylcyclopent-1-ene C7 H12 120.8±2.4 117.8 107.6 107.6 117.8
(3R,5S)-3,5-dimethylcyclopent-1-ene C7 H12 120.8±2.4 118.5 108.4 108.4 118.5
(3R,5R)-3,5-dimethylcyclopent-1-ene C7 H12 120.8±2.4 118.2 108.1 108.1 118.2

405
hept-2-yne C7 H12 138.3±2.8 125.0 116.2 116.2 125.0
hept-3-yne C7 H12 138.3±2.8 124.1 115.2 115.2 124.3
3-methylhex-1-yne C7 H12 144.2±2.9 134.1 123.9 123.9 135.0
4-methylhex-1-yne C7 H12 144.2±2.9 134.7 124.4 124.4 135.5
5-methylhex-1-yne C7 H12 144.2±2.9 134.3 123.8 123.8 135.1
4-methylhex-2-yne C7 H12 138.1±2.8 135.8 126.8 126.8 136.0
5-methylhex-2-yne C7 H12 138.1±2.8 135.7 126.6 126.6 135.8
3-ethylpent-1-yne C7 H12 144.2±2.9 134.8 124.6 124.6 135.5
3,3-dimethylpent-1-yne C7 H12 144.1±2.9 138.8 128.0 128.0 139.7

CV (J/mol K)
4,4-dimethylpent-2-yne C7 H12 138.0±2.8 139.9 130.3 130.3
cycloheptene C7 H12 115.5±0.4 110.4 100.4 100.4 110.4
2-methylhex-3-yne C7 H12 138.1±2.8 134.7 125.5 125.5 135.0
bicyclo[2.2.1]heptane C7 H12 109.3±12.8 99.5 88.3 88.3 99.4
2-methylpropyl prop-2-enoate C7 H12 O2 170.6±3.4 146.1 146.1 157.1
ethenyl 2,2-dimethylpropanoate C7 H12 O2 156.7±3.1 162.5 150.8 150.8 162.5
1-(2-methoxyethyl)-3-methyl-imidazol-3- C7 H13 N2 O+ 160.7 148.5 148.5 160.5

406
ium
1-propyl-3-methylimidazolium C7 H13 N2 + 147.4 135.9 135.9 147.3
2,4-dimethylpentan-3-one C7 H14 O 141.2±2.8 155.7 145.2 145.2 155.8
heptan-2-one C7 H14 O 164.7±2.8 151.8 141.7 141.7 152.0
heptan-3-one C7 H14 O 162.2±5.7 150.2 140.1 140.1 150.4
(1R,3S)-3-methylcyclohexan-1-ol C7 H14 O 141.5±2.8 137.0 125.5 125.5 137.1
(1S,3R)-3-methylcyclohexan-1-ol C7 H14 O 141.5±2.8 137.6 126.1 126.1 137.7
pentyl acetate C7 H14 O2 167.4±0.4 155.0 144.1 144.1 155.0
hept-1-ene C7 H14 131.2±18.4 128.0 118.4 118.4 128.0
cycloheptane C7 H14 123.5±0.4 108.2 97.8 97.8 108.2
methyl hexanoate C7 H14 O2 173.5±3.5 163.0 152.1 152.1 163.1

CV (J/mol K)
heptan-4-one C7 H14 O 162.2±5.7 150.1 140.0 140.0 151.8
di(propan-2-yl)cyanamide C7 H14 N2 169.9 157.4 157.4 169.9
methylcyclohexane C7 H14 127.2±0.5 119.6 109.3 109.3 119.7
heptanoic acid C7 H14 O2 176.2±3.5 162.9 151.9 151.9 162.7
3-methyl-1-butyl acetate C7 H14 O2 165.4±0.3 165.9 154.6 154.6 166.0
ethylcyclopentane C7 H14 125.2±0.3 121.6 111.1 111.1 121.7
1,1-dimethylcyclopentane C7 H14 128.6±4.2 126.3 115.5 115.5 126.4
(1R,2S)-1,2-dimethylcyclopentane C7 H14 129.4±4.2 124.6 114.0 114.0 124.6

407
(1R,2R)-1,2-dimethylcyclopentane C7 H14 129.7±4.2 125.4 115.1 115.1 125.4
(1R,3S)-1,3-dimethylcyclopentane C7 H14 129.7±4.2 125.1 114.9 114.9 125.2
(1R,3R)-1,3-dimethylcyclopentane C7 H14 129.7±4.2 124.7 114.1 114.1 124.7
(2Z)-hept-2-ene C7 H14 139.0±0.3 136.6 127.0 127.0 136.5
(2E)-hept-2-ene C7 H14 148.4±4.8 137.3 127.8 127.8 137.2
(3Z)-hept-3-ene C7 H14 137.3±1.2 135.9 126.1 126.1 135.9
(3E)-hept-3-ene C7 H14 146.6±4.6 136.7 127.2 127.2 136.7
2-methylhex-1-ene C7 H14 149.1±0.3 137.6 127.7 127.7 137.5
3-methylhex-1-ene C7 H14 145.5±0.3 138.2 128.1 128.1 138.1
4-methylhex-1-ene C7 H14 144.4±1.4 138.2 128.2 128.2 138.1
5-methylhex-1-ene C7 H14 146.5±0.9 137.8 127.7 127.7 137.8

CV (J/mol K)
2-methylhex-2-ene C7 H14 143.5±2.9 139.8 130.2 130.2 139.7
(2Z)-3-methylhex-2-ene C7 H14 143.5±2.9 140.0 130.4 130.4 139.8
(2E)-3-methylhex-2-ene C7 H14 143.5±2.9 140.1 130.7 130.7 140.0

408
2-ethylpent-1-ene C7 H14 147.7±3.0 137.3 127.2 127.2 137.2
3-ethylpent-1-ene C7 H14 145.4±2.9 138.6 128.7 128.7 138.6
2,3-dimethylpent-1-ene C7 H14 147.2±3.0 140.6 130.5 130.5 140.5
3-ethylpent-2-ene C7 H14 143.5±2.9 140.2 130.7 130.7 140.1

CV (J/mol K)
(2Z)-3,4-dimethylpent-2-ene C7 H14 143.3±2.9 143.1 133.4 133.4 143.0
(2Z)-4,4-dimethylpent-2-ene C7 H14 143.1±2.9 143.8 133.4 133.4 143.9
(2E)-4,4-dimethylpent-2-ene C7 H14 143.1±2.9 144.0 126.1 126.1 144.0
2-methyl-3-methylidenepentane C7 H14 147.2±3.0 139.9 129.7 129.7 139.8
2,3,3-trimethylbut-1-ene C7 H14 150.4±3.0 143.7 132.8 132.8 143.7
(2E)-3,4-dimethylpent-2-ene C7 H14 146.9±4.6 143.1 133.4 133.4 143.0

409
1-bromoheptane C7 H15 Br 169.6±0.7 156.3 146.0 146.0 156.4
1-fluoroheptane C7 H15 F 166.1±3.3 150.6 140.4 140.4 150.5
N-methylcyclohexylamine C7 H15 N 144.3±2.9 137.7 126.0 126.0 137.6
(2R)-heptan-2-ol C7 H16 O 170.8±0.6 161.3 150.3 150.3 161.4
(3R)-heptan-3-ol C7 H16 O 171.6±1.5 161.6 150.5 150.5 161.6
heptane C7 H16 156.5±0.6 143.5 133.7 133.7 143.5
heptan-1-ol C7 H16 O 169.8±3.1 158.4 147.9 147.9 158.6
3-ethylpentan-3-ol C7 H16 O 170.4±3.4 166.2 154.4 154.4 166.4
2,4-dimethylpentan-3-ol C7 H16 O 170.1±3.4 166.8 155.1 155.1 166.8
heptane-1-thiol C7 H16 S 181.1±3.4 164.8 153.7 153.7 164.9
2-acetyloxyethyl(trimethyl)azanium C7 H16 NO2 + 186.8 173.1

CV (J/mol K)
3-methylhexane C7 H16 155.9±2.0 146.1 136.1 136.1 146.2
3,3-dimethylpentane C7 H16 156.9±0.8 150.1 139.4 139.4 150.2
2-methylhexane C7 H16 155.8±0.6 145.9 135.8 135.8 146.0
2,2,3-trimethylbutane C7 H16 154.5±0.7 152.3 141.3 141.3 152.5
3-ethylpentane C7 H16 145.8 135.6 135.6 145.8

410
(3S)-3-methylhexane C7 H16 164.9±3.3 146.1 136.1 136.1 146.2
dimethyl(pentyl)azanium C7 H18 N+ 166.5 154.1 154.1 166.4
2,5-dicarboxy-1,4-benzoquinon-diate C8 H2 O6 155.3 143.9 154.8
2,5-dicarboxy-1,4-benzoquinone C8 H4 O6 177.3 167.6 167.6 176.0
quinoxaline C8 H6 N2 112.7 102.4 102.4 112.6
ethynylbenzene C8 H6 106.6±2.1 105.5 95.2 95.2 106.5
1-[(Z)-[(5-nitrofuran-2- C8 H6 N4 O5 213.4
dione
1-benzoselenophene C8 H6 Se 115.8 104.5 105.6 115.6
2-phenylacetonitrile C8 H7 N 119.3±2.4 117.9 108.5 108.5 109.7

CV (J/mol K)
4-methylbenzonitrile C8 H7 N 152.3±3.1 114.1 105.4 105.4 114.2
1-(4-chlorophenyl)ethanone C8 H7 ClO 140.2 130.0 130.0 140.0
indole C8 H7 N 111.5±1.7 110.9 100.5 100.5 110.9
1H-arsindole C8 H7 As 124.0 111.2 112.8 123.7
1-phenylethanone C8 H8 O 104.3±0.8 124.1 114.2 114.2 124.1
phenyl acetate C8 H8 O2 138.4 127.0 127.0 138.4
methyl benzoate C8 H8 O2 115.6±2.3 135.9 125.2 125.2 135.8
methyl 2-hydroxybenzoate C8 H8 O3 135.7±2.7 155.1 135.5 135.5 154.6

411
ethenylbenzene C8 H8 117.1±4.0 109.4 99.6 99.6 109.3
cyclooctatetraene C8 H8 114.8±0.5 111.2 100.3 100.3 111.2
4-methoxybenzaldehyde C8 H8 O2 138.4 128.3 138.1
2-hydroxy-1-phenylethanone C8 H8 O2 139.6 128.8 128.8 139.4
1,3-dihydro-2-benzofuran C8 H8 O 112.8±0.2 112.5 101.6 101.6 112.0
3-methylbenzaldehyde C8 H8 O 126.8±2.5 116.5 116.5 125.5
N-methyl-N-phenyl-formamide C8 H9 NO 140.0 129.6 129.6 139.8
2,3-dihydro-1H-indole C8 H9 N 116.9 105.4 105.4 116.7
1-chloro-2,3-dimethylbenzene C8 H9 Cl 137.5±4.9 130.0 120.1 120.1 130.1
4-chloro-1,2-dimethylbenzene C8 H9 Cl 137.5±4.9 122.2 112.4 112.4 122.1
1,2-dimethoxybenzene C8 H10 O2 149.6 138.0 138.0 149.2

CV (J/mol K)
2,4-dimethylphenol C8 H10 O 147.8±0.3 134.3 132.7 132.7 133.7
1,3,7-trimethylpurine-2,6-dione C8 H10 N4 O2 193.6±3.9 188.8 175.2 175.2 188.1
ethylbenzene C8 H10 119.0±0.3 117.1 107.2 107.2 117.2
1,2-dimethylbenzene C8 H10 124.0±0.2 113.9 104.2 104.2 113.9

412
1-phenylethanol C8 H10 O 136.3±3.3 135.1 124.2 124.2 135.2
2-ethylphenol C8 H10 O 141.2±3.1 136.8 126.4 126.4 136.4
ethoxybenzene C8 H10 O 123.9±2.5 131.5 120.5 120.5 131.4
2-phenylethanol C8 H10 O 132.7±2.7 132.1 121.4 121.4 132.4
(3E,5E)-octa-1,3,5,7-tetraene C8 H10 134.0 124.8 124.8 133.5
4-ethylphenol C8 H10 O 143.5±3.7 126.6 126.6 136.6
2,3-dimethylphenol C8 H10 O 153.1±4.5 131.3 131.3 141.4
1-methoxy-2-methylbenzene C8 H10 O 124.7 124.7 135.3
1-methoxy-3-methylbenzene C8 H10 O 127.8 117.2 117.2 127.6

CV (J/mol K)
1-methoxy-4-methylbenzene C8 H10 O 136.0 125.4 125.4 135.8
2,4-dimethylaniline C8 H11 N 145.0±1.8 138.7 135.9 135.9 146.5
N,N-dimethylaniline C8 H11 N 129.4±2.6 137.3 125.7 125.7 137.3
N-ethylaniline C8 H11 N 138.9±2.8 137.6 125.9 125.9 137.6
2,4,6-trimethylpyridine C8 H11 N 134.7±2.7 136.3 126.2 126.2 136.1
N-methyl-1-phenylmethanamine C8 H11 N 118.7±2.4 133.8 122.8 122.8 133.8

413
2-ethylaniline C8 H11 N 148.3±3.0 141.3 129.7 140.9
1-ethyl-1-phenylhydrazine C8 H12 N2 156.5 142.9 142.9 156.3
(1E,5Z)-cycloocta-1,5-diene C8 H12 124.4 112.7 112.7 124.3
2-chloro-N,N-di(prop-2-enyl)acetamide C8 H12 ClNO 184.0 170.9 170.9 184.2
(1Z,5Z)-cycloocta-1,5-diene C8 H12 130.6±1.2 123.7 112.5 112.5 123.6
(1Z,4Z)-cycloocta-1,4-diene C8 H12 124.2 112.9 112.9 124.2
4-ethenylcyclohex-1-ene C8 H12 129.1±2.6 125.9 114.6 114.6 126.0
(1Z,3Z)-cycloocta-1,3-diene C8 H12 122.9 122.8
1-propylcyclopent-1-ene C8 H14 141.5±2.8 136.1 124.9 124.9 136.1
1,2,3-trimethylcyclopent-1-ene C8 H14 141.5±2.8 144.0 133.3 133.3 144.0
1,5,5-trimethylcyclopent-1-ene C8 H14 141.5±2.8 144.3 132.7 132.7 144.3

CV (J/mol K)
oct-1-yne C8 H14 167.3±3.4 150.9 138.8 138.8 151.7
oct-3-yne C8 H14 161.2±3.2 152.5 142.1 142.1 152.7
oct-4-yne C8 H14 161.2±3.2 153.0 142.6 142.6 144.8
3-ethyl-3-methylpent-1-yne C8 H14 161.2±3.2 159.4 147.2 147.2 160.2
cyclooctene C8 H14 134.1±0.3 129.7 118.1 118.1 129.8
1-butyl-3-methylimidazol-3-ium C8 H15 N2 + 167.7 154.9 154.9 167.7
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6- C8 H15 NO6 232.1
414
N-[(2R,3S,4S,5S)-4,5,6-trihydroxy-2- C8 H15 NO5 216.0 216.0
octan-2-one C8 H16 O 187.8±3.3 172.2 160.6 160.6 172.4
octanoic acid C8 H16 O2 198.2±4.0 181.9 169.6 169.6 182.1
4-methylpentan-2-yl acetate C8 H16 O2 189.6±3.8 186.8 174.1 174.1 186.9
hexan-2-yl acetate C8 H16 O2 186.8 174.1 174.1 186.9
2,2,5,5-tetramethyltetrahydrofuran C8 H16 O 169.6 155.4 155.4 169.8
cyclooctane C8 H16 137.6±0.4 137.7 125.9 125.9 137.8
2-methylpropyl 2-methylpropanoate C8 H16 O2 182.5±0.9 188.8 176.0 176.0 188.9
2-(2-ethoxyethoxy)ethyl acetate C8 H16 O4 212.4±4.3 211.3 211.2
propylcyclopentane C8 H16 146.5±4.2 141.7 129.6 129.6 141.8

CV (J/mol K)
1-ethyl-1-methylcyclopentane C8 H16 147.8±3.0 146.8 134.5 134.5 146.8
(1S,2R)-1-ethyl-2-methylcyclopentane C8 H16 151.4±3.0 145.0 133.0 133.0 145.0
(1R,2R)-1-ethyl-2-methylcyclopentane C8 H16 151.4±3.0 144.7 132.8 132.8 144.7
(1S,3R)-1-ethyl-3-methylcyclopentane C8 H16 151.4±3.0 145.5 133.9 133.9 145.5
(1S,3S)-1-ethyl-3-methylcyclopentane C8 H16 151.4±3.0 145.2 133.4 133.4 145.1
1,1,2-trimethylcyclopentane C8 H16 148.1±4.7 149.1 136.6 136.6 149.1
1,1,3-trimethylcyclopentane C8 H16 148.1±4.7 149.6 137.4 137.4 149.8
(1R,2R,3S)-1,2,3-trimethylcyclopentane C8 H16 153.7±3.1 147.3 135.0 135.0 147.3

415
(1R,3R)-1,2,3-trimethylcyclopentane C8 H16 150.8±4.0 147.7 135.6 135.6 147.7
(1R,2S,3S)-1,2,3-trimethylcyclopentane C8 H16 153.7±3.1 148.9 137.2 137.2 148.9
(1R,2S,4R)-1,2,4-trimethylcyclopentane C8 H16 153.7±3.1 147.8 135.8 135.8 147.9
(1S,2R)-1,2,4-trimethylcyclopentane C8 H16 150.8±4.0 147.8 135.8 135.8 147.9
(1S,2S)-1,2,4-trimethylcyclopentane C8 H16 153.7±3.1 148.6 136.9 136.9 148.6
1-ethyl-3-methylcyclopentane C8 H16 154.0±3.1 145.2 133.1 133.1 145.2
ethylcyclohexane C8 H16 153.3±3.3 139.6 127.7 127.7 139.6
1,1-dimethylcyclohexane C8 H16 148.3±2.7 144.2 131.9 131.9 144.4
(1R,2S)-1,2-dimethylcyclohexane C8 H16 145.5±3.6 142.7 130.7 130.7 142.7
(1S,2S)-1,2-dimethylcyclohexane C8 H16 149.1±2.4 142.7 130.6 130.6 142.7
(1R,3S)-1,3-dimethylcyclohexane C8 H16 147.1±2.6 143.4 131.7 131.7 143.5

CV (J/mol K)
(1R,4R)-1,4-dimethylcyclohexane C8 H16 147.7±2.4 142.4 130.3 130.3 142.5
oct-1-ene C8 H16 172.4±4.5 155.0 143.5 143.5 155.0
(2Z)-oct-2-ene C8 H16 164.6±2.4 156.6 145.5 145.5 156.5
(2E)-oct-2-ene C8 H16 171.0±5.2 157.4 146.4 146.4 157.2
(3Z)-oct-3-ene C8 H16 163.9±3.3 156.4 145.2 145.2 156.3
(3E)-oct-3-ene C8 H16 166.4±0.8 157.2 146.3 146.3 157.2

416
(4Z)-oct-4-ene C8 H16 163.9±3.3 155.8 144.5 144.5 155.8
(4E)-oct-4-ene C8 H16 170.1±5.9 156.7 145.7 145.7 156.7
2-methylhept-1-ene C8 H16 171.2±1.4 157.7 146.1 146.1 157.6
(4R)-4-methylhept-1-ene C8 H16 169.6±0.5 158.5 147.0 147.0 158.4
(2Z)-3-methylhept-2-ene C8 H16 166.4±3.3 160.7 149.8 149.8 160.6
(2E)-3-methylhept-2-ene C8 H16 166.4±3.3 161.0 150.2 150.2 160.8

CV (J/mol K)

417
3-methylideneheptane C8 H16 169.2±3.4 157.7 146.3 146.3 157.7
3-ethylhex-1-ene C8 H16 168.9±1.4 158.3 146.8 146.8 158.3
4-ethylhex-1-ene C8 H16 169.9±3.4 158.3 146.8 146.8 158.3
2,3-dimethylhex-1-ene C8 H16 170.1±3.4 160.6 148.9 148.9 160.5

CV (J/mol K)
3,5-dimethyl-1-hexene C8 H16 169.7±3.4 160.7 149.0 149.0 160.8

418
(2Z)-3-ethylhex-2-ene C8 H16 166.4±3.3 160.5 149.6 149.6 160.5
(2E)-3-ethylhex-2-ene C8 H16 166.4±3.3 160.6 149.6 149.6 160.5
(2Z)-4-ethylhex-2-ene C8 H16 166.1±3.3 160.2 149.2 149.2 160.2
(2E)-4-ethylhex-2-ene C8 H16 166.1±3.3 161.0 150.1 150.1 161.0
(2Z)-3,4-dimethylhex-2-ene C8 H16 166.2±3.3 163.5 152.5 152.5 163.4
(2E)-3,4-dimethylhex-2-ene C8 H16 166.2±3.3 163.9 152.9 152.9 163.8

CV (J/mol K)
(2E)-4,5-dimethylhex-2-ene C8 H16 165.9±0.3 152.1 152.1 163.3
3-ethyl-3-hexene C8 H16 166.4±3.3 160.0 148.9 148.9 160.0

419
4-methyleneheptane C8 H16 170.3±3.4 157.3 145.8 145.8 157.3
2-methyl-3-methylenehexane C8 H16 170.1±3.4 160.8 149.2 149.2 160.7
3-methyl-4-methylidenehexane C8 H16 170.1±3.4 160.9 149.4 149.4 160.8
2-methyl-4-methylidenehexane C8 H16 170.1±3.4 160.2 148.4 148.4 160.1

CV (J/mol K)
3-ethyl-2-methylpent-1-ene C8 H16 170.1±3.4 161.2 149.8 149.8 161.1
2,3,3-trimethylpent-1-ene C8 H16 170.0±3.4 164.3 152.0 152.0 164.2

420
(2Z)-3-ethyl-4-methylpent-2-ene C8 H16 166.2±3.3 163.1 151.9 151.9 163.1
(2E)-3-ethyl-4-methylpent-2-ene C8 H16 166.2±3.3 162.9 151.8 151.8 162.9
(2Z)-3,4,4-trimethylpent-2-ene C8 H16 166.1±3.3 166.7 146.5 146.5 166.7
(2E)-3,4,4-trimethylpent-2-ene C8 H16 166.1±3.3 167.2 155.5 155.5 167.2
2,4-dimethyl-3-methylidenepentane C8 H16 169.9±3.4 163.3 151.6 151.6 163.4
2-ethyl-3,3-dimethylbut-1-ene C8 H16 170.0±3.4 163.5 151.3 151.3 163.6
1-chlorooctane C8 H17 Cl 194.0±3.9 174.9 163.1 163.1 175.0

CV (J/mol K)
1-bromooctane C8 H17 Br 194.8±3.9 176.7 165.0 164.9 176.7
1-fluorooctane C8 H17 F 189.0±3.8 171.0 159.4 159.4 170.9
N,N-dimethylcyclohexanamine C8 H17 N 158.8 145.6 145.6 158.7
N,N-diethylbutanamide C8 H17 NO 188.8 175.8 175.8 188.8
3-amino-5-morpholinomethyl-2- C8 H17 N3 O3 207.4
oxazolidinone
octan-1-ol C8 H18 O 192.7±3.6 178.6 166.9 166.9 178.8
(2R)-2-ethylhexan-1-ol C8 H18 O 191.8±0.3 181.1 168.9 168.9 181.1

421
(2R)-octan-2-ol C8 H18 O 193.8±0.6 181.7 169.3 169.3 181.8
octane C8 H18 179.2±0.6 163.9 152.7 152.7 164.0
3-methylheptane C8 H18 176.9±0.8 166.6 155.1 155.1 166.6
2,2,4-trimethylpentane C8 H18 179.5±0.9 172.4 159.9 159.9 172.5
1-butoxybutane C8 H18 O 194.6±1.2 177.3 165.3 165.3 177.3
2-methyl-2-[(2-methylpropan-2- C8 H18 O 196.8±4.3 192.7 177.7 177.7 192.8
yl)oxy]propane
2-tert-butyldisulfanyl-2-methylpropane C8 H18 S2 234.5±8.1 222.6 207.0 207.0 222.6
2-tert-butylsulfanyl-2-methylpropane C8 H18 S 201.8±4.7 200.6 185.8 185.8 200.7
1-butylsulfanylbutane C8 H18 S 199.5±1.5 186.0 173.4 173.4 186.1
1-ethoxy-2-(2-ethoxyethoxy)ethane C8 H18 O3 212.1±4.3 203.4 189.2 189.2 203.3

CV (J/mol K)
1,2-bis(2-methoxyethoxy)ethane C8 H18 O4 226.2±4.5 217.4 203.3 203.3 217.0
1-(butylsulfinyl)butane C8 H18 OS 202.4 187.4 187.4 202.2
3-ethyl-3-methylpentane C8 H18 179.2±0.8 170.4 158.0 158.0 170.3
3-ethylhexane C8 H18 180.9±0.6 165.5 153.7 153.7 165.5
3-ethyl-2-methylpentane C8 H18 183.7±0.3 168.8 157.0 157.0 168.8
2,2-dimethylhexane C8 H18 179.4±0.8 170.0 157.1 157.1 169.7

422
2,2,3,3-tetramethylbutane C8 H18 180.8±3.6 162.5 162.5
N-butylbutan-1-amine C8 H19 N 194.7±3.9 180.8 168.5 168.5 180.9
dibutyl hydrogen phosphite C8 H19 O3 P 239.6 223.9 223.9 238.8

CV (J/mol K)
tetraethylazanium C8 H20 N+ 188.1 173.8 173.8 188.0
N-(diethylsulfamoyl)-N-ethylethanamine C8 H20 N2 O2 S 251.8 233.3 251.3
tetraethoxysilane C8 H20 O4 Si 247.0
isoquinoline C9 H7 N 123.0±3.3 116.6 105.7 105.7 116.4
quinoline C9 H7 N 123.5±3.1 116.6 105.8 105.8 116.5
quinolin-8-ol C9 H7 NO 147.3±0.3 132.8 122.5 122.5 132.5
2-acetyloxybenzoic acid C9 H8 O4 161.9±3.2 179.7 166.7 166.7 179.3
(E)-3-phenylprop-2-enal C9 H8 O 134.4 124.3 124.3 134.3

423
(Z)-3-phenylprop-2-enal C9 H8 O 133.9 123.4 123.4 133.7
1H-indene C9 H8 115.4±0.9 112.0 101.0 101.0 112.0
2-methyl-1-benzothiophene C9 H8 S 137.2 125.8 125.8 137.0
2-methyl-1-benzofuran C9 H8 O 133.5±2.7 129.2 117.7 117.7
prop-1-en-2-ylbenzene C9 H10 132.3±0.3 132.0 120.9 120.9 131.9
1-phenylpropan-2-one C9 H10 O 145.9 134.2 134.2 146.0
1-phenylpropan-1-one C9 H10 O 143.6 132.4 132.4 143.7
ethyl benzoate C9 H10 O2 135.3±2.7 156.5 144.4 144.4 156.5
1-(4-methylphenyl)ethanone C9 H10 O 133.2 122.3 122.3 133.3
ethyl 2-hydroxybenzoate C9 H10 O3 172.2 160.0 160.0 172.2
2,3-dihydro-1H-indene C9 H10 122.4±0.2 118.3 107.0 107.0 118.4

CV (J/mol K)
(1Z)-prop-1-en-1-ylbenzene C9 H10 132.5±5.9 130.6 119.7 119.7 130.4
prop-2-en-1-ylbenzene C9 H10 133.6±2.7 129.5 118.3 118.3 129.5
1-ethenyl-3-methylbenzene C9 H10 134.1±3.6 134.9 124.1 124.1 134.8
1-ethenyl-2-methylbenzene C9 H10 133.6±4.0 134.0 123.1 123.1 133.9
(1E)-prop-1-en-1-ylbenzene C9 H10 136.8±2.7 131.9 121.0 121.0 131.8
2-phenylpropanal C9 H10 O 145.4±2.9 120.9
[(E)-prop-1-enyl]benzene C9 H10 137.2±0.7 131.9 131.8
(2S)-2-amino-3-phenylpropanoic acid C9 H11 NO2 182.2±3.7 172.7 160.1 160.1 172.9

424
tyrosine C9 H11 NO3 192.5 179.4 179.4 192.2
(1-methylethyl)benzene C9 H12 146.4±6.9 140.2 128.7 128.7 140.4
1,3,5-trimethylbenzene C9 H12 139.2±2.8 123.7 113.2 113.2 123.7
2-propan-2-ylphenol C9 H12 O 161.8±3.2 159.6 147.5 147.5 159.2
3-phenylpropan-1-ol C9 H12 O 156.2±3.1 152.5 140.5 140.5 152.8
3-phenylpropane-1-thiol C9 H12 S 170.3±3.4 150.8 138.2 150.9
1-ethyl-2-methylbenzene C9 H12 147.7±2.1 141.9 130.7 130.7 142.0

CV (J/mol K)
propylbenzene C9 H12 146.0±2.4 137.1 125.7 125.7 137.3
1-phenylpropan-1-ol C9 H12 O 156.9±3.1 155.0 155.4
N,N-dimethyl-1-phenylmethanamine C9 H13 N 119.2±2.4 155.2 142.6 142.6 155.2
3-butylpyridine C9 H13 N 157.7±3.2 153.6 141.6 141.6 153.4
1,3-diacetyloxypropan-2-yl acetate C9 H14 O6 238.8±4.8 247.7
non-1-yne C9 H16 188.4±3.8 172.8 160.0 160.0 173.6
1-butylcyclopent-1-ene C9 H16 161.0±3.2 156.2 143.3 143.3 156.1
1-methyl-4-(propan-2-yl)cyclopent-1-ene C9 H16 161.0±3.2 162.9 150.3 150.3 162.8

425
3-methyl-1-(propan-2-yl)cyclopent-1-ene C9 H16 180.5±3.6 162.7 149.8 149.8 162.7
non-2-yne C9 H16 184.1±3.7 173.2 161.1 161.1 173.2
non-3-yne C9 H16 184.1±3.7 172.7 160.7 160.7 172.8
non-4-yne C9 H16 184.1±3.7 173.3 161.6 161.6 173.4
7-methyloct-3-yne C9 H16 184.1±3.7 175.3 163.1 163.1 175.5
2,6-dimethylhept-3-yne C9 H16 184.1±3.7 178.0 165.7 165.7 178.3
5,5-dimethylhept-3-yne C9 H16 184.1±3.7 171.8 167.6 167.6
1-dimetoxyethylene-3-methyl-imidazolium C9 H17 N2 O2 + 215.1 199.3 199.3 214.9
nonanoic acid C9 H18 O2 203.8±22.7 202.3 188.6 188.6 202.5
2,2,4,4-tetramethylpentan-3-one C9 H18 O 207.7±4.2 204.5 189.3 189.3 204.7
2,6-dimethylheptan-4-one C9 H18 O 207.7±4.2 196.6 183.0 183.0 196.8

CV (J/mol K)
nonan-5-one C9 H18 O 211.7±4.2 190.9 178.0 178.0 191.1
methyl octanoate C9 H18 O2 219.3±4.4 203.8 190.0 190.0 203.9
butylcyclopentane C9 H18 161.3±10.2 161.6 147.9 147.9 161.8
(2-methylpropyl)cyclopentane C9 H18 171.9±3.4 164.8 151.1 151.1 164.9
butan-2-ylcyclopentane C9 H18 171.9±3.4 164.6 150.8 150.8 164.7
(2-methyl-2-propanyl)cyclopentane C9 H18 171.8±3.4 169.2 155.1 155.1 169.3
1-methyl-1-propylcyclopentane C9 H18 171.8±3.4 166.6 152.7 152.7 166.6
(1S,2R)-1-methyl-2-propylcyclopentane C9 H18 174.3±3.5 165.1 151.6 151.6 165.1

426
(1S,2S)-1-methyl-2-propylcyclopentane C9 H18 174.3±3.5 165.7 152.5 152.5 165.8
(1S,3R)-1-methyl-3-propylcyclopentane C9 H18 165.6 152.4 152.4 165.7
(1S,3S)-1-methyl-3-propylcyclopentane C9 H18 174.3±3.5 165.3 151.7 151.7 165.1
1-methyl-1-(propan-2-yl)cyclopentane C9 H18 174.3±3.5 169.6 155.4 155.4 169.6
(1R,2R)-1-methyl-2-(propan-2- C9 H18 174.1±3.5 167.3 153.9 153.9 167.2
yl)cyclopentane
(1S,2R)-1-methyl-2-(propan-2- C9 H18 174.1±3.5 167.9 154.3 154.3 167.8
yl)cyclopentane
(1R,3S)-1-methyl-3-(propan-2- C9 H18 174.1±3.5 168.5 155.3 155.3 168.6
yl)cyclopentane
CV (J/mol K)
(1R,3R)-1-methyl-3-(propan-2- C9 H18 174.1±3.5 168.1 154.5 154.5 168.1
yl)cyclopentane
1,1-diethylcyclopentane C9 H18 174.1±3.5 166.8 153.1 153.1 166.7
(1R,2S)-1,2-diethylcyclopentane C9 H18 174.3±3.5 165.5 152.0 152.0 165.5
(1S,2S)-1,2-diethylcyclopentane C9 H18 174.3±3.5 165.1 151.8 151.8 165.1
(1R,3S)-1,3-diethylcyclopentane C9 H18 174.3±3.5 166.0 152.9 152.9 166.0
(1S,3S)-1,3-diethylcyclopentane C9 H18 174.3±3.5 165.6 152.5 152.5 165.6
(2R)-2-ethyl-1,1-dimethylcyclopentane C9 H18 174.3±3.5 169.7 155.7 155.7 169.7

427
(3R)-3-ethyl-1,1-dimethylcyclopentane C9 H18 174.3±3.5 170.0 156.4 156.4 170.2
(1R,2S)-1-ethyl-1,2-dimethylcyclopentane C9 H18 174.3±3.5 170.0 156.3 156.3 170.0
(1R,2R)-1-ethyl-1,2-dimethylcyclopentane C9 H18 174.3±3.5 168.8 154.7 154.7 168.7
(1S,2R,4S)-4-ethyl-1,2- C9 H18 176.6±3.5 168.2 154.8 154.8 168.2
(1S,2R,4R)-4-ethyl-1,2- C9 H18 176.6±3.5 168.3 154.8 154.8 168.3
1-bromononane C9 H19 Br 217.8±4.4 197.1 184.0 183.9 197.1
1-fluorononane C9 H19 F 211.9±4.2 191.4 178.4 178.4 191.3
1,1,3,3-tetraethylurea C9 H20 N2 O 228.8 212.8 212.8 228.6
nonane C9 H20 201.6±0.7 184.3 171.7 171.7 184.3

CV (J/mol K)
2-methyloctane C9 H20 201.9±0.6 186.7 173.8 173.8 186.8
nonan-1-ol C9 H20 O 212.6±0.3 199.2
N,N-dipropylpropan-1-amine C9 H21 N 216.6±4.3 189.5 189.5
tripropyl phosphate C9 H21 O4 P 270.3
pentamethyl-propylguanidinium C9 H22 N3 241.5 225.5 225.5 241.1
1,2,3,4,5,6,7,8-octafluoronaphthalene C10 F8 221.6 210.0 210.0 220.8
1-bromonaphthalene C10 H7 Br 143.4±2.9 138.9 126.6 127.4 138.9
1-chloronaphthalene C10 H7 Cl 141.3±2.8 136.9 125.2 125.2 137.0

428
2-chloronaphthalene C10 H7 Cl 143.4±2.9 137.3 125.5 125.5 137.3
4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazole C10 H7 N3 S 171.4 156.4 156.4 171.1
azulene C10 H8 120.1±2.4 124.8 114.7 114.7 124.2
naphthalene C10 H8 123.7±0.2 121.0 109.5 109.5 121.2
naphthalen-1-amine C10 H9 N 145.4 132.0 132.0 145.1
naphthalen-2-amine C10 H9 N 146.6 133.3 133.3 146.2
1-methylisoquinoline C10 H9 N 145.1±2.9 134.0 122.0 122.0 134.0
2-methylquinoline C10 H9 N 148.0±0.3 142.5 130.5 130.5 142.5
2,3-dimethylquinoxaline C10 H10 N2 147.7 135.0 147.6
monoethyl phthalate C10 H10 O4 195.4
1,4-bis(ethenyl)benzene C10 H10 146.8 146.6

CV (J/mol K)
1-methyl-1H-indene C10 H10 157.9±3.2 135.1 135.1
2-methyl-1H-indene C10 H10 156.6±3.1 137.1 137.0
1,2,3,4-tetrahydronaphthalene C10 H12 143.4±1.1 137.1 124.4 124.4 137.2
1-methoxy-4-[(E)-prop-1-enyl]benzene C10 H12 O 166.1±3.3 158.2 158.2
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)- C10 H13 N5 O4 270.8
3-(1-methylpyrrolidin-2-yl)pyridine C10 H14 N2 171.9 157.1 157.1 171.6
1,2,3,4-tetramethylbenzene C10 H14 180.1±1.6 163.2 150.8 150.8 171.4

429
tert-butylbenzene C10 H14 168.7±0.8 164.3 150.6 150.6 164.4
1,2,4,5-tetramethylbenzene C10 H14 176.1±1.9 140.1 128.4 128.4 140.1
2-tert-butylphenol C10 H14 O 184.6±3.7 183.6 169.6 183.3
2-methyl-5-propan-2-ylphenol C10 H14 O 186.4±3.7 185.5 172.3 185.0
1-methyl-4-propan-2-ylbenzene C10 H14 168.9±4.6 157.5 153.2 153.2 157.6
N,N-diethylpyridine-3-carboxamide C10 H14 N2 O 200.0 184.9 184.9 199.8
butylbenzene C10 H14 169.6±5.4 157.9 145.2 145.2 158.1
N,N-diethylaniline C10 H15 N 172.7±3.5 178.9 164.6 164.6 178.8
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one C10 H16 O 159.1±3.2 183.3 167.4 167.4 183.5
trans-decahydronaphthalene C10 H18 159.8±0.7 158.3 143.7 143.7 158.3

CV (J/mol K)
(1S,4S)-1,3,3-trimethyl-2- C10 H18 O 187.9 170.6 170.6 188.1
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene C10 H18 160.7±2.6 157.6 142.7 142.7 157.7
1,10-dichlorodecane C10 H20 Cl2 252.9±5.1 226.4 210.9 226.4
[(2S)-2-ethylhexyl] acetate C10 H20 O2 243.6±0.6 226.9 211.4 211.4 227.0
1-bromodecane C10 H21 Br 240.5±4.8 217.5 203.0 202.9 217.5
1-fluorodecane C10 H21 F 234.9±4.7 211.7 197.4 197.4 211.7
decane C10 H22 224.3±0.7 204.7 190.7 190.7 204.7

430
3-methyl-1-(3-methylbutoxy)butane C10 H22 O 224.4±4.5 223.0 207.6 207.6 223.1
1-pentoxypentane C10 H22 O 231.2±9.6 218.0 203.3 203.3 218.1
decan-1-ol C10 H22 O 238.7±3.2 219.5 204.9 204.9 219.8
decane-1-thiol C10 H22 S 249.6±4.8 225.9 210.7 210.7 226.0
2-methylnonane C10 H22 223.6±0.9 207.0 192.8 192.8 207.1
pentamethyl-butylguanidinium C10 H24 N3 261.8 244.4 261.4
naphthalene-1-carbaldehyde C11 H8 O 149.4 137.5 137.5 149.6
1-methylnaphthalene C11 H10 154.7±3.0 138.2 125.5 125.5 138.4
2-methylnaphthalene C11 H10 154.1±3.5 138.3 125.7 125.7 138.5
tryptophan C11 H12 N2 O2 212.5 196.6

CV (J/mol K)
ethyl (E)-3-phenylprop-2-enoate C11 H12 O2 190.6 176.2 176.2 190.5
3-methylbut-2-en-2-ylbenzene C11 H14 179.9 166.7 166.7 179.8
1-methyl-1,2,3,4-tetrahydronaphthalene C11 H14 174.0±12.9 160.3
2-methyl-N-(phenylmethyl)propan-2-amine C11 H17 N 195.7±3.9 203.0 186.4 186.4 203.2
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6- C11 H20 N2 S 211.7
undecanenitrile C11 H21 N 249.6±5.0 225.7 210.9 210.9 225.8
methyl decanoate C11 H22 O2 263.2±0.4 244.6 228.0 244.6

431
1-fluoroundecane C11 H23 F 257.7±5.2 232.1 216.4 216.4 232.1
undecane C11 H24 254.0±6.9 225.0 209.7 209.7 225.1
2-methyldecane C11 H24 249.3±5.0 227.5 211.8 211.8 227.6
1,3,4,6,7,9-hexachloro-dibenzofuran C12 H2 Cl6 O 247.9
1,2,4,6,7,9-hexachloro-dibenzofuran C12 H2 Cl6 O 247.9
2,3,4,6,2’,4’,6’-heptachloro-biphenyl C12 H3 Cl7 264.5
1,2,3,8,9-pentachloro-dibenzo[1,4]dioxine C12 H3 Cl5 O2 249.0
1,2,4,6,8-pentachloro-dibenzo[1,4]dioxine C12 H3 Cl5 O2 249.3
2,3,4,6,8-pentachloro-dibenzofuran C12 H3 Cl5 O 232.5

CV (J/mol K)
3,4,5,3’,4’,5’-hexachloro-biphenyl C12 H4 Cl6 247.9
1,2,7,8-tetrachloro-dibenzo[1,4]dioxine C12 H4 Cl4 O2 233.4
1,2,3,8-tetrachlorooxanthrene C12 H4 Cl4 O2 233.5
1,2,4,8-tetrachloro-dibenzo[1,4]dioxine C12 H4 Cl4 O2 233.4
1,2,3,7-tetrachloro-dibenzofuran C12 H4 Cl4 O 216.7

432
2,3,4,2’,4’-pentachloro-biphenyl C12 H5 Cl5 232.4
1,2,8-trichloro-dibenzo[1,4]dioxine C12 H5 Cl3 O2 217.5
1,2,6-trichloro-dibenzofuran C12 H5 Cl3 O 200.2
1,2,4-trichloro-dibenzofuran C12 H5 Cl3 O 200.3 199.6
1,3,7-trichloro-dibenzofuran C12 H5 Cl3 O 201.2 185.7 200.2

CV (J/mol K)
1,4,9-trichloro-dibenzofuran C12 H5 Cl3 O 200.3 199.6
1,4,6-trichloro-dibenzofuran C12 H5 Cl3 O 200.2
3,4,3’,4’-tetrachloro-biphenyl C12 H6 Cl4 216.2
2,3,4,4’-tetrachloro-biphenyl C12 H6 Cl4 209.0
dichlorodibenzodioxin C12 H6 Cl2 O2 201.2
dichlorodibenzofuran C12 H6 Cl2 O 184.4 169.4 183.8
1,6-dichloro-dibenzofuran C12 H6 Cl2 O 184.3 169.3 183.8

433
2,8-dichloro-dibenzofuran C12 H6 Cl2 O 185.2 170.0 170.0 184.5
2,4,4’-trichloro-biphenyl C12 H7 Cl3 193.5
3,4,4’-trichloro-biphenyl C12 H7 Cl3 200.4 192.9
phenazine C12 H8 N2 162.9 148.9 148.9 162.8
4,4’-dichloro-biphenyl C12 H8 Cl2 184.6 177.3
1,2-dihydroacenaphthylene C12 H10 155.8±2.7 147.9 134.0 134.0 148.0
phenoxybenzene C12 H10 O 162.9±3.3 159.3 143.8 143.8 167.7

CV (J/mol K)
phenylsulfonylbenzene C12 H10 SO2 201.3 183.9 183.9 201.2
phenylsulfinylbenzene C12 H10 SO 190.3 173.7 173.7 190.4
phenylsulfanylbenzene C12 H10 S 175.3 159.9 159.9
naphthalen-2-yl acetate C12 H10 O2 187.9 172.1 187.6
naphthalen-1-yl acetate C12 H10 O2 187.4 171.8 187.2
[chloro(phenoxy)phosphoryl]oxybenzene C12 H10 ClO3 P 236.8
chloro(diphenyl)phosphane C12 H10 ClP 196.6 172.7 172.7 196.4
1,1’-biphenyl C12 H10 151.7±3.7 152.3 138.2 138.2 152.4

434
phenoxyphosphonoyloxybenzene C12 H11 O3 P 220.1
2-ethylnaphthalene C12 H12 176.1±3.5 166.3 152.2 152.2 166.5
1-ethylnaphthalene C12 H12 175.5±3.5 165.8 151.6 151.6 165.9
cyclohexylbenzene C12 H16 178.8±0.5 174.6 158.5 158.5 174.7
N-butyl-N-phenylacetamide C12 H17 NO 225.9 209.0 226.0
N,N-diethyl-3-methylbenzamide C12 H17 NO 212.8
1,2,3,4,5,6-hexamethylbenzene C12 H18 238.6±2.3 220.7 205.3 205.3
dodecanenitrile C12 H23 N 272.3±5.5 246.1 229.8 229.8 246.2
dicyclohexylphosphine C12 H23 P 227.7 227.9
1-bromododecane C12 H25 Br 285.4±1.4 258.2 240.9 258.3
1-fluorododecane C12 H25 F 280.5±5.6 252.5 235.3 235.3 252.4

CV (J/mol K)
dodecane C12 H26 275.8±5.8 245.4 228.6 228.6 245.5
dodecan-1-ol C12 H26 O 284.5±5.5 260.3 242.8 242.8 260.6
dodecane-1-thiol C12 H26 S 291.4±0.4 266.7 248.6 266.7
N,N-dibutylbutan-1-amine C12 H27 N 285.5±5.7 246.3
tributyl phosphate C12 H27 O4 P 322.8
1-(4-isothiocyanatophenoxy)-4-nitrobenzene C13 H8 N2 O3 S 246.8
acridine C13 H9 N 167.0±0.5 166.5 151.9 151.9 166.5
acridophosphine C13 H9 P 176.0 161.4 175.9

435
9H-fluorene C13 H10 162.9±3.5 159.4 144.5 144.5 159.6
di(phenyl)methanone C13 H10 O 170.1±3.4 178.5 163.4 163.4 178.7
phenyl benzoate C13 H10 O2 192.7 192.7
ethyl naphthalene-2-carboxylate C13 H12 O2 205.7 189.5 205.8
ethyl naphthalene-1-carboxylate C13 H12 O2 205.5 189.3 205.5
phenylmethylbenzene C13 H12 174.0±0.3 172.5 156.9 156.9 172.7
2,6-ditert-butylpyridine C13 H21 N 253.5 234.2 253.6
methyl dodecanoate C13 H26 O2 311.6±0.8 285.3
tridecane C13 H28 297.4±6.8 265.8 247.6
anthracene-9,10-dione C14 H8 O2 197.9±4.0 189.9 175.1 175.1 190.1
9-bromoanthracene C14 H9 Br 188.8 172.3 188.8

CV (J/mol K)
9-chloroanthracene C14 H9 Cl 186.6 171.2 171.2 186.9
anthracene C14 H10 175.6±1.6 170.8 155.3 155.3 171.0
phenanthrene C14 H10 177.9±0.9 170.2 154.4 154.4 170.5
2-(phenylmethyl)benzoic acid C14 H12 O2 215.2
phenylmethyl benzoate C14 H12 O2 182.5±3.7 211.7 194.0
benzyloxymethylbenzene C14 H14 O 193.1±3.9 206.0 188.8 188.8 206.5
1-fluorotetradecane C14 H29 F 326.5±6.5 293.3 273.3 273.3 293.2
anthracene-9-carbonitrile C15 H9 N 195.5 179.9 179.9 195.6

436
(1R,2S,4R)-1-ethyl-2,4-diisopropyl-1- C15 H30 311.2±6.2 299.1
methyl-cyclohexane
pentadecane C15 H32 343.6±7.9 306.6 285.6 285.6 306.7
pyrene C16 H10 194.6±1.9 187.0 169.8 169.8 187.2
fluoranthene C16 H10 195.2±3.9 188.1 170.7 170.7 188.1
1-phenylnaphthalene C16 H12 205.9±4.1 188.4
1-bromohexadecane C16 H33 Br 378.0±7.6 339.7
hexadecane C16 H34 366.7±8.4 327.0 327.1
11H-benzo[b]fluorene C17 H12 208.8 189.7 208.9
triphenylene C18 H12 228.3±4.6 220.0 199.8 220.7
tetracene C18 H12 224.6±4.5 220.7 201.3

CV (J/mol K)
dibenzo[a,i]phenazine C20 H12 N2 261.2
dibenzo[b,i]phenazine C20 H12 N2 262.9 241.3
dibenzo[a,h]phenazine C20 H12 N2 259.9 237.5
dibenzo[a,c]phenazine C20 H12 N2 260.0 237.5

437
Table S9: Statistics of a linear fit of calculated to the experimental Enthalpy of formation
(∆ f H0 ) values according to y = ax. Uncertainties in the calculation results are used as weights
in the fit. Number of quantum calculations Nqn and the number of experimental data points
Nexp . Root mean square deviation (RMSD, kJ/mol) from experimental values, average rela-
tive deviation in % and the coefficient of determiniation R2 are given.

CBS-QB3 2123 1411 1.01 19.9 -7 99.6%
G2 2039 1414 1.02 17.5 -7 99.7%
G3 2042 1412 1.01 13.5 -5 99.8%
G4 2009 1388 1.00 12.8 -4 99.8%
W1BD 775 494 1.02 15.6 -7 99.8%
W1U 672 425 1.02 15.7 -7 99.8%
438
Enthalpy of formation in the gas phase
439
Table S10: Enthalpy of formation (kJ/mol) from experiment and calculations in the gas phase. Outliers (exceeding an absolute
tolerance of 10 kJ/mol) are printed in bold blue, those exceeding an absolute tolerance of 20 kJ/mol in italic red. Experimental
∆ f H0 (kJ/mol)
(E)-difluorodiazene N2 F2 81.6±0.6 11 69.4 66.0 80.8 75.8 76.2 74.5
(Z)-difluorodiazene N2 F2 69.1±0.6 11 64.8 60.6 74.9 70.8 70.4 69.0
oxygen monofluoride FO 107.8 110.3 109.0 111.4 113.2 112.3
aluminium bromide oxide AlBrO -207.6 -189.7 -182.2 -173.2
aluminium tribromide AlBr3 -417.8±10.4 11 -481.7 -450.7 -433.1 -418.2
aluminium chloride oxide AlClO -253.0 -235.8 -235.6 -228.9 -242.1 -243.8
440
trichloroalumane AlCl3 -584.2±0.7 11 -621.7 -597.0 -599.0 -591.1 -608.6 -608.2
aluminium fluoride oxide AlFO -446.0 -428.7 -435.1 -428.8 -438.9 -441.1
trifluoroalumane AlF3 -1207.7±2.7 11 -1224.2 -1204.1 -1214.5 -1212.5 -1224.2 -1225.2
trichloroarsane AsCl3 -261.7±0.3 11 -276.4 -258.6 -251.9 -248.6
trifluoroarsane AsF3 -785.8 11 -796.0 -818.1 -800.8
beryllium bromide chloride BeBrCl -317.0 -307.8 -299.4 -303.4
beryllium bromide fluoride BeBrF -527.8 -521.3 -515.6 -519.6
beryllium dibromide BeBr2 -264.7 -251.2 -241.2 -242.9
beryllium chloride fluoride BeClF -578.7 -576.2 -573.4 -579.5 -588.2 -588.5
beryllium dichloride BeCl2 -360.2 12 -367.2 -361.8 -356.6 -362.1 -371.0 -370.9
∆ f H0 (kJ/mol)
beryllium difluoride BeF2 -796.0 12 -787.3 -788.5 -788.7 -793.1 -802.6 -803.4
beryllium oxide BeO 136.4 12 141.5 150.8 159.8 136.9 128.8 127.0
beryllium selenide BeSe 298.3 300.3 305.3 299.2
beryllium sulfide BeS 263.6 12 284.3 284.7 286.8 278.8 278.5 277.6
oxo-oxoboranyloxy-borane B2 O3 -839.9±5.5 11 -849.3 -857.0 -854.7 -845.0
boron nitride BN 647.5 11 594.6 596.2 600.6 591.9 609.3 596.8
tetrafluoroborate BF4− -1748.8 -1749.3 -1745.7 -1733.9 -1752.0 -1753.2
tribromoborane BBr3 -204.9±0.7 11 -267.8 -247.3 -228.6 -220.4

441
trichloroborane BCl3 -403.2±0.5 11 -432.8 -427.1 -418.4 -414.3 -426.9 -426.6
trifluoroborane BF3 -1135.7±0.2 11 -1150.3 -1151.1 -1148.8 -1139.0 -1156.2 -1157.1
boron phosphide BP 581.0 572.5 573.1 576.5 587.1 584.3
bromine chloride BrCl 14.6 11 -4.5 5.5 15.9 16.8
bromine fluoride BrF -58.5 12 -78.3 -75.2 -57.7 -60.7
molecular bromine Br2 30.9 11 3.8 10.5 30.5 34.7
bromine pentafluoride BrF5 -428.8±0.1 11 -411.4 -473.1 -429.9 -454.4
bromo(trifluoro)silane BrF3 Si -1331.9 -1294.6 -1306.9 -1305.7
calcium bromide chloride CaBrCl -444.2 -403.1 -422.5
calcium bromide fluoride CaBrF -563.7 -577.3 -578.7 -585.9
calcium bromide CaBr2 -384.9 12 -408.4 -367.9 -378.4 -380.6

∆ f H0 (kJ/mol)
calcium chloride fluoride CaClF -599.8 -611.1 -621.9 -630.3
calcium chloride CaCl2 -471.5 12 -480.8 -439.1 -467.2
calcium fluoride CaF2 -783.0±2.1 12 -722.3 -775.3 -768.6
calcium oxide CaO 43.9 12 8.6 110.3 35.5
calcium selenide CaSe 136.8 156.1 133.0 129.1
calcium sulfide CaS 123.6 12 136.5 163.1 127.9 124.3
chlorine fluoride ClF -51.9±2.8 11 -56.8 -58.6 -52.5 -56.1 -59.8 -60.3
chlorine oxide ClO 101.8 11 104.3 110.3 108.2 107.5 101.9 102.5
442
molecular chlorine Cl2 0.0 11 -7.6 5.6 4.6 2.4 -4.8 -4.7
chloro(trifluoro)silane SiClF3 -1318.0 12 -1388.3 -1351.2 -1371.0 -1372.8 -1390.4 -1391.2
difluorosilicon F2 Si -619.0 11 -638.9 -623.5 -633.7 -636.2 -641.9 -642.6
N-oxonitramide N2 O3 83.8±1.9 11 74.9 76.6 93.5 79.6 90.5 87.3
fluorine azide FN3 319.0 316.2 326.7 320.0 327.3 325.3
molecular fluorine F2 0.0 11 -3.6 1.3 2.8 3.2 0.6 -0.3
oxogermanium GeO -46.2 11 -70.2 -55.8 -48.8 -46.3
selenoxogermanium GeSe 91.2 96.1 111.7 117.4
sulfanylidenegermanium GeS 92.0 11 71.5 79.4 88.6 90.8
lithium bromide LiBr -154.0 12 -160.4 -157.2 -150.1 -145.9
lithium chloride LiCl -195.7 12 -196.2 -192.2 -192.6 -189.8 -197.5 -197.3
∆ f H0 (kJ/mol)
lithium fluoride LiF -338.0±4.0 12 -336.1 -340.7 -338.1 -337.2 -343.7 -344.2
lithium potassium KLi 170.7 163.3 160.1 173.1
lithium sodium LiNa 178.1 171.2 167.6 179.3 181.1 181.2
magnesium bromide chloride BrClMg -378.9 -360.0 -350.0 -353.6
magnesium bromide fluoride BrFMg -540.9 -528.0 -516.0 -519.5
magnesium dibromide MgBr2 -302.9 12 -340.2 -321.2 -304.2 -305.9
magnesium chloride fluoride ClFMg -580.2 -566.8 -562.6 -568.4 -566.0 -566.3
magnesium dichloride MgCl2 -392.5±0.1 12 -417.7 -398.4 -396.1 -401.8 -402.5 -402.2
443
magnesium difluoride MgF2 -726.8 12 -741.5 -733.6 -728.6 -734.6 -729.1 -729.9
magnesium oxide MgO 58.2±0.1 12 135.4 144.6 151.5 162.6 149.5 142.6
magnesium selenide MgSe 191.0 196.5 203.5 198.5
magnesium sulfide MgS 145.2 12 199.7 205.6 207.0 201.1 209.5 208.0
nitrate NO3− -324.3 -320.6 -309.9 -314.5 -309.2
nitric oxide NO 90.6±0.5 11 86.7 87.5 91.2 89.0 93.9 92.7
azanylidynearsane AsN 284.3 286.1 283.1 280.0
nitrogen dioxide NO2 33.1±0.1 11 24.9 29.9 34.0 29.3 37.9 36.0
molecular nitrogen N2 0.0 11 3.3 5.1 8.7 -1.4 3.3 2.2
azanylidynephosphane NP 171.5 11 180.7 179.0 180.5 176.2 187.0 185.4
sulfidonitrogen NS 271.2 271.6 280.4 279.4

∆ f H0 (kJ/mol)
nitrogen trichloride Cl3 N 263.0 9 204.4 217.5 223.4 223.8 220.3 220.3
nitrogen trifluoride NF3 -132.1±0.1 11 -146.0 -148.1 -132.8 -134.5 -136.0 -137.5
nitrosyl bromide BrNO 82.2±0.1 11 65.2 68.3 86.5 87.2
nitrosyl chloride NClO 51.8±0.1 11 48.5 48.2 55.8 54.8 56.1 54.9
nitrosyl fluoride FNO -66.2±0.5 11 -91.1 -98.2 -88.0 -88.9 -85.1 -86.7
nitrous oxide N2 O 81.9±0.2 11 76.8 84.2 89.2 79.5 85.6 83.9
nitryl fluoride FNO2 -108.8 12 -128.4 -128.5 -118.4 -121.0 -115.7 -117.6
nitryl chloride ClNO2 12.4±0.3 11 -1.8 -1.1 10.0 9.0 12.1

444
molecular oxygen O2 0.0 11 -3.5 10.1 4.6 0.9 1.0 0.1
ozone O3 142.7 11 141.5 137.8 146.0 143.0 153.4 151.2
perchlorate ClO4− -274.6 -245.0 -258.0 -271.6
perchloryl fluoride ClFO3 -22.6±1.4 11 3.5 25.6 16.4 -4.2 -11.5 -13.0
phosphate O4 P−−− -15.4 -6.8 -13.3 -36.1 -19.3 -21.4
arsenic monophosphide AsP 182.2 185.8 186.0 184.8
hexafluorophosphate F6 P− -2227.8 -2213.5 -2208.3 -2217.0 -2233.9 -2235.6
trichlorophosphane PCl3 -287.8±1.0 11 -303.3 -271.0 -276.0 -277.1
trifluorophosphane PF3 -958.2±0.5 11 -952.5 -936.7 -938.8 -951.7 -962.8 -963.7
phosphorus(V) oxychloride Cl3 OP -559.2±0.8 11 -577.1 -540.8 -547.8 -549.8 -567.8 -568.2
phosphorus(V) oxyfluoride PF3 O -1254.3 11 -1264.9 -1234.8 -1241.3 -1258.1 -1270.8 -1272.1
∆ f H0 (kJ/mol)
potassium bromide KBr -180.1 12 -191.6 -184.6 -184.1 -177.6
potassium chloride KCl -214.7±0.1 11 -183.2 -209.8 -217.2 -210.5
potassium fluoride KF -326.8 12 -315.1 -330.0 -319.8 -317.4
potassium lithium oxide KLiO -61.7 -95.5
selenium dioxide O2 Se -122.0 -125.7 -108.8 -108.7
selenium oxide sulfide OSSe 28.1 29.0 46.6 46.3
silicon monosulfide SiO 109.2±4.6 11 104.7 115.1 110.7 112.4 111.6 110.9
oxoniumylidynesilanide SiO -99.6 11 -106.4 -96.5 -100.4 -99.9 -100.8 -102.4

445
sodium bromide NaBr -143.7±0.5 11 -158.8 -160.4 -153.7 -146.8
sodium chloride NaCl -181.7±0.6 12 -185.9 -187.6 -187.7 -181.0 -182.6 -182.4
sodium fluoride NaF -290.4±0.1 12 -280.1 -296.4 -295.5 -291.0 -287.1 -287.9
sodium lithium oxide LiNaO -75.1 -73.8 -86.3 -87.4
sodium potassium oxide KNaO 18.0 -9.5
sulfate O4 S−− -610.6 -579.5 -592.6 -608.1 -607.4 -609.1
sulfur dioxide SO2 -296.9±0.1 11 -297.7 -276.1 -281.1 -291.8 -296.7 -298.1
fluoro thiohypofluorite SF2 -296.6 12 -287.9 -285.9 -283.0 -293.8 -299.8 -300.6
sulfur trioxide SO3 -395.7±0.1 11 -395.6 -367.5 -374.6 -387.7 -396.0 -397.7
sulfur hexafluoride SF6 -1220.5 11 -1211.4 -1205.6 -1195.8 -1219.1 -1240.4 -1241.9
sulfur monofluoride FS -216.9 -214.8 -215.8 -218.4 -220.6 -221.1

∆ f H0 (kJ/mol)
sulfur tetrafluoride SF4 -763.2 11 -753.9 -754.0 -748.1 -767.4 -784.9 -786.2
1,1,2,2-tetrafluorohydrazine N2 F4 -8.4 11 -43.8 -47.0 -21.3 -27.4 -27.2 -29.3
tetrafluorosilane SiF4 -1615.0±0.1 11 -1624.8 -1586.3 -1611.4 -1614.6 -1629.1 -1630.3
thionitrosyl chloride ClNS 257.2 262.1 263.1 262.7 265.9 265.5
thionitrosyl fluoride FNS 149.5 149.5 154.1 154.7 158.4 157.3
thiazyl fluoride FNS -7.2 -6.4 -5.8 -12.7 -9.7 -11.0
thionyl chloride SOCl2 -212.5 11 -209.4 -180.3 -187.3 -190.7 -204.5 -205.0
trichloro(fluoro)silane SiCl3 F -841.0 12 -924.0 -885.8 -896.3 -895.3 -917.1 -917.1

446
trifluoramine oxide F3 NO -186.5 -187.5 -171.8 -173.1 -168.9 -170.9
boron monofluoride BF -122.2 11 -118.3 -121.3 -119.9 -117.8 -121.0 -121.3
sulfur dichloride SCl2 -17.6 12 -28.5 -6.2 -9.5 -14.1 -24.9 -24.7
fluorooxy hypofluorite F2 O2 19.2 11 21.8 30.8 38.4 35.1 36.3 34.9
difluorine monoxide F2 O 24.6±0.1 11 16.0 22.1 27.0 26.7 25.3 23.8
arsenic trinitrogen AsN3 689.8 685.1 693.1 685.0
selenium hexafluoride SeF6 -1117.0 11 -1112.1 -1185.8 -1129.4 -1157.1
tetrachlorogermane GeCl4 -500.7±8.5 11 -578.9 -563.3 -523.3 -519.7
tetrafluorogermane GeF4 -1190.2 11 -1244.9 -1226.9 -1219.5 -1225.8
sulfuryl fluoride SO2 F2 -758.6 12 -753.1 -727.3 -735.5 -758.5 -769.8 -771.3
tetrachloroalumanuide AlCl4− -1183.0 -1145.6 -1153.6 -1142.2 -1163.4 -1162.8

∆ f H0 (kJ/mol)
tetrafluoroalumanuide AlF4− -1961.8 -1940.5 -1957.7 -1953.8 -1960.5 -1961.7
monochloro-trifluoroaluminate AlClF3− -1769.7 -1744.4 -1759.8 -1753.1 -1765.1 -1765.9
dichloro-difluoroaluminate AlCl2 F2− -1575.2 -1545.9 -1559.2 -1550.4 -1566.5 -1566.9
trichloro-monofluoroaluminate AlCl3 F− -1379.5 -1346.0 -1356.9 -1346.5
dioxidophosphanyl phosphite O5 P2−4 -1114.5 -1079.9 -1083.9 -1089.8 -1101.7 -1104.9
aluminium monofluoride AlF -265.7±3.3 5 -276.9 -271.6 -276.0 -275.2 -275.6 -275.9
bromine monoxide BrO 116.7±12.8 11 116.0 123.4 132.0 132.9
bromine dioxide BrO2 152.0 11 146.4 141.9 157.2 156.9

447
calcium monochloride CaCl 457.6 502.5 478.4 470.4
trifluoro-λ 3 -chlorane ClF3 -160.3±2.0 11 -152.0 -161.4 -151.4 -161.7 -169.3 -170.6
oxocopper CuO 306.3 12 297.5
fluorogallium FGa -251.9 11 -250.8 -240.0 -238.2 -236.8
lithium monoxide LiO− 60.2 56.0 53.5 51.9 51.5
difluorogermanium F2 Ge -556.1 -541.5 -545.0 -546.6
thionyl difluoride SOF2 -543.9 12 -579.6 -574.3 -571.3 -586.7 -597.1 -598.4
phosphorus monoxide OP -28.5 11 -36.1 -26.9 -31.7 -40.7 -26.8 -28.3
sulfur monoxide OS 5.7±0.9 11 0.2 16.1 7.2 5.9 5.1 4.5
disulfur monoxide S2 O -56.5 12 -56.4 -37.1 -41.5 -49.1 -55.5 -56.5
oxotitanium TiO 54.4 12 42.8 68.0

∆ f H0 (kJ/mol)
selenium tetrafluoride F4 Se -683.8 -797.4 -763.1
thiazyl trifluoride F3 NS -334.8 -319.7 -321.6 -349.7 -359.8 -361.4
trifluoro(sulfanylidene)-λ 5 -phosphane PSF3 -1009.1 12 -1004.1 -970.6 -979.7 -994.9 -1009.2 -1010.0
thiothionyl fluoride S2 F2 -401.4 12 -318.1 -307.6 -310.5 -323.6 -334.2 -334.8
difluorozinc F2 Zn -525.1 -526.0
titanium dichloride difluoride TiCl2 F2 -1245.7 -1226.5
iron difluoride FeF2 -389.5 12 -473.4
iron sulfide FeS 370.8 12 200.0 264.0

448
nickel dichloride NiCl2 -73.9 12 -187.6
zinc oxide ZnO -123.0 9 217.4 161.0
cobalt oxide fluoride CoFO -24.0
titanium tetrafluoride TiF4 -1551.4 12 -1642.1
titanium tetrachloride TiCl4 -762.7±0.9 11 -864.9 -826.5
nickel difluoride NiF2 -406.0 -417.5
titanium trichloride fluoride TiCl3 F -1053.5 -1025.3
zinc chloride fluoride ZnClF -410.3
iron oxide FeO 251.0 9 -18.6 150.3
manganese trifluoride MnF3 -914.3
zinc dichloride ZnCl2 -266.1 11 -293.2

∆ f H0 (kJ/mol)
titanium chloride trifluoride TiClF3 -1441.8 -1431.6
white phosphor P4 58.9±0.1 11 48.2 81.2 75.6 61.1 62.5 62.7
tricyclo[1.1.0.02,4]tetraarsane As4 162.9 200.4 181.2 186.9
copper bromide CuBr 79.5
copper chloride CuCl 91.1 12 56.9
copper fluoride CuF -12.6 12 -20.2
sodium potassium NaK 130.0 123.1 117.2 131.1
iron selenide FeSe 209.5

449
nickel dibromide NiBr2 -146.2
nickel selenide NiSe 77.7
nickel sulfide NiS 357.4 12 120.1
oxonickel NiO 122.3
difluorodisulfane S2 F2 -336.4 12 -312.3 -304.5 -303.8 -316.1 -325.7 -326.2
sulfite SO3− − -272.0 -260.3 -266.0 -283.2
thiosulfate S2 O3− − -450.2 -414.0 -432.1 -442.2 -445.2 -446.4
zinc sulfide ZnS -58.6 9 255.2 255.0
trichlorogallane Cl3 Ga -447.7 9 -491.4 -466.2 -447.6 -442.8
tetrachlorosilane Cl4 Si -661.3±2.9 11 -696.9 -657.4 -664.1 -661.2 -683.0 -683.1
dilithium Li2 215.9 11 215.3 207.4 206.7 217.2 216.0 216.0

∆ f H0 (kJ/mol)
disilicon Si2 594.0 11 640.4 637.4 629.8 632.9 650.2 648.1
diphosphorus P2 144.0 11 142.2 149.0 148.4 145.3 149.1 148.3
disulfur S2 128.5±0.1 11 121.5 142.0 132.1 130.3 123.1 122.9
pentafluorophosphorane PF5 -1594.4±0.1 11 -1575.0 -1570.2 -1568.5 -1588.0 -1589.2
pentachlorophosphorane PCl5 -367.6±8.5 11 -396.5 -362.4 -374.0 -347.9
sulfuryl dichloride Cl2 O2 S -359.4±5.3 11 -360.2 -327.1 -337.3 -345.7 -357.8 -358.8
thiothionyl dichloride Cl2 S2 17.5 -13.2 -20.1 36.2 24.3 24.2
disulfur dichloride Cl2 S2 -16.7±0.1 12 -10.9 -17.8 -22.8 -35.7 -35.4

450
dichlorosilylene SiCl2 -168.6±3.3 ? -185.8 -165.5 -170.9 -168.6 -179.8 -179.8
dialuminium hexachloride Al2 Cl6 -1295.8±3.3 5 -1379.5 -1323.7
dinitrogen tetroxide N2 O4 9.6±1.0 11 -6.4 -2.3 13.9 3.4 15.1 12.4
difluoroboranyl(difluoro)borane B2 F4 -1435.9±5.9 11 -1451.3 -1455.8 -1454.9 -1435.3
fluorine monoxide OF 109.0 11 107.8 110.3 109.0 111.4 113.1 112.3
oxosilylene SiO -106.4 -96.5 -100.4 -99.9 -101.0 -102.4
azide N3− 190.5 192.6 198.6 184.7 194.3 192.8
nitronium NO2+ 952.8 954.8 961.3 950.8 961.1 958.7
beryllium bromide hydroxide BeBrOH -449.5 -441.0 -436.8 -440.2
beryllium chloride hydroxide BeClOH -500.1 -495.7 -494.1 -499.3 -509.6 -509.9
beryllium fluoride hydroxide BeFOH -705.9 -705.5 -706.5 -712.1 -721.8 -722.6
∆ f H0 (kJ/mol)
λ -borane BH 442.7 11 431.0 427.8 428.3 428.4 432.2 432.2
calcium bromide hydroxide CaBrOH -475.5 -493.1 -502.0
calcium chloride hydroxide CaClOH -509.6 -536.1 -545.9
calcium fluoride hydroxide CaFOH -615.3 -681.1 -695.5
dibromoarsine AsBr2 H -377.3 -354.2 -335.5 -328.2
dibromoborane HBBr2 -159.9 -149.0 -134.0 -128.6
dichloroarsine HAsCl2 -434.6 -421.9 -414.9 -414.5
dichloroborane HBCl2 -270.0 -268.5 -260.9 -259.3 -269.1 -269.0

451
dichlorophosphane Cl2 HP -185.2 -160.9 -161.3 -164.3 -179.6 -179.4
difluoramine F2 HN -69.8 -70.9 -60.3 -61.1 -63.7 -65.0
difluoroarsine AsF2 H -753.3 -766.4 -751.0 -757.2
difluoroborane BF2 H -747.3 -748.9 -746.3 -739.7 -753.0 -753.7
difluorophosphane F2 HP -578.3 -565.8 -564.0 -572.5 -581.9 -582.6
hydrogen azide HN3 294.1 11 291.7 292.1 297.2 288.9 294.1 292.9
hydrogen bromide HBr -36.3±0.1 11 -55.8 -48.3 -36.4 -34.1
hydrogen chloride HCl -92.3±0.1 11 -97.1 -93.9 -91.7 -90.4 -96.7 -96.6
hydrogen fluoride HF -272.9±0.5 11 -276.5 -276.9 -273.5 -273.6 -276.3 -276.5
hydrogen phosphate HO4 P−− -916.0 -892.6 -901.9 -911.1 -910.0 -911.8
hydrogen sulfate HO4 S− -955.5 -922.4 -935.3 -947.6 -956.8 -958.3

∆ f H0 (kJ/mol)
λ 1 -oxidane HO 39.0 11 36.9 37.9 35.2 36.1 36.0 35.9
hydroxide HO− -133.6 -142.9 -136.3 -144.7 -140.3 -141.0
hypochlorous acid HOCl -76.6±2.4 11 -81.4 -76.8 -72.9 -74.3 -80.8 -81.1
hypofluorous acid HFO -93.3 -89.3 -85.5 -85.3 -88.6 -89.6
λ 1 -azane HN 354.0±3.5 11 361.1 360.8 352.8 355.7 358.8 358.8
lithium hydride LiH 140.0±0.9 12 140.7 136.6 138.1 137.3 138.9 138.9
lithium hydroxide LiOH -231.7±3.7 11 -237.3 -238.5 -237.9 -238.1 -242.2 -242.7
magnesium bromide hydroxide HBrMgO -452.1 -435.0 -427.8

452
magnesium chloride hydroxide HClMgO -491.0 -476.4 -474.2 -479.6 -477.4 -477.6
magnesium fluoride hydroxide HFMgO -642.3 -637.2 -645.3 -645.1 -645.9
nitric acid HNO3 -134.2±0.2 11 -147.6 -144.6 -133.1 -137.5 -135.8 -137.5
nitroxyl HNO 102.8 102.5 110.5 105.0 108.0 106.9
nitrous acid HNO2 -78.6±1.6 11 -84.6 -85.9 -75.3 -79.7 -77.8 -79.0
perchloric acid ClHO4 -129.3 9 5.3 33.0 22.6 6.6 -3.0 -4.5
phosphoxide hydrodoxide HO2 P− -455.4 -442.1 -442.4 -446.6 -451.6 -452.8
potassium hydride KH 123.0 12 130.1 135.3 132.1 133.9
potassium hydroxide KOH -232.3±0.4 11 -200.2 -224.5 -217.7 -217.9
sodium hydride HNa 124.3 12 140.6 133.3 134.5 136.0 142.1 142.0
sodium hydroxide NaOH -195.5±3.9 11 -180.2 -195.9 -193.5 -190.8 -185.1 -185.6
∆ f H0 (kJ/mol)
trichlorosilicon SiHCl3 -501.8±9.7 11 -519.0 -487.6 -490.8 -489.6
trifluorosilane SiHF3 -1200.8 12 -1211.4 -1182.1 -1197.6 -1202.1
λ 1 -sulfane HS 142.9±0.3 11 140.3 144.2 141.1 142.6 140.3 140.4
thionylimide HNOS -35.7 -20.7 -22.7 -30.7 -35.9 -37.1
oxophosphane HOP -97.9 -88.2 -86.0 -89.0 -89.5 -90.7
zinc bromide hydroxide ZnBrOH -321.3 -310.1
titanium trichloride hydroxide TiCl3 OH -997.5
nickel chloride hydride NiClH -30.6

453
zinc chloride hydride ZnClH -83.1
nickel fluoride hydride NiFH -135.0
zinc fluoride hydride ZnFH -206.6
zinc fluoride hydroxide ZnFOH -470.5 -468.1
zinc chloride hydroxide ZnClOH -351.2
oxido-oxo-ammonium HNO2 -51.7 -51.1 -41.9 -46.6 -42.5 -44.2
copper hydride CuH 281.0
copper hydroxide CuOH 37.4
copper thiol CuSH 160.0
sulfanyloxidanyl HSO -31.0 -18.0 -22.7 -23.9 -24.7 -24.6
hydroxysulfanyl HOS -103.2 -114.6 -112.8 -97.6 -104.7 -105.1

∆ f H0 (kJ/mol)
berillium-monohydride BeH 345.0 347.8 343.7 334.0 338.0 338.0
beryllium dihydride BeH2 125.5 12 171.3 169.9 171.8 161.9 163.9 163.9
beryllium hydroxide BeO2 H2 -622.1 -621.6 -623.9 -627.6 -637.4 -638.1
bromoarsine AsBrH2 -285.8 -277.3 -264.8 -262.0
calcium hydroxide CaH2 O2 -610.8±0.1 12 -539.2 -592.0 -591.2 -607.9
chloroarsine H2 AsCl -315.4 -308.4 -302.3 -303.0
chloroborane H2 BCl -92.4 -94.3 -88.9 -88.4 -94.7
chlorophosphane H2 ClP -81.1 -65.6 -62.9 -65.6 -76.5 -76.4

454
dichlorosilane Cl2 H2 Si -320.5 12 -335.1 -313.0 -312.7 -312.4 -330.2 -330.2
difluorosilane SiH2 F2 -790.8 12 -784.8 -764.4 -771.3 -775.0 -787.2 -787.9
dihydrogenphosphate H2 O4 P -1301.5 -1271.7 -1280.3 -1288.3 -1298.4 -1299.8
sulfuric acid H2 SO4 -735.2±0.1 12 -726.9 -695.2 -705.1 -719.1 -733.6 -735.1
dihydroxy-fluorophosphine FH2 O2 P -840.9 -824.9 -825.8 -833.5 -846.3 -847.1
monofluoroamine FH2 N -30.3 -30.9 -24.3 -24.7 -28.4 -29.3
fluoroarsine AsFH2 -459.9 -467.0 -455.7 -459.4
fluorophosphane FH2 P -258.3 -249.1 -245.1 -249.5 -257.1 -257.5
molecular hydrogen H2 0.0 11 -4.7 -4.5 -1.9 -1.4 -0.1 -0.1
hydrogen peroxide H2 O2 -136.1±0.1 11 -141.0 -135.4 -131.3 -132.6 -137.4 -138.2
hydrogen selenide H2 Se 29.7 11 16.1 21.2 31.7 32.9

∆ f H0 (kJ/mol)
hydrogen sulfide H2 S -20.6±0.1 11 -25.8 -20.2 -18.8 -19.4 -25.1 -25.1
magnesium hydroxide H2 MgO2 -566.4 -545.9 -545.2 -548.6 -549.4
bromoborane BBrH2 -37.8 -36.1 -26.2 -23.7
oxidane H2 O -241.8 11 -243.5 -243.0 -240.4 -240.1 -244.8 -245.1
nitramide H2 N2 O2 -5.6 -4.0 7.5 2.4 2.3 0.6
nickel dihydride H2 Ni 167.9
difluoro manganese amine MnF2 NH2 -695.1
titanium dichloride dihydroxide TiCl2 O2 H2 -1123.9 -1103.5

455
zinc dihydride ZnH2 151.2
iron dihydride FeH2 275.5 298.1
oxogermane H2 GeO -2.0 3.0 23.2 24.2
silanone SiH2 O -111.2 -100.4 -100.0 -100.5 -106.5 -107.8
copper amine CuNH2 253.4
copper arsine CuAsh2 -28.8
copper phosphine CuPH2 213.8
amino NH2 186.8±2.7 11 188.5 188.3 186.3 186.1 185.3 185.2
λ 2 -silane SiH2 272.8±2.9 ? 260.9 260.4 263.7 263.8 263.0 263.0
phosphanide PH2 8.6 17.2 13.9 16.7 11.7 11.8
phosphino radical PH2 138.5±0.4 ? 130.7 137.5 136.4 137.2 133.5 133.5
∆ f H0 (kJ/mol)
diazene N2 H2 201.6 200.3 206.1 200.2 200.6 200.0
disilyne H2 Si2 450.9 449.8 448.6 453.0 460.5 459.3
1,1,1-trifluorodisilane F3 H3 Si2 -1163.2 -1133.1 -1149.3 -1151.1
aluminium hydroxide H3 AlO3 -985.3 -981.3 -989.0 -975.8 -987.2 -988.2
arsine AsH3 66.4 11 69.8 78.4 82.5 82.2
borane BH3 89.2 11 93.1 89.1 91.3 91.5 89.4 89.4
boric acid BH3 O3 -992.9±1.1 11 -995.4 -1000.6 -994.4 -989.3 -1006.2 -1007.1
bromosilane SiH3 Br -78.2 12 -104.6 -90.9 -79.6 -76.6

456
chlorogermane H3 ClGe -114.0 -103.3 -74.6 -74.6
chlorosilane SiH3 Cl -141.8 12 -152.8 -140.0 -136.8 -136.8 -149.5 -149.5
phosphonous acid H3 O2 P -480.9 -467.3 -465.6 -469.4 -480.7 -481.4
fluorogermane FGeH3 -275.2 -259.3 -241.2 -243.4
fluorosilane SiH3 F -376.6 12 -368.0 -356.1 -355.8 -357.9 -367.4 -367.8
azidogermane GeH3 N3 312.2 326.2 351.8 341.3
oxidanium H3 O+ 600.6 599.3 603.1 603.0 595.5 595.4
arsinous acid H3 AsO -412.1 -413.4 -404.6 -406.1
hydroxylamine H3 NO -50.0 9 -46.7 -45.1 -39.9 -41.3 -46.1 -46.7
phosphane H3 P 5.4 11 1.6 8.3 12.9 11.7 6.1 6.1
phosphoric acid H3 O4 P -1195.0 9 -1102.1 -1120.9 -1128.6 -1088.0 -1103.2 -1104.7

∆ f H0 (kJ/mol)
azane NH3 -45.9±0.1 11 -43.8 -45.2 -42.5 -42.5 -47.0 -47.2
phosphorous acid H3 O3 P -788.8 -768.9 -770.2 -777.7
cobalt trihydride H3 Co 476.0
titanium chloride trihydroxide TiClO3 H3 -1242.3
λ 3 -silane SiH3 200.4±2.5 ? 189.9 194.7 195.6 196.3 191.0 191.1
iminoazanium N2 H3 959.4 957.1 964.1 959.4 956.9 956.1
hydrazyl radical N2 H3 225.4 226.6 226.6 225.3 221.5 221.4
azanium NH4+ 632.1 632.0 634.9 636.9 629.9 629.8

457
germane GeH4 90.8 11 37.4 48.4 71.5 71.6
hydrazine N2 H4 95.4 11 99.7 98.8 103.9 100.7 94.5 94.1
phosphonium H4 P+ 746.5 754.0 764.9 764.8 753.4 753.4
hydroxysilane H4 OSi -294.7 -286.6 -284.8 -283.9 -294.2 -294.6
difluorophosphineborane BF2 H4 P -615.5 -600.4 -600.6 -609.9 -624.4 -625.0
digermene H4 Ge2 -474.2 -466.0 -442.0 -429.4
silanethiol H4 SSi -41.3 -29.1 -26.7 -28.6 -39.7 -39.8
silane H4 Si 34.3 11 21.2 24.5 29.9 30.1 24.0 24.0
boranylborane B2 H4 193.8 184.8
silylidenesilane Si2 H4 265.8 269.1 273.0 272.4 267.9 267.9
fluorodisilane H5 FSi2 -317.7 -309.5 -308.8 -306.7 -320.8 -321.4

∆ f H0 (kJ/mol)
silylphosphane H5 PSi 25.0 30.5 36.1 39.4 29.0 28.9
silylsilanide Si2 H5 218.8 224.5 226.4 225.3 216.0 216.1
diborane(6) B2 H6 37.7±2.9 11 25.7 17.7 20.0 19.1 12.0 12.0
digermoxane H6 Ge2 O -905.8 -890.6 -841.7 -845.3
disiloxane H6 OSi2 -369.4 -346.8 -347.4 -349.8 -363.5 -364.0
disilane Si2 H6 80.2±0.2 11 62.6 66.1 72.4 72.2 61.2 61.0
disilazane H7 NSi2 -81.0 -65.6 -63.0 -64.3 -78.1
pentaborane(9) B5 H9 73.2 11 44.6 39.1

458
tetraborane(10) B4 H10 66.1 11 49.3 36.7 36.3 33.7 18.7 18.8
hexaborane(10) B6 H10 94.6 11 79.7 68.4 59.7 54.4 35.9 36.1
fluoromethylidyne CF 244.4 240.6 242.5 243.0 244.7 244.2
bromo(trifluoro)methane CBrF3 -648.9±0.7 11 -681.3 -681.9 -658.8 -650.2
carbonate CO3− − -235.8 -247.3 -232.0 -241.0 -231.6 -233.3
carbon dioxide CO2 -393.5±0.1 11 -401.0 -405.1 -398.9 -397.5 -396.1 -397.5
carbon monoselenide CSe 353.3 349.6 356.3 359.7
carbon monosulfide CS 280.1±0.3 11 277.1 275.6 275.4 275.1 281.8 280.7
carbon monoxide CO -110.5 11 -112.6 -118.3 -111.7 -114.6 -111.0 -112.2
tetrachloromethane CCl4 -95.8±0.1 11 -126.3 -108.7 -104.0 -98.8 -106.2 -105.9
tetrafluoromethane CF4 -930.6±5.6 11 -948.8 -957.2 -937.5 -933.4 -946.3 -947.5

∆ f H0 (kJ/mol)
carbonyl difluoride CF2 O -639.4±0.6 11 -617.3 -622.0 -610.1 -607.6 -613.9 -615.2
chloro(trifluoro)methane CClF3 -706.9±2.2 11 -728.3 -732.6 -715.0 -709.0 -722.5 -723.4
carbononitridic chloride CNCl 136.5±2.8 11 129.2 131.5 133.1 130.8 134.0 133.2
carbononitridic fluoride CNF 36.0 12 5.2 3.5 7.4 7.8 8.3 7.1
dibromo(difluoro)methane CBr2 F2 -386.6 12 -428.1 -417.8 -392.4 -380.7
dichloro(difluoro)methane CCl2 F2 -486.6±8.0 11 -516.9 -514.8 -501.0 -493.5 -506.5 -507.0
difluoromethene CF2 -198.8 -207.5 -195.3 -194.4 -198.1 -198.9
trichloro(fluoro)methane CCl3 F -286.2±3.5 12 -315.6 -306.1 -296.8 -289.3 -300.5 -300.6

459
carbon disulfide CS2 117.0±0.2 11 101.3 107.6 102.9 104.1 112.5 111.7
selanylidenemethanone COSe -102.2 -98.5 -93.1 -88.9
bromo trichloro methane CBrCl3 -40.2±1.5 11 -86.7 -65.6 -54.9 -47.8
sulfanylidenemethanone COS -140.2±2.1 11 -152.2 -150.2 -150.5 -149.1 -144.8 -145.8
thiocarbonyl dichloride CCl2 S 29.2 42.4 42.1 43.5 42.0 41.9
trifluoro(nitro)methane CF3 NO2 -688.2 -696.8 -672.0 -671.2 -674.2
fluoromethylidyne cation CF+ 1123.7 1111.5 1124.4 1123.0 1124.0 1123.3
cyanogen bromide CNBr 186.2 11 167.0 168.9 177.3 176.7
bromo-chloro-difluoromethane CBrClF2 -433.3±2.7 12 -472.0 -466.4 -446.6 -436.9
cyano-radical CN 438.3±0.9 11 445.8 448.8 446.5 442.3 445.3 448.1
trifluoromethyl radical CF3 -471.3±8.0 11 -477.6 -480.3 -470.0 -471.7 -476.5 -477.4
∆ f H0 (kJ/mol)
carbonyl dichloride COCl2 -219.6±0.8 11 -234.9 -232.0 -223.6 -221.8 -227.8 -228.7
λ 2 -azanylidenemethanone NCO 122.9 122.7 121.8 122.8 129.8 129.0
(fluoromethylidyne)phosphane CFP 55.6 55.5 58.4 59.5 64.9 63.7
(chloromethylidyne)phosphane CClP 186.9 192.4 192.7 191.4 199.2 198.3
(bromomethylidyne)phosphane CBrP 227.9 232.8 240.2 240.6
thiocyanate CNS− -59.8 -52.5 -57.3 -58.8 -53.9 -54.7
(fluoromethylidyne)arsine CFAs 133.2 133.9 130.8 134.8
(chloromethylidyne)arsine CclAs 263.7 270.5 264.6 265.8

460
(bromomethylidyne)arsine CbrAs 304.5 310.7 312.1 314.7
carbon-sulfide-selenide CSSe 155.5 161.8 162.8 166.9
carbon diselenide CSe2 210.3 216.6 223.6 230.0
bromo-chloro-fluoromethane CHBrClF -229.8 12 -260.1 -250.8 -235.2 -228.6
chloro(difluoro)methane CHClF2 -482.3±0.6 11 -497.3 -498.6 -485.8 -481.6 -493.6 -494.3
dichloro(fluoro)methane CHCl2 F -284.1±1.1 12 -301.6 -296.5 -287.2 -283.1 -295.1 -295.4
formyl fluoride CHFO -390.1 -393.9 -385.1 -383.9 -387.2 -388.4
oxidoazaniumylidynemethane CHNO 164.8 168.2 169.4 167.1 171.3 169.6
hydroxyazaniumylidynemethane CHNO 228.5 228.2 232.9 228.8 232.7 231.5
hydrogen carbonate CHO3− -737.9 -740.1 -729.6 -730.2 -731.5 -733.0
formonitrile HCN 133.0±2.5 11 132.6 130.2 131.0 128.1 130.7 129.7

∆ f H0 (kJ/mol)
methanidylidyneazanium CHN 192.3 190.8 192.2 190.7 192.3 191.4
isocyanic acid CHNO -121.7 -123.9 -120.7 -119.7 -119.8 -121.0
methylidyne CH 596.0±0.3 11 595.9 593.8 590.4 591.4 595.3 595.2
methyliumylidene CH+ 1616.5 1612.8 1616.9 1617.4 1621.1 1621.0
methylidynearsane CHAs 3.9 10.7 1.4 1.2
methylidynephosphane CHP 218.5 219.2 217.7 216.9 223.8 222.9
bromoform CHBr3 19.1±4.1 11 -4.5 16.5 40.4 49.1
chloroform CHCl3 -103.0±0.3 11 -121.4 -108.3 -103.6 -101.1 -111.8 -111.6

461
fluoroform CHF3 -695.7±1.8 11 -709.1 -714.5 -699.8 -696.5 -706.9 -707.9
carboimidic difluoride CHF2 N -369.4 -372.9 -362.9 -361.7 -369.1 -370.1
isothiocyanic acid CHNS 127.6 11 123.8 127.2 124.1 125.4 128.7 127.9
carbonochloridic acid CHO2 Cl -426.9 -427.6 -417.4 -415.7 -422.9 -423.9
carbonobromidic acid CHO2 Br -385.0 -382.1 -366.1 -361.7
carbonofluoridic acid CHO2 F -622.9 -626.7 -615.2 -613.5 -620.2 -621.5
bromodifluoromethane CHBrF2 -426.1±2.3 11 -453.0 -449.1 -430.4 -423.3
methanone CHO 42.5±0.9 11 40.3 38.8 40.6 38.8 41.1 39.7
fluoromethylene HCF 145.2 138.4 145.8 146.4 146.0 145.5
methylidynearsine CHAs 299.9 303.7 296.0 297.2
1H-tetrazole CH2 N4 328.2 334.4 343.8 330.6 330.8 329.8

∆ f H0 (kJ/mol)
2H-tetrazole CH2 N4 318.5 326.6 335.6 322.8 323.4 322.4
bromo(chloro)methane CH2 BrCl -43.8±1.5 12 -73.3 -58.8 -47.2 -43.8
chloro(fluoro)methane CH2 ClF -264.9±1.2 12 -274.3 -273.7 -265.2 -263.0 -272.7 -273.2
cyanamide CH2 N2 137.8 137.7 137.7 135.2 136.1 135.0
diazomethane CH2 N2 269.1 268.0 269.4 265.7 270.9 269.7
dibromomethane CH2 Br2 -14.8 12 -36.1 -19.5 -1.1 4.6
dichloromethane CH2 Cl2 -95.4±0.1 11 -106.0 -98.5 -93.8 -93.0 -103.4 -103.4
difluoromethane CH2 F2 -451.9±0.8 11 -460.5 -464.0 -453.7 -451.3 -458.6 -459.4

462
carbonic acid CH2 O3 -580.3 -583.4 -572.5 -572.3 -579.2 -580.5
methanal CH2 O -108.7±0.1 11 -114.4 -117.2 -111.3 -112.1 -111.5 -112.5
methanoic acid CH2 O2 -382.4±7.5 11 -384.8 -387.5 -379.3 -379.1 -382.5 -383.7
methanethione CH2 S 112.5 116.0 114.9 113.9 115.1 114.6
methaneselone CH2 Se -82.0 -78.2 -71.8 -70.2
germaacetylene CH2 Ge 448.9 295.5 464.4
methylidynesilane CH2 Si 459.4 318.5 314.9 454.6 466.4 463.9
carbene CH2 391.2±1.2 11 395.9 396.2 386.4 389.7 390.0 390.1
borane carbonyl BH3 CO -111.2 11 -117.0 -125.3 -121.3 -121.1 -122.2 -123.3
bromomethane CH3 Br -36.9±1.3 11 -62.5 -49.5 -38.3 -35.2
chloromethane CH3 Cl -82.9±1.9 11 -87.6 -85.8 -81.7 -81.6 -88.9 -89.0

∆ f H0 (kJ/mol)
dichloro(methyl)borane CH3 BCl2 -346.4 -345.8 -339.9 -336.0 -348.9 -348.7
methanimine CH3 N 89.6 86.6 89.8 87.4 87.2 86.7
difluoro(methyl)borane CH3 BF2 -823.7 -826.7 -825.9 -816.6 -832.9 -833.6
fluoromethane CH3 F -236.0±2.4 12 -241.2 -244.3 -238.0 -236.1 -240.8 -241.3
methanamide CH3 NO -190.8±4.1 11 -192.6 -194.6 -188.3 -188.9 -192.5 -193.5
azidomethane CH3 N3 296.2 295.7 300.7 293.8 298.9 297.6
difluoro(methyl)phosphane CH3 F2 P -641.7 -640.8 -640.2 -638.2 -649.6 -650.3
methylphosphate CH3 O4 P−− -1123.3 -1095.6 -1102.2 -1107.1

463
methyl sulfate CH3 O4 S− -937.7 -906.6 -917.5 -929.7 -936.3 -938.1
nitromethane CH3 NO2 -76.2±3.1 11 -86.3 -88.6 -77.4 -78.2 -75.4 -77.2
(trifluoromethyl)silane CH3 F3 Si -651.3 -650.8 -637.8 -629.9 -643.0 -644.2
trifluoro(methyl)silane CH3 F3 Si -1290.7 -1263.3 -1283.0 -1282.2 -1297.8 -1298.8
methylphosphonic difluoride CH3 F2 OP -1006.7 -983.6 -989.0 -998.9 -1012.1 -1013.3
trichloro(methyl)silane SiCH3 Cl3 -571.8 12 -599.0 -570.6 -575.7 -571.8 -592.9 -592.7
methyl nitrite CH3 NO2 -65.5±1.4 11 -72.7 -74.5 -61.8 -67.6 -64.9 -66.1
methyl nitrate CH3 NO3 -121.2±1.1 11 -138.3 -138.1 -125.0 -127.0 -124.7 -126.6
N-methylidenehydroxylamine CH3 NO 16.6 15.0 20.7 18.5 17.8 16.9
N,N-difluoromethanamine CH3 F2 N -105.9 -110.0 -97.5 -97.0 -100.0 -101.3
carbamic acid CH3 NO2 -440.4 -441.7 -433.5 -432.9 -440.0 -441.2
∆ f H0 (kJ/mol)
silanecarbonitrile CH3 NSi 125.9 128.7 131.7 128.2 127.9 126.9
copper methyl CuCH3 235.8
methanesulfonyl chloride CH3 ClO2 S -858.6 9 -385.8 -360.4 -368.4 -375.4 -387.9 -388.9
(trichloromethyl)germane CH3 Cl3 Ge -39.3 -18.6
trichloro(methyl)germane CH3 Cl3 Ge -339.0 9 -486.1 -456.3 -451.5
methyl CH3 146.1±0.5 11 148.4 146.8 142.1 144.4
methanide CH3− 148.8 142.1 144.8 145.1 141.1 141.0
hydroxymethanide CH3 O -17.2±3.3 ? -17.3 -22.1 -22.4 -17.7 -20.7 -21.1

464
methanethiolate CH3 S -64.1 -55.5 -58.6 -58.4
methylsulfanyl CH3 S 124.7±1.7 ? 119.7 124.7 121.2 116.8 116.8
methanethiol radical CH2 SH 155.3 163.8 158.8 156.4 151.1 151.3
methyl hypofluorite CH3 OF -97.7 -97.9 -90.5 -89.7 -92.4 -93.6
methaneselenol CH4 Se 4.5 10.8 20.8 22.7
methane CH4 -74.6±0.2 11 -74.5 -77.8 -76.0 -74.8 -76.8 -76.8
methanethiol CH4 S -22.9±0.2 11 -26.7 -22.7 -21.6 -22.7 -29.4 -29.5
methanol CH4 O -200.9±0.1 11 -204.6 -207.0 -201.6 -201.2 -206.0 -206.5
methanediol CH4 O2 -388.8 -390.6 -382.7 -382.3 -389.2 -389.9
hydroperoxymethane CH4 O2 -131.0 9 -136.1 -134.1 -126.5 -127.4 -131.1 -132.1
urea CH4 N2 O -243.6±4.4 11 -237.5 -244.8 -237.4 -232.7 -240.0 -241.0

∆ f H0 (kJ/mol)
methanesulfonic acid CH4 O3 S -583.0 12 -560.5 -536.3 -545.5 -553.4 -566.0 -567.2
methyl dichlorosilane CH4 Cl2 Si -402.0 12 -410.8 -390.5 -392.7 -390.5 -409.3 -409.3
thiourea CH4 N2 S 22.9 11 12.9 16.5 17.7 17.1 9.0 8.5
fluoro(methyl)silane CH5 FSi -436.0 -425.5 -428.6 -429.0 -440.9 -441.3
guanidine CH5 N3 33.0 17.3 22.5 33.1 25.5 24.7
methanamine CH5 N -22.7±0.3 11 -20.0 -23.3 -19.1 -19.7 -25.0 -25.3
methylarsane CH5 As -242.8 -240.9 -238.3 -237.8
methylborane CH5 B 23.7 17.3 18.5 19.9 13.8 13.8

465
methylphosphane CH5 P -22.9 -18.3 -14.5 -15.5 -22.8 -22.9
N-methylhydroxylamine CH5 NO -38.8 -40.6 -33.0 -34.8 -40.2 -40.9
chloro(methyl)silicon CH5 ClSi -215.0 12 -220.1 -209.0 -208.3 -207.1 -221.7 -221.7
methylsilane CH6 Si -29.2±0.1 12 -34.2 -32.2 -29.3 -28.4 -36.8 -36.9
methoxysilane CH6 OSi -261.8 -253.7 -250.4 -250.8 -260.2 -260.8
methylgermane CH6 Ge -5.7 3.5 22.8 24.1
2-arsine-ethanol CH7 AsO -416.9 -413.7 -409.7
methyldiborane CH8 B2 -29.4 -38.8 -37.9 -37.4 -47.6 -47.6
1,1,1-trichloro-2,2,2-trifluoro-ethane C2 Cl3 F3 -748.2±10.7 12 -790.8 -787.0 -768.5 -754.7
1,1,2-trichloro-1,2,2-trifluoro-ethane C2 Cl3 F3 -759.3 9 -764.4 -761.7 -741.8 -725.9
1,1-dichloro-2,2-difluoroethene C2 Cl2 F2 -336.0 12 -376.7 -370.6 -360.7 -354.8 -368.0 -368.6

∆ f H0 (kJ/mol)
1,2-dichloro-1,1,2,2-tetrafluoroethane C2 Cl2 F4 -926.6±14.6 11 -958.7 -961.6 -939.1 -922.8
bis(trifluoromethylsulfonyl)azanide C2 F6 NO4 S2− -2138.1 -2093.2 -2094.1
bromofluoroethyne C2 BrF 143.0 150.1 154.9 162.0
1-chloro-1,1,2,2,2-pentafluoroethane C2 ClF5 -1121.6±2.4 11 -1165.1 -1173.7 -1148.7 -1134.0
1-chloro-1,2,2-trifluoroethene C2 ClF3 -505.4±0.1 11 -527.7 -527.0 -514.7 -507.5 -522.2
2,2,2-trifluoroacetate C2 F3 O2− -1222.5 -1231.1 -1211.3 -1204.7
2,2,2-trifluoroacetonitrile C2 F3 N -496.6±1.8 11 -510.0 -516.7 -503.6 -500.2 -505.0 -506.9
2,2,2-trichloroacetonitrile C2 Cl3 N 73.1 81.2 86.4 88.5 88.9 88.3

466
oxalonitrile C2 N2 307.8±1.3 11 312.2 304.1 312.8 311.0
1,1,2,2-tetrachloroethene C2 Cl4 -11.7±0.7 11 -50.3 -32.7 -27.8 -25.7 -35.8 -35.5
cyano thiocyanate C2 N2 S 360.1 364.2 361.1 354.5 366.2 364.4
[(cyanoimino)methylene]azanide C2 N3− 116.3 118.2 114.9 112.1 119.0 117.3
1-bromo-1,2,2-trifluoroethene C2 BrF3 -455.0 12 -486.8 -482.9 -465.3 -455.7
1,1-dichloro-1,2,2,2-tetrafluoroethane C2 Cl2 F4 -926.8 12 -971.4 -974.1 -952.2 -937.0
1,1,1,2,2,2-hexachloroethane C2 Cl6 -140.5±2.7 11 -205.7 -183.5 -174.9 -162.9 -166.3
1,1,1,2,2,2-hexafluoroethane C2 F6 -1343.9±0.6 11 -1371.7 -1385.1 -1357.5 -1344.8 -1361.4 -1363.4
1,1,1,2,2-pentachloro-2-fluoroethane C2 Cl5 F -325.1 12 -388.4 -373.0 -360.3 -346.0
1,1,2,2-tetrachloro-1,2-difluoroethane C2 Cl4 F2 -511.3 12 -570.3 -561.2 -545.3 -528.7 -541.5
1,1,1,2-tetrachloro-2,2-difluoroethane C2 Cl4 F2 -509.8±17.2 11 -584.0 -574.7 -558.8 -543.9 -555.2

∆ f H0 (kJ/mol)
1,1,2,2-tetrafluoroethene C2 F4 -658.7±0.2 11 -690.5 -694.0 -680.2 -672.3 -685.9 -687.3
2,2,2-trichloroacetyl chloride C2 Cl4 O -239.8 11 -274.7 -265.0 -253.2 -246.1
dicarbon C2 831.9 11 825.3 814.3 814.1 813.9 832.2 828.0
ethynolate C2 O -46.4 -43.5 -44.8 -48.8 -48.9 -49.6
trifluoro(isocyano)methane C2 F3 N -449.7 -458.0 -441.6 -440.0 -443.9 -445.9
bromoethyne C2 HBr 265.0 270.5 273.1 274.9
chloroethyne C2 HCl 225.6 229.2 227.4 227.3 225.7 225.1
fluoroethyne C2 HF 103.6 104.4 103.3 106.7 102.0 101.1

467
1,1,1,2,2-pentachloroethane C2 HCl5 -143.2±2.1 11 -198.2 -180.3 -171.3 -162.9
1,1,2-trichloroethene C2 HCl3 -9.4±0.4 11 -32.2 -20.2 -15.9 -15.1
2,2,2-trifluoroacetic acid C2 HF3 O2 -1024.9±5.6 11 -1046.6 -1055.2 -1034.8 -1027.0 -1038.6 -1040.6
1,1,2-trifluoroethene C2 HF3 -490.6±0.2 11 -510.1 -513.2 -503.2 -497.1 -508.5 -509.7
dicyanamide C2 HN3 116.3 118.2 114.9 112.1 119.0 117.3
2-chloro-1,1-difluoroethene C2 HClF2 -321.1±9.6 11 -365.7 -363.9 -355.8 -351.2 -363.2 -364.0
difluoromethoxy(trifluoro)methane C2 HF5 O -1316.0 9 -1343.9 -1354.5 -1326.9 -1317.2 -1334.3
2-bromo-2-chloro-1,1,1-trifluoroethane C2 HBrClF3 -695.3±8.4 11 -746.1 -740.1 -717.5 -704.9
1,1,1,2,2-pentafluoroethane C2 HF5 -1101.9±2.7 11 -1137.5 -1147.1 -1124.5 -1113.9 -1129.2
2-chloro-1,1,1,2-tetrafluoroethane C2 HClF4 -924.7 12 -951.9 -957.0 -936.7 -925.4
2,2,2-trichloroacetaldehyde C2 HCl3 O -196.9±0.2 11 -215.5 -204.5 -190.9 -196.7 -197.4

∆ f H0 (kJ/mol)
2,2-dichloro-1,1,1-trifluoroethane C2 HCl2 F3 -743.9 12 -782.5 -781.7 -764.5 -753.8
1,2-dichloro-1,1,2-trifluoroethane C2 HCl2 F3 -714.2±6.0 12 -744.8 -745.2 -726.8 -714.3
ethynyl radical C2 H 572.6 579.9 569.9 560.8 567.9 569.7
acetylenolate C2 HO -47.2 -43.5 -44.8 -50.4 -49.4 -50.1
ethynyloxidanyl C2 HO 184.4 187.5 181.0 183.2 184.3 183.8
1,1,1,2-tetrafluoroethane C2 H2 F4 -901.4±8.0 12 -927.4 -935.3 -917.3 -908.4 -922.3 -923.8
1,1,2,2-tetrabromoethane C2 H2 Br4 10.9 12 -42.4 -5.2 20.7 34.0
1,1,2,2-tetrachloroethane C2 H2 Cl4 -149.2±0.2 11 -186.3 -172.3 -163.9 -158.3

468
1,1-dichloroethene C2 H2 Cl2 1.9±1.4 11 -8.7 -1.2 0.8 1.9 -6.3 -6.4
1,1-difluoroethene C2 H2 F2 -333.6±4.1 11 -357.5 -359.7 -354.0 -349.5 -358.7 -359.5
2-chloroacetyl chloride C2 H2 Cl2 O -245.3±0.5 11 -257.9 -255.7 -246.4 -243.2 -254.1 -254.9
(Z)-1,2-dichloroethene C2 H2 Cl2 1.9±4.1 11 -10.3 -2.9 -0.1 -0.4 -9.9 -9.9
cis-1,2-difluoroethene C2 H2 F2 -322.2 12 -316.1 -318.9 -312.4 -308.6 -317.5 -318.5
oxaldehyde C2 H2 O2 -212.0±0.1 11 -220.5 -224.7 -216.2 -216.8 -217.1 -218.7
ethenone C2 H2 O -47.6±0.1 11 -49.2 -51.3 -51.2 -49.2 -51.1 -52.1
(E)-1,2-dichloroethene C2 H2 Cl2 3.6±3.5 11 -7.5 -0.6 2.4 2.3 -7.2 -7.3
2-chloroacetonitrile C2 H2 ClN 79.8 81.6 83.1 81.6
acetylene C2 H2 227.5±0.7 11 233.7 233.0 229.3 228.3 227.5 226.8

∆ f H0 (kJ/mol)
(Z)-1-bromo-2-chloroethene C2 H2 BrCl 27.5 38.6 46.7 49.2
(E)-1-bromo-2-chloroethene C2 H2 BrCl 29.2 40.1 49.0 51.4
2,2-dichloroacetic acid C2 H2 Cl2 O2 -436.0 12 -457.8 -454.5 -442.9 -438.8 -448.4 -449.4
2H-1,2,3-triazole C2 H2 N3 242.6 250.9 254.9 245.9 244.0 243.2
1,1,1,2-tetrachloroethane C2 H2 Cl4 -149.4 12 -184.1 -171.0 -162.5 -156.4 -167.5
1,1,2,2-tetrafluoroethane C2 H2 F4 -892.4 12 -901.6 -907.7 -890.1 -881.4 -895.3 -896.9
1,1,1-trichloro-2-fluoroethane C2 H2 Cl3 F -302.0 12 -342.1 -334.5 -323.2 -315.8

469
2,2,2-trifluoroacetamide C2 H2 F3 NO -870.1 9 -868.3 -876.0 -857.6 -850.9 -863.0 -864.9
2-chloro-1,1,1-trifluoroethane C2 H2 ClF3 -745.0±4.5 12 -771.6 -774.7 -759.3 -750.7 -766.1 -767.2
cyanomethyl radical C2 H2 N 261.5 266.6 258.1 257.4 260.3 260.8
isocyanomethanide C2 H2 N 262.8 245.4 247.6 253.3
1,1,1-trichloroethane C2 H3 Cl3 -143.0±1.2 11 -167.7 -159.4 -152.1 -147.2
1,1,1-trifluoroethane C2 H3 F3 -742.2±5.0 11 -766.2 -773.1 -759.7 -752.0 -764.6 -765.7
1,1,2-trichloroethane C2 H3 Cl3 -146.3±4.7 11 -168.5 -159.1 -151.6 -148.2 -162.3 -162.3
1-chloro-1,1-difluoroethane C2 H3 ClF2 -529.7 12 -553.3 -556.4 -544.2 -535.8 -549.4 -550.1
1H-1,2,4-triazole C2 H3 N3 189.6 193.2 198.7 190.1 189.1 188.1
acetate C2 H3 O2− -513.4 -518.3 -510.2 -510.0 -510.3 -511.5
acetonitrile C2 H3 N 71.2±6.0 11 76.7 75.1 74.0 72.5

∆ f H0 (kJ/mol)
bromoethene C2 H3 Br 78.8±0.4 11 57.0 63.8 70.3 73.1
chloroethene C2 H3 Cl 32.8±5.0 11 18.6 21.2 21.8 22.0 15.3 15.1
ethylidynearsane C2 H3 As -42.0 -38.3 -47.3 -46.1
fluoroethene C2 H3 F -138.9±0.1 11 -144.5 -146.5 -144.5 -141.8 -148.2 -148.8
methyl carbonate C2 H3 O3− -712.1 -715.2 -703.6 -702.5 -703.5 -705.1
methyl cyanate C2 H3 NO 0.1 -2.4 1.6 1.4 2.2 0.9
methylimino(oxo)methane C2 H3 NO -60.1±3.3 12 -110.8 -113.0 -109.6 -108.5 -109.3 -110.4
methylimino(sulfanylidene)methane C2 H3 NS 119.7 125.1 121.8 122.0

470
2,2,2-trifluoroethanol C2 H3 F3 O -888.4 11 -905.4 -912.1 -895.4 -887.2 -901.3 -902.7
2,2,2-trichloroethanol C2 H3 Cl3 O -321.0 -312.3 -302.0 -296.1 -306.9
1-nitroethene C2 H3 NO2 33.3 11 25.0 24.3 32.3 29.4 32.0 29.9
acetyl fluoride C2 H3 FO -442.2±0.1 11 -444.5 -453.5 -445.8 -438.3 -444.6 -445.9
acetyl chloride C2 H3 ClO -242.9±0.4 11 -246.2 -253.4 -246.3 -238.5 -246.3 -247.2
isocyanomethane C2 H3 N 156.9±9.4 11 176.4 174.0 176.3 173.1 175.9 175.0
methyl thiocyanate C2 H3 NS 134.6 137.6 136.7 132.9 134.8 133.8
1,1,2-trifluoroethane C2 H3 F3 -669.4 12 -677.4 -682.5 -668.8 -662.5 -679.9 -681.2
2-chloroacetaldehyde C2 H3 ClO -193.0±2.8 12 -184.4 -184.1 -176.7 -176.3 -183.5 -184.5
1-phosphapropyne C2 H3 P 169.3 169.8 168.1 167.0 173.0 172.2
1,1-dichloro-1-fluoroethane C2 H3 Cl2 F -339.7 12 -353.6 -351.5 -341.5 -346.5 -346.9

∆ f H0 (kJ/mol)
methyl carbonochloridate C2 H3 ClO2 -424.0 12 -414.2 -417.0 -405.3 -401.6 -408.2 -409.4
trichloro(ethenyl)silane C2 H3 Cl3 Si -481.2 9 -475.0 -446.3 -454.1 -449.9 -469.2 -469.2
ethene radical C2 H3 299.6±3.3 ? 299.9 303.8 294.9 293.9 294.8 295.9
ethenolate C2 H3 O -161.5 -165.5 -162.9 -164.2 -164.4 -165.0
vinyloxy radical C2 H3 O 12.5 16.0 14.1 12.4 13.0 13.6
1,1-dichloroethane C2 H4 Cl2 -128.9±1.1 11 -147.2 -142.6 -137.0 -134.0 -145.8 -145.8
1,1-difluoroethane C2 H4 F2 -498.3±2.2 11 -512.6 -517.2 -508.1 -502.7 -513.2 -514.1
1,2-dibromoethane C2 H4 Br2 -38.4±0.8 11 -85.7 -65.5 -46.9 -40.3

471
1,2-dichloroethane C2 H4 Cl2 -127.7±1.9 11 -144.8 -140.0 -134.0 -132.3 -145.7 -145.8
1,2-difluoroethane C2 H4 F2 -447.7 12 -454.3 -458.8 -449.6 -444.4 -454.4 -455.4
1-bromo-2-chloroethane C2 H4 BrCl -116.1 -102.6 -90.3 -86.2
1-chloro-1-fluoroethane C2 H4 ClF -313.6±0.3 11 -321.8 -322.7 -314.8 -309.9 -321.9 -322.4
ethanal C2 H4 O -167.4±2.4 11 -165.9 -174.2 -169.3 -164.4 -167.7 -168.7
acetic acid C2 H4 O2 -432.4±0.2 11 -436.5 -439.9 -432.9 -430.7 -437.2 -438.3
oxirane C2 H4 O -52.6±0.1 11 -56.7 -58.5 -53.0 -54.4 -57.2 -58.0
2-hydroxyacetaldehyde C2 H4 O2 -308.7 9 -310.1 -313.0 -304.7 -304.6 -309.8 -311.2
methyl formate C2 H4 O2 -353.8±3.4 11 -367.9 -372.3 -362.9 -361.2 -364.5 -365.8
ethene C2 H4 52.4±0.1 11 55.2 53.1 51.4 51.9 49.1 48.9
1,3,2-dioxathiolane 2-oxide C2 H4 O3 S -442.5 -425.2 -425.9 -434.4 -446.0 -447.5

∆ f H0 (kJ/mol)
ethanethial C2 H4 S 67.9 70.2 68.9 68.8 66.9 66.4
ethynylsilane C2 H4 Si 229.4 234.0 232.0 231.1 227.0 226.3
1,1-dibromoethane C2 H4 Br2 -40.8 12 -73.0 -58.8 -41.5 -34.9
selenoacetaldehyde C2 H4 Se 109.6 114.2 119.4 121.3
methyl(methylidyne)germane C2 H4 Ge 405.2 423.4 418.3 415.4
ethynylgermane C2 H4 Ge 263.8 277.3 290.3 289.8
ethylidynegermane C2 H4 Ge 414.1 277.9 280.9 425.6
difluoro(methoxy)methane C2 H4 F2 O -642.8 9 -658.3 -663.4 -648.5 -644.2 -654.1 -655.4

472
thiirane C2 H4 S 82.1±0.2 11 74.7 78.4 78.5 74.6 70.1 69.9
2-chloroethanol C2 H5 ClO -262.0 12 -266.4 -265.1 -258.5 -256.9 -268.3 -268.8
ethanamide C2 H5 NO -238.3±0.1 11 -237.1 -240.1 -234.5 -234.1
bromoethane C2 H5 Br -62.8±1.0 11 -88.3 -77.4 -67.4 -63.2
chloroethane C2 H5 Cl -112.2±0.1 11 -116.4 -116.0 -112.4 -110.6 -120.7
ethanimine C2 H5 N 44.8 41.0 43.4 41.4 37.8 37.2
aziridine C2 H5 N 124.9±1.7 11 129.7 127.2 131.1 127.4 123.3 122.8
fluoroethane C2 H5 F -264.4 12 -276.3 -280.3 -275.3 -271.7 -279.9 -280.4
2-aminoacetic acid C2 H5 NO2 -392.1 11 -396.9 -400.2 -391.3 -390.5 -399.6 -401.0
nitroethane C2 H5 NO2 -102.6±1.0 11 -113.4 -116.6 -105.7 -108.0 -108.2 -110.0
ethyl nitrite C2 H5 NO2 -105.2 -107.7 -96.2 -100.5 -100.2 -101.5

∆ f H0 (kJ/mol)
N-methylformamide C2 H5 NO -184.2±0.3 12 -185.3 -192.7 -185.9 -181.7 -186.3 -187.3
trichloro(ethyl)silane C2 H5 Cl3 Si -591.5 9 -611.7 -585.1 -590.2 -584.1
ethyl sulfate C2 H5 O4 S− -971.0 -941.2 -952.9 -963.7
N-methylmethanimine C2 H5 N 86.7 74.9 77.9 84.8 83.4 82.7
acetylarsane C2 H5 AsO -358.6 -357.4 -352.7 -351.7
1-phosphanylethanone C2 H5 PO -140.0 -137.9 -130.7 -131.2 -137.3 -138.2
ethanesulfonyl chloride C2 H5 ClO2 S -885.6 9 -412.7 -388.9 -397.2 -402.1 -416.2
(1E)-N-hydroxyethanimine C2 H5 NO -22.6 9 -23.1 -25.8 -20.3 -22.3

473
ethanolate C2 H5 O -182.3 -185.7 -180.8 -181.9 -183.7 -184.3
ethyloxidanyl C2 H5 O -15.5±3.3 ? -14.5 -11.3 -13.6 -19.2 -19.4 -19.4
ethyl radical C2 H5 120.9±1.7 ? 124.7 124.8 119.6 119.6 116.6 116.6
ethylsulfanyl C2 H5 S 96.5 100.3 96.5 94.6 91.1 91.1
1,2-ethanedithiol C2 H6 S2 -9.7 11 -21.5 -12.0 -12.3 -13.3 -25.0 -25.1
methyldisulfanylmethane C2 H6 S2 -24.2±0.6 11 -31.3 -21.1 -21.8 -25.9 -36.4 -36.5
dimethyl phosphate C2 H6 O4 P− -1240.0 -1213.4 -1218.6 -1224.8
methylselanylmethane C2 H6 Se -9.3 -8.3 0.6 3.3
methylseleninylmethane C2 H6 OSe -66.9 -72.0 -55.1 -52.4
methylsulfanylmethane C2 H6 S -37.3±0.1 11 -41.1 -38.8 -37.6 -39.2 -47.0 -47.1
methylsulfonylmethane C2 H6 O2 S -373.2±0.1 11 -375.3 -357.7 -364.6 -371.2 -382.3

∆ f H0 (kJ/mol)
methylsulfinylmethane C2 H6 OS -151.1±0.5 11 -152.8 -146.5 -146.2 -148.7 -159.6 -160.4
ethane C2 H6 -83.9±0.1 11 -82.7 -86.5 -85.6 -83.6 -89.4 -89.5
ethanethiol C2 H6 S -46.2±0.2 11 -50.6 -48.2 -47.5 -47.3 -56.2 -56.4
ethanol C2 H6 O -235.0±0.1 11 -237.1 -240.1 -236.0 -234.4 -242.1 -242.6
ethane-1,2-diol C2 H6 O2 -390.6±2.7 11 -385.8 -387.9 -381.0 -379.3 -388.7 -389.6
vinylsilane C2 H6 Si 87.0 88.3 87.3 90.5 82.9 82.6
methoxymethane C2 H6 O -184.1 11 -189.9 -193.2 -186.4 -185.3 -190.2 -190.8
ethyl hydrogen sulfate C2 H6 O4 S -687.5 12 -738.8 -715.3 -725.0 -735.8

474
dimethyl sulfite C2 H6 O3 S -483.9±0.6 11 -483.2 -469.1 -467.8 -474.3 -486.1
dimethyl sulfate C2 H6 O4 S -687.2±0.3 11 -687.2 -659.5 -666.5 -677.4
chloro-dimethoxy-sulfanylidene-λ 5 - C2 H6 ClO2 PS -661.9 -632.7 -636.6 -637.1
phosphane
ethaneselenol C2 H6 Se -16.7 -10.1 -1.4 1.1
vinylgermane C2 H6 Ge 115.7 128.1 142.7 143.3
dichloro(dimethyl)silane C2 H6 Cl2 Si -448.3 9 -485.7 -467.9 -472.6 -468.0 -487.1 -487.1
2-sulfanylethanol C2 H6 OS -197.0 9 -198.7 -195.2 -191.7 -191.8 -202.1 -202.7
methylurea C2 H6 N2 O -234.1±2.2 12 -232.4 -236.2 -228.5 -228.1
2-aminoethanol C2 H7 NO -208.4±2.5 12 -198.7 -202.5 -196.0 -195.9 -205.7 -206.4
N-methylmethanamine C2 H7 N -18.6±0.2 11 -15.8 -20.3 -15.3 -16.0 -21.8 -22.2

∆ f H0 (kJ/mol)
dimethylarsine C2 H7 As -277.4 -274.7 -274.3 -272.8
dimethylborane C2 H7 B -44.4 -52.9 -53.1 -50.3 -59.7 -59.7
ethanamine C2 H7 N -47.4±0.2 11 -47.3 -51.3 -48.1 -48.0 -56.0 -56.3
ethyl dihydrogen phosphate C2 H7 O4 P -1118.1 -1131.9 -1139.0 -1103.2
dimethyl hydrogen phosphate C2 H7 O4 P -1090.5 -1065.0 -1070.1 -1073.4
dimethyl hydrogen phosphite C2 H7 O3 P -726.7 -713.7 -711.4 -714.5
dimethylphosphine C2 H7 P -57.8 -55.2 -52.4 -53.0 -61.8 -61.9
ethylarsine C2 H7 As -258.5 -256.0 -255.2 -254.1

475
ethylphosphane C2 H7 P -38.5 -35.0 -31.9 -31.9 -41.3 -41.4
dimethylsilanone C2 H7 OSi -257.2 -250.8 -255.8 -253.0 -264.1 -265.1
chloro(dimethyl)silane C2 H7 ClSi -292.6 9 -288.6 -279.0 -281.2 -278.3 -294.3 -294.3
1,2-diaminoethane C2 H8 N2 -17.5±0.4 11 -11.2 -16.3 -10.3 -11.6 -22.2 -22.7
dimethyl silane C2 H8 Si -94.7 12 -92.4 -91.8 -91.6 -89.6 -100.3 -100.5
(2R)-1,2-dichloro-1,1,2,3,3,3- C3 Cl2 F6 -1402.5 -1410.5 -1379.3 -1355.7
hexafluoropropane
(2S)-1,2-dichloro-1,1,2,3,3,3- C3 Cl2 F6 -1401.8 -1409.9 -1379.0 -1354.7
hexafluoropropane
1,1,2,3,3,3-hexachloroprop-1-ene C3 Cl6 -96.7 -72.3 -64.7 -55.9
1,1,1,3,3,3-hexafluoropropan-2-one C3 F6 O -1460.0 12 -1448.9 -1464.2 -1433.5 -1419.4

∆ f H0 (kJ/mol)
1,1,2,3,3,3-hexafluoroprop-1-ene C3 F6 -1079.5±0.7 12 -1176.4 -1185.6 -1162.9 -1148.6
1,1,1,2,2,3,3,3-octafluoropropane C3 F8 -1784.0±1.1 11 -1797.1 -1814.4 -1779.5
1,1,2-trifluoro-2-(trifluoromethoxy)ethene C3 F6 O -1521.0 9 -1361.1 -1334.3
3,3,3-trifluoroprop-1-yne C3 HF3 -432.2 -436.4 -428.4 -422.5
prop-2-ynenitrile C3 HN 380.0 12 379.8 382.2 372.7 371.8 375.7 374.2
1,1,1,2,3,3,3-heptafluoropropane C3 HF7 -1552.0 9 -1593.0 -1607.2 -1576.8
1,1,1,3,3,3-hexafluoropropan-2-ol C3 H2 F6 O -1577.5 -1590.0 -1560.9 -1543.9
prop-2-ynal C3 H2 O 133.7 132.8 131.2 130.9 131.0 129.5

476
3,3-difluorocyclopropene C3 H2 F2 -154.7 -156.7 -151.6 -148.6 -157.8 -158.9
propanedinitrile C3 H2 N2 265.5 11 260.7 260.7 256.5 252.6
1,1,1,3,3,3-hexafluoropropane C3 H2 F6 -1368.0 9 -1435.8 -1447.6 -1422.2 -1406.7 -1426.4
1,1,1,2,3,3-hexafluoropropane C3 H2 F6 -1317.1±22.5 12 -1354.1 -1365.1 -1338.8 -1324.2
1-propyn-3-ylium-1-ide C3 H2 560.4 554.9 551.0 551.7 553.9 553.6
1,1-dichloro-2-fluoroprop-1-ene C3 H3 Cl2 F -231.1 -229.7 -223.9 -214.6 -227.2 -227.6
1,3-oxazole C3 H3 NO -15.5 11 -18.3 -17.3 -13.4 -16.7 -20.3 -21.3
prop-2-enenitrile C3 H3 N 180.6±0.1 11 193.3 191.4 186.9 185.2
3,3,3-trifluoroprop-1-ene C3 H3 F3 -614.2 11 -638.4 -645.1 -634.1 -627.5 -639.3 -640.6
3-chloroprop-1-yne C3 H3 Cl 159.0 12 179.7 182.8 180.5 180.5 174.2 173.6
3-fluoroprop-1-yne C3 H3 F 22.1 21.4 20.5 22.1 17.2 16.1

∆ f H0 (kJ/mol)
1,2-oxazole C3 H3 NO 80.3±2.4 11 78.8 80.6 83.7 79.7 76.7 75.5
methyl 2,2,2-trichloroacetate C3 H3 Cl3 O2 -452.4 -447.6 -433.0 -424.3
methyl 2,2,2-trifluoroacetate C3 H3 F3 O2 -1034.8 -1045.0 -1023.6 -1013.8
acetyl cyanide C3 H3 NO -11.4 -15.5 -13.8 -14.7 -13.4 -15.2
1,3-thiazole C3 H3 NS 145.9 154.8 151.5 145.8 143.8 143.3
1,2-selenazole C3 H3 NSe 210.7 217.4 220.1 218.3
1,2-oxaphosphole C3 H3 OP -63.4 -53.9 -56.7 -60.0 -64.4 -65.1
1,1,1,2,2-pentafluoro-2-methoxyethane C3 H3 F5 O -1278.0 9 -1338.8 -1351.9 -1324.8 -1310.3

477
1,1,1,3,3-pentafluoropropane C3 H3 F5 -1174.0 9 -1193.5 -1202.5 -1181.3 -1168.6
1,1,2,2,3-pentafluoropropane C3 H3 F5 -1099.8 12 -1111.8 -1121.1 -1099.2 -1086.0
1,1,1,2,2-pentafluoropropane C3 H3 F5 -1107.2±5.4 12 -1197.0 -1208.1 -1186.9 -1172.0
2-(difluoromethoxy)-1,1,1-trifluoroethane C3 H3 F5 O -1352.5 -1326.2
propa-1,2-diene radical C3 H3 355.5 348.5 349.2 350.1
1,1-difluoroprop-1-ene C3 H4 F2 -381.1 -386.2 -381.2 -373.4 -384.9 -385.7
propa-1,2-diene C3 H4 190.6±0.2 11 193.9 193.6 187.9 188.8
oxetan-2-one C3 H4 O2 -287.6±8.2 11 -289.2 -293.5 -286.6 -284.3 -288.5 -289.9
oxetan-3-one C3 H4 O2 -189.3 -191.8 -184.5 -182.9 -187.3 -188.9
cyclopropanone C3 H4 O -6.0 12 19.1 16.6 18.8 18.7 14.8 13.8
cyclopropene C3 H4 277.1±0.1 11 289.4 288.4 286.0 284.0 279.5 279.0

∆ f H0 (kJ/mol)
1,3-dioxolan-2-one C3 H4 O3 -507.1±1.3 11 -523.6 -529.1 -518.3 -512.9 -519.2 -520.9
1H-imidazole C3 H4 N2 132.9 11 131.6 135.2 136.3 130.2 126.5
prop-2-enal C3 H4 O -82.9±1.6 12 -65.6 -68.5 -67.2 -66.7 -69.7 -70.9
prop-1-yne C3 H4 184.8±0.2 11 191.0 190.4 185.3 185.1 182.1 181.4
1H-pyrazole C3 H4 N2 180.3±1.2 11 177.0 182.7 182.8 176.1 171.1
ethenyl formate C3 H4 O2 -262.0 12 -266.4 -269.4 -263.6 -261.7 -266.4 -267.8
2,2,3,3-tetrafluoropropan-1-ol C3 H4 F4 O -1061.3 11 -1089.9 -1097.6 -1077.5 -1064.8 -1082.4
3-chloro-1,1,1-trifluoro-propane C3 H4 ClF3 -809.8 -814.3 -798.4 -789.3 -806.9 -808.1

478
prop-2-yn-1-ol C3 H4 O 42.2 12 57.9 58.6 56.8 56.3 51.5 50.4
(E)-1,3-dichloroprop-1-ene C3 H4 Cl2 -38.3±13.5 12 -37.1 -31.9 -28.6 -27.9 -39.9 -40.1
(Z)-1,3-dichloroprop-1-ene C3 H4 Cl2 -40.3±10.7 12 -38.2 -32.3 -29.5 -28.7
methoxyethyne C3 H4 O 111.2 110.8 110.0 111.8 108.3 107.3
prop-1-yn-1-ol C3 H4 O 58.1 59.0 52.9 52.1
4-methylthiadiazole C3 H4 N2 S 220.2 229.8 228.6 221.2 219.9 219.6
1,2,3-trichloropropane C3 H5 Cl3 -183.9±1.7 11 -207.2 -200.3 -191.7 -187.2 -203.6
2-bromoprop-1-ene C3 H5 Br 46.0 12 16.5 22.2 27.6 30.9
2-chloroprop-1-ene C3 H5 Cl -21.0 11 -23.2 -22.1 -21.5 -20.2 -28.7 -28.9
3-bromoprop-1-ene C3 H5 Br 47.3±2.9 11 16.9 34.0 40.9 44.5
3-chloroprop-1-ene C3 H5 Cl -0.6 12 -3.3 -2.4 -1.8 -0.9 -10.2

∆ f H0 (kJ/mol)
(Z)-1-fluoroprop-1-ene C3 H5 F -184.1 12 -173.6 -176.3 -174.8 -171.7 -180.8 -181.4
(E)-1-fluoroprop-1-ene C3 H5 F -184.1 12 -171.5 -174.3 -172.8 -169.4 -178.4
2-fluoroprop-1-ene C3 H5 F -185.7 12 -191.0 -194.2 -192.7 -188.9 -197.5
3-fluoroprop-1-ene C3 H5 F -175.9 12 -160.0 -163.2 -161.1 -158.6 -166.1 -166.8
3-hydroxypropanenitrile C3 H5 NO -98.3 12 -91.3 -94.0 -92.9 -93.4 -97.1 -98.5
ethyl cyanate C3 H5 NO -36.4 -39.5 -36.8 -35.7 -37.8 -39.1
propanenitrile C3 H5 N 51.6±0.1 11 59.5 56.5 54.7 54.4
(Z)-1-chloroprop-1-ene C3 H5 Cl -3.8 12 -14.2 -12.1 -12.2 -11.4 -20.9 -21.1

479
(E)-1-chloroprop-1-ene C3 H5 Cl -3.8 12 4.4 -5.4 -4.8 6.8 -2.5 -2.8
(2S)-2-(chloromethyl)oxirane C3 H5 ClO -122.2 -121.2 -114.0 -113.5 -122.1 -122.9
(2R)-2-(chloromethyl)oxirane C3 H5 ClO -107.8 11 -119.8 -117.9 -111.4 -110.6 -119.4 -120.2
prop-2-yn-1-amine C3 H5 N 239.2 238.5 235.9 233.8 228.7 227.8
4,5-dihydroisoxazole C3 H5 NO 46.7 44.9 49.8 48.6
acrylamide C3 H5 NO -130.2 11 -129.5 -133.6 -131.5 -131.4 -135.1 -136.3
methyl 2-chloroacetate C3 H5 ClO2 -447.3±2.9 11 -429.1 -418.3 -414.0 -422.7 -423.9
(1E)-1-bromo-1-propene C3 H5 Br 40.8 12 31.8 29.0 35.2 46.3
(1Z)-1-bromo-1-propene C3 H5 Br 42.9±3.0 11 27.8 33.1
1-propen-3-yl C3 H5 171.3 174.6 164.7 166.4 164.6 165.5
1,2-dibromopropane C3 H6 Br2 -72.0±0.7 11 -117.9 -100.9 -83.9 -75.8

∆ f H0 (kJ/mol)
1,2-difluoropropane C3 H6 F2 -553.3 12 -498.5 -504.1 -495.6 -488.5 -500.5 -501.6
1,2-dichloropropane C3 H6 Cl2 -163.8±1.7 11 -181.3 -179.0 -172.6 -168.9 -183.3 -183.4
1,3,5-trioxane C3 H6 O3 -465.9 11 -486.4 -486.6 -474.4 -471.1 -477.7
1,2,4-trioxane C3 H6 O3 -240.8 -239.5 -227.7 -226.4 -231.4 -233.0
1,3-dioxolane C3 H6 O2 -298.0 11 -307.8 -307.5 -298.6 -298.0 -305.3 -306.4
propan-2-one C3 H6 O -216.8±0.7 11 -217.2 -222.6 -218.2 -216.6 -223.0 -224.0
dimethyl carbonate C3 H6 O3 -570.1 9 -585.4 -590.8 -578.5 -573.7 -579.8 -581.4

480
ethyl formate C3 H6 O2 -388.3 12 -400.3 -405.4 -397.1 -394.0 -399.9 -401.2
methyl acetate C3 H6 O2 -412.2±0.7 11 -418.7 -423.7 -415.6 -411.7 -417.8 -419.1
(2R)-2-methyloxirane C3 H6 O -89.3±7.6 11 -97.4 -100.2 -95.8 -95.6 -100.7 -101.5
oxetane C3 H6 O -76.9±3.1 11 -81.9 -85.2 -80.8 -80.4 -86.6 -87.4
propanal C3 H6 O -185.5±0.6 11 -189.2 -193.6 -189.6 -188.2 -194.3 -195.3
propanoic acid C3 H6 O2 -459.9±9.9 11 -457.6 -461.7 -455.7 -452.1 -461.1 -462.3
prop-1-ene C3 H6 20.0±0.2 11 30.0 21.4 19.2 25.5 14.4 14.1
thiethane 1,1-dioxide C3 H6 O2 S -270.1 -252.7 -261.7 -268.7 -281.0
1,3-dithiolane C3 H6 S2 10.0 11 22.0 32.8 30.3 26.3 17.0 16.8
prop-2-en-1-ol C3 H6 O -127.0±4.3 11 -120.7 -123.2 -122.2 -121.4 -128.4 -129.1

∆ f H0 (kJ/mol)
thiethane C3 H6 S 60.7±0.2 11 61.9 63.4 63.2 61.1 52.3 52.0
dimethylcyanamide C3 H6 N2 141.8 138.6 139.8 139.5
cyclopropanol C3 H6 O -101.6 -103.1 -101.1 -101.9 -109.3 -109.9
methoxyethene C3 H6 O -108.0 12 -108.9 -112.1 -109.7 -107.5 -113.3 -114.0
4,5-dihydro-1H-pyrazole C3 H6 N2 178.9 176.8 179.9 175.7 169.9 169.2
cyclopropane C3 H6 53.3±0.1 11 58.9 56.1 55.6 54.1 48.1 47.9
1-hydroxypropan-2-one C3 H6 O2 -366.0 9 -360.8 -365.1 -357.5 -355.5 -363.6
oxiran-2-ylmethanol C3 H6 O2 -245.3 9 -244.0 -245.8 -238.6 -238.1 -244.6 -245.8

481
dichloro-ethenyl-methylsilane C3 H6 Cl2 Si -376.6 9 -362.3 -344.1 -351.6 -347.0 -364.3
1,3-dichloropropan-2-ol C3 H6 Cl2 O -318.4 11 -317.8 -308.1 -304.7 -320.5 -320.9
2,3-dichloropropan-1-ol C3 H6 Cl2 O -316.3 11 -316.1 -306.8
2-methyloxirane C3 H6 O -93.2±0.7 12 -97.4 -100.2 -95.8 -95.6 -100.7 -101.5
1-bromopropane C3 H7 Br -87.6±1.0 11 -108.1 -99.4 -89.7 -85.0
1-chloropropane C3 H7 Cl -132.2±0.7 11 -136.6 -137.7 -134.1 -131.7 -144.0 -144.1
1-fluoropropane C3 H7 F -284.9±1.5 11 -296.0 -300.8 -296.3 -291.9 -302.4 -303.1
2-bromopropane C3 H7 Br -98.3±1.4 11 -117.4 -111.8 -102.7 -97.6
2-chloropropane C3 H7 Cl -144.8±0.1 11 -150.9 -152.8 -149.0 -145.8 -157.2 -157.4
2-fluoropropane C3 H7 F -293.5 11 -316.8 -322.4 -317.8 -312.7 -322.9 -323.6
2-nitropropane C3 H7 NO2 -139.0±0.1 11 -149.0 -154.7 -144.3 -145.3 -145.4 -147.2

∆ f H0 (kJ/mol)
alanine C3 H7 NO2 -465.9 11 -429.2 -433.7 -425.5 -423.3 -434.0
prop-2-en-1-amine C3 H7 N 58.2 12 62.8 59.0 59.5 58.6 50.9 50.5
cyclopropanamine C3 H7 N 77.2±0.3 11 81.0 78.5 80.0 76.6 69.3 68.9
L-cysteine C3 H7 NO2 S -385.2 -384.1 -376.0 -374.4
propan-2-yl nitrate C3 H7 NO3 -191.0 11 -208.6 -211.2 -199.4 -197.9
N-methylacetamide C3 H7 NO -240.0 12 -237.1 -240.7 -235.2 -233.7
N-methylethanimine C3 H7 N 36.8 33.0 35.3 33.9 29.4 28.8
N,N-dimethylformamide C3 H7 NO -191.9±0.4 11 -190.7 -206.6 -199.8 -186.5 -191.6 -192.8

482
propan-2-imine C3 H7 N 3.5 -1.6 0.5 -0.8
(2R)-2-methylaziridine C3 H7 N 93.0 89.5 92.5 89.9 83.8 83.3
(2R)-2-amino-3-λ 1 -selanylpropanoic acid C3 H7 NO2 Se -356.0 -353.0 -337.7 -333.8
(2S)-2-amino-3-hydroxy-propanoic acid C3 H7 NO3 -592.4 -595.9 -584.8 -581.3
3-chloropropan-1-ol C3 H7 ClO -282.3 9 -285.4 -285.8 -279.2 -276.9 -290.6 -291.1
1-chloro-2-methoxyethane C3 H7 ClO -252.2 -251.9 -243.8 -241.4 -252.4 -253.1
(2S)-2-chloropropan-1-ol C3 H7 ClO -298.6 -299.5 -292.8 -289.6 -301.9
1-nitropropane C3 H7 NO2 -125.1±0.7 11 -132.8 -140.5 -130.4 -128.1 -130.7 -132.5
N,N-dimethylthioformamide C3 H7 NS 43.8 39.5 40.3 44.9
propanamide C3 H7 NO -259.0 11 -257.8 -264.3 -259.6 -260.3 -266.9
N-(phosphonomethyl)glycine C3 H7 NO5 P− -1393.2 -1369.7 -1371.0 -1374.5

∆ f H0 (kJ/mol)
3-chloropropane-1,2-diol C3 H7 ClO2 -447.1 9 -458.5 -458.0 -448.9 -445.0 -459.4
1-chloropropan-2-ol C3 H7 ClO -297.1 9 -306.0 -306.3 -300.2 -296.6 -309.5 -310.1
prop-2-ylium C3 H7 90.0±1.7 ? 93.7 94.5 89.3
propane-1,2,3-triol C3 H8 O3 -579.5±2.8 11 -596.5 -598.0 -588.5 -583.1 -598.1 -599.4
propane-1,3-diol C3 H8 O2 -408.3±0.6 11 -405.1 -409.3 -402.7 -399.7 -411.4 -412.4
propan-1-ol C3 H8 O -255.0±0.3 11 -255.9 -260.0 -256.6 -254.2 -264.1 -264.7
propane-2-thiol C3 H8 S -76.0±0.2 11 -80.1 -80.0 -79.1 -78.1 -87.8 -88.0
propan-2-ol C3 H8 O -272.5±0.3 11 -274.7 -279.0 -275.8 -272.7 -282.2

483
dimethoxymethane C3 H8 O2 -348.3±0.2 11 -363.8 -367.6 -356.6 -354.1 -360.2 -361.3
methoxyethane C3 H8 O -216.4±0.1 11 -223.2 -227.0 -221.6 -219.2 -226.7 -227.3
propane C3 H8 -104.4±0.4 11 -102.2 -107.1 -106.7 -104.1 -112.5 -112.6
2-methoxyethanol C3 H8 O2 -370.6 9 -370.1 -372.8 -364.3 -362.3 -371.0
propane-1-thiol C3 H8 S -67.6±0.2 11 -68.8 -67.6 -67.2 -66.5
propane-1,2-diol C3 H8 O2 -428.1±5.9 11 -433.8 -436.7 -430.8 -426.8
(2S)-propane-1,2-diol C3 H8 O2 -421.0 12 -433.8 -436.7 -430.8 -426.8
(2R)-propane-1,2-diol C3 H8 O2 -421.0 12 -433.8 -436.7 -430.8 -426.8
methylsulfanylethane C3 H8 S -59.5±0.1 11 -63.0 -62.1 -61.5 -61.8
N-(phosphonomethyl)glycine C3 H8 NO5 P -1227.2 -1217.8 -1217.6 -1206.4
methylselanylethane C3 H8 Se -265.1 -264.5 -257.0 -253.7

∆ f H0 (kJ/mol)
1,3-dimethylurea C3 H8 N2 O -225.6±0.4 12 -227.4 -236.4 -228.5 -221.9 -231.4
(2R)-1-aminopropan-2-ol C3 H9 NO -239.0 12 -241.1 -245.3 -240.0 -238.6 -249.4
chloro(trimethyl)silane C3 H9 ClSi -352.8 11 -357.9 -349.9 -355.3 -350.3 -366.9 -367.0
N-methylethanamine C3 H9 N -45.2 12 -43.4 -48.7 -44.7 -44.7 -52.9 -53.4
propan-1-amine C3 H9 N -70.2±0.2 11 -66.7 -72.2 -69.3 -68.4 -79.0
propan-2-amine C3 H9 N -83.7±0.1 11 -80.1 -85.7 -82.7 -82.1 -92.0
trimethylborane C3 H9 B -124.3 11 -112.9 -123.4 -125.6 -120.5
trimethyl phosphate C3 H9 O4 P -1080.0 12 -1066.6 -1050.7 -1055.2 -1049.2

484
trimethylphosphine C3 H9 P -103.0 -102.4 -100.5 -100.7 -110.5
N,N-dimethylmethanamine C3 H9 N -23.9±0.3 11 -25.8 -30.9 -25.7 -25.7 -32.2
(methoxy-methyl-phosphoryl)oxymethane C3 H9 O3 P -863.1 -843.7 -847.0 -848.6
isopropylphosphine C3 H9 P -64.7 -63.0 -59.8 -59.4 -69.5
trimethylarsine C3 H9 As -23.6 -318.6 -316.3
3-aminopropan-1-ol C3 H9 NO -221.0 12 -217.8 -222.2 -216.4 -227.7 -228.4
trimethylalumane C3 H9 Al -74.1 11 -61.6 -66.2 -69.7 -63.8 -74.9 -75.0
trimethylsilane C3 H10 Si -160.0±4.8 12 -153.3 -153.8 -156.7 -153.5
1-propaneammonium C3 H10 N+ 546.3 539.9 544.5 546.7 532.4
propane-1,3-diamine C3 H10 N2 -46.2±10.6 12 -29.9 -35.3 -30.3 -31.6 -43.6 -44.2
methyl-phosphonic-acid-bis-dimethylamide C3 H11 N2 OP -428.4 -414.0 -417.7 -418.9

∆ f H0 (kJ/mol)
1,1,2,3,4,4-hexachlorobuta-1,3-diene C4 Cl6 -30.9±2.4 12 -50.1 -27.8 -18.3 -13.0
1,1,2,3,4,4-hexafluorobuta-1,3-diene C4 F6 -942.0 9 -1000.9 -1005.4 -987.6 -971.1
(E)-1,1,1,2,3,4,4,4-octafluorobut-2-ene C4 F8 -1649.0±1.4 12 -1639.3 -1654.4 -1622.1 -1602.2
1,1,2,2,3,3,4,4-octafluorocyclobutane C4 F8 -1532.9±8.4 11 -1604.2 -1616.6 -1585.5 -1560.2
2,3,4,5-tetrachlorothiophene C4 Cl4 S 11.3 39.5
(Z)-but-2-enedinitrile C4 H2 N2 340.2 11 348.4 349.4 341.1 337.2 343.0 341.1
(E)-but-2-enedinitrile C4 H2 N2 344.7 345.5 337.1 333.6 339.5 337.6
furan-2,5-dione C4 H2 O3 -398.3 11 -410.5 -411.1 -406.8 -402.9 -407.6 -409.6

485
1,3-butadiyne C4 H2 450.0 12 468.9 473.1 461.0 459.2 458.5 457.3
1,4-dioxine C4 H4 O2 -87.9 -86.4 -85.2 -83.8 -92.1 -93.4
but-1-en-3-yne C4 H4 304.6 12 297.4 297.5 289.2 288.7 286.3 285.5
4-methylideneoxetan-2-one C4 H4 O2 -190.2±0.1 11 -195.8 -198.4 -195.9 -193.1 -196.8 -198.3
cyclobutane-1,3-dione C4 H4 O2 -186.4 -190.0 -184.6 -182.8 -189.0 -190.8
cyclobutane-1,2-dione C4 H4 O2 -171.9 -176.5 -171.1 -169.2 -174.7 -176.4
furan C4 H4 O -34.8±0.1 11 -34.4 -31.6 -33.4 -34.6
3-methylidenecyclopropene C4 H4 395.4 395.5 389.0 387.4 382.9 382.3
pyridazine C4 H4 N2 278.4±0.1 11 279.1 286.0 282.9 278.3 274.9 274.2
pyrimidine C4 H4 N2 195.7±0.1 11 187.1 191.1 187.9 185.3 182.7 181.6
butanedinitrile C4 H4 N2 209.7±0.1 11 219.1 217.8 213.1 210.3

∆ f H0 (kJ/mol)
thiophene C4 H4 S 115.1±0.3 11 112.5 123.9 115.0 110.6 104.8 104.5
1H-pyrimidine-2,4-dione C4 H4 N2 O2 -302.9 11 -305.6 -304.3 -300.7 -299.8 -308.3
2H-furan-5-one C4 H4 O2 -264.8 -264.9 -262.9 -260.6 -267.3
cyclobutadiene C4 H4 439.7 428.9 425.8 425.1
4-oxidopyrazin-1-ium 1-oxide C4 H4 N2 O2 170.3 177.1 184.7 182.8 185.6 183.3
pyrazine C4 H4 N2 196.1±0.1 11 202.4 209.7 206.7 203.7 201.0 200.3
oxolane-2,5-dione C4 H4 O3 -525.4±2.2 11 -534.9 -538.3 -530.7 -525.9 -533.6 -535.6
but-3-yn-2-one C4 H4 O 79.4 77.1 74.8 75.8 73.2 71.8

486
2-methylprop-2-enenitrile C4 H5 N 98.0 12 156.9 154.4 149.0 147.9 147.7 146.5
2-methyl-1,3-oxazole C4 H5 NO -67.7 -67.2 -65.1 -66.4 -71.7 -72.8
(2S)-2-aminosuccinate C4 H5 NO4− − -408.2
6-amino-1H-pyrimidin-2-one C4 H5 N3 O -69.4 -67.7 -66.4 -67.9 -74.3
isocyanocyclopropane C4 H5 N 288.3 286.4 286.0 281.0
1H-pyrrole C4 H5 N 108.3±0.1 11 111.6 116.6 112.4 108.2 101.0 100.5
ethyl 2,2,2-trichloroacetate C4 H5 Cl3 O2 -486.5 -483.1 -469.2 -458.7
cyclopropanecarbonitrile C4 H5 N 182.8 11 192.8 191.3 188.0 184.8 183.1 182.0

∆ f H0 (kJ/mol)
4-pyrimidinamine C4 H5 N3 152.7 156.6 153.7 151.1 146.8
pyrrolidine-2,5-dione C4 H5 NO2 -368.8±9.3 11 -374.9 -376.7 -371.7 -368.9 -377.5
(2E)-2-butenenitrile C4 H5 N 138.9±4.0 11 154.1 153.1 147.5 146.4 144.6 143.4
(2Z)-2-butenenitrile C4 H5 N 134.0 12 154.1 153.1 147.5 146.4 144.6 143.4
buta-1,2-diene C4 H6 162.3 11 168.0 166.6 160.6 161.7 156.8 156.4
buta-1,3-diene C4 H6 109.8±0.4 11 118.1 116.2 110.7 110.8 105.8 105.4
but-1-yne C4 H6 165.2 11 173.6 171.6 166.1 166.7 161.4 160.6
1-methylimidazole C4 H6 N2 123.7 126.3 127.6 122.1 118.6 117.8

487
2,3-dihydro-1,4-dioxin C4 H6 O2 -221.1 -222.3 -217.8 -214.7
2,3-dihydrofuran C4 H6 O -72.2 9 -76.1 -76.9 -76.6 -75.0 -84.1 -84.9
2,3-dihydrothiophene C4 H6 S 90.7 11 84.7 84.8 79.9 82.5 72.9 72.6
2,5-dihydrofuran C4 H6 O -108.8 12 -63.8 -62.5 -62.8 -63.0 -71.6 -72.4
2,5-dihydrothiophene C4 H6 S 87.0±0.1 11 84.4 90.9 85.0 82.3 72.7 72.3
2-methylprop-2-enal C4 H6 O -112.5±0.7 12 -91.8 -95.5 -94.6 -93.7 -98.4 -99.7
3,6-dihydrodioxine C4 H6 O2 -16.8 -13.9 -11.0 -11.4 -17.3 -18.7
1-methoxypropa-1,2-diene C4 H6 O 59.6
acetyl acetate C4 H6 O3 -574.0±1.8 11 -586.8 -592.9 -582.7 -577.6
cyclobutanone C4 H6 O -101.2 12 -91.1 -93.2 -90.6 -91.7 -97.7 -98.8
cyclobutene C4 H6 156.6±0.1 11 168.9 167.6 164.7 162.4 154.2 153.7

∆ f H0 (kJ/mol)
ethenoxyethene C4 H6 O -13.9±0.2 11 -10.5 -12.7 -13.7 -11.8 -18.5 -19.3
ethenylsulfanylethene C4 H6 S 167.1 173.5 167.0 159.1 158.2 157.8
2-methyl-2-propenoic acid C4 H6 O2 -364.9±4.4 12 -362.7 -365.5 -362.6 -359.7 -367.5 -368.8
methyl prop-2-enoate C4 H6 O2 -333.0 11 -309.9 -313.7 -309.2 -305.2 -311.0 -312.5
(E)-but-2-enal C4 H6 O -102.2±1.7 11 -97.1 -108.0 -107.4 -99.3 -104.6 -105.8
(E)-but-2-enoic acid C4 H6 O2 -368.2±10.1 12 -356.4 -367.0 -364.2 -353.8
(Z)-but-2-enoic acid C4 H6 O2 -354.5 12 -333.3 -336.4 -333.2 -330.8 -339.9 -341.4
ethenyl acetate C4 H6 O2 -315.0±0.7 11 -319.2 -323.1 -318.5 -314.6 -322.1

488
1-methylpyrazole C4 H6 N2 159.3 166.4 166.7 158.1
(4R)-4-methyl-1,3-dioxolan-2-one C4 H6 O3 -566.2 -570.8 -561.0 -555.6 -562.9
(4S)-4-methyl-1,3-dioxolan-2-one C4 H6 O3 -566.8 -571.0 -561.4 -556.2 -563.9
butane-2,3-dione C4 H6 O2 -332.9 -338.7 -332.2 -329.3 -335.9
oxolan-2-one C4 H6 O2 -370.7±7.2 11 -374.9 -378.8 -373.3 -369.2
2-methylprop-1-en-1-one C4 H6 O -124.0 12 -87.6 -91.3 -91.8 -88.6 -93.8 -94.9
4-methyloxetan-2-one C4 H6 O2 -332.3 -337.7 -331.7 -327.9 -333.8 -335.2
2-butyne C4 H6 145.7±0.2 11 150.7 151.0 144.3 147.8 139.8 139.1
5-methyl-1H-imidazole C4 H6 N2 95.8 99.0 98.8 93.9 88.9
3,4-dichlorobut-1-ene C4 H6 Cl2 -64.4 12 -63.2 -60.4 -56.8 -54.2 -66.5
1,3-dichlorobut-2-ene C4 H6 Cl2 -79.0 9 -77.4 -74.5 -85.8

∆ f H0 (kJ/mol)
(E)-1,4-dichlorobut-2-ene C4 H6 Cl2 -66.2 12 -62.0 -58.2 -55.0 -53.6 -67.9
2-isocyanopropane C4 H7 N 61.0 12 116.8 112.3 112.8 111.5 110.2 109.2
2-methylpropanenitrile C4 H7 N 23.8±0.5 11 33.2 28.9 26.9 27.2 23.9 22.8
(2S)-2-aminobutanedioic acid C4 H7 NO4 -795.4 -801.4 -788.0 -783.0
butanenitrile C4 H7 N 33.5±0.1 11 38.7 34.5 32.2 32.3
4-chlorobutanoic acid C4 H7 ClO2 -485.5 -487.9 -478.5 -474.9
3-chlorobutanoic acid C4 H7 ClO2 -501.2 -504.9 -495.0 -490.1
2-chlorobutanoic acid C4 H7 ClO2 -502.2 -505.2 -496.0 -490.5 -498.3

489
3-methoxypropanenitrile C4 H7 NO -79.0 12 -75.8 -78.9 -76.2 -76.2
pyrrolidin-2-one C4 H7 NO -197.6±0.6 12 -201.3 -203.6 -201.0 -198.9 -208.5 -209.6
3-methyl-1,3-oxazolidin-2-one C4 H7 NO2 -365.9 -368.8 -360.5 -357.4
ethyl chloroacetate C4 H7 ClO2 -462.0 -463.7 -454.2 -448.6
(NE)-N-ethylideneacetamide C4 H7 NO -129.6 -140.0 -135.1 -129.2 -135.0 -136.7
2,5-dihydro-1H-pyrrole C4 H7 N 120.4 120.1 118.5 115.8 106.9 106.3
2-pyrrolidinethione C4 H7 NS 36.4 40.0 37.7 37.6 30.2
(1E)-1-fluoro-1-butene C4 H7 F -182.9 -197.4 -196.1 -182.0 -192.7 -193.5
(1Z)-1-fluoro-1-butene C4 H7 F -190.0 -189.1 -200.0 -200.8
(1E)-1-chloro-1-butene C4 H7 Cl -24.4 12 -24.7 -34.1 -33.7
(1Z)-1-chloro-1-butene C4 H7 Cl -24.4 12 -33.0 -35.5 -35.5 -31.2 -42.3 -42.6

∆ f H0 (kJ/mol)
(1E)-1-bromo-1-butene C4 H7 Br 12.9 7.9 13.9 26.3
(1Z)-1-bromo-1-butene C4 H7 Br 4.7 7.2 11.9 18.2
2-ethyloxirane C4 H8 O -112.7±3.8 12 -117.8 -121.6 -117.8 -116.8 -123.9
1,3-dioxane C4 H8 O2 -340.1±2.5 11 -349.5 -351.3 -344.4 -340.6 -349.6
1,3-dithiane C4 H8 S2 -10.0 11 14.2 22.1 19.2 17.8 7.1
1,4-dichlorobutane C4 H8 Cl2 -180.5±2.5 11 -188.5 -186.9 -180.5 -177.9 -195.6
1,4-dioxane C4 H8 O2 -315.5±0.4 11 -299.8 -301.8 -295.3 -290.9 -299.2
1,4-oxathiane C4 H8 OS -145.1 -142.7 -140.5 -139.2

490
but-1-ene C4 H8 -0.3±0.3 11 6.0 1.6 -0.9 0.5 -7.1 -7.5
butan-2-one C4 H8 O -238.8±0.2 11 -238.7 -244.6 -241.0 -238.4 -247.3 -248.3
2-methylpropanoic acid C4 H8 O2 -481.1±4.3 12 -482.2 -488.2 -481.9 -477.7 -487.1 -488.4
3-methylthietane C4 H8 S 28.7 28.6 28.4 26.8 17.2
(2S)-2,4-diamino-4-oxo-butanoic acid C4 H8 N2 O3 -580.2 -587.3 -574.3 -571.4
1-chloro-2-(2-chloroethoxy)ethane C4 H8 Cl2 O -306.1 9 -313.7 -309.6 -300.1 -296.3
butanal C4 H8 O -206.0±1.1 11 -207.9 -213.6 -210.0 -207.8
butanoic acid C4 H8 O2 -475.1±1.3 11 -477.2 -482.4 -476.8 -472.7 -483.7 -485.0
(Z)-but-2-en-1-ol C4 H8 O -150.2 -152.9 -152.8 -151.3
(Z)-but-2-ene C4 H8 -7.3±0.2 11 -0.1 -3.1 -6.3 -5.1 -13.6 -13.9
ethyl acetate C4 H8 O2 -444.2±0.5 11 -452.2 -458.9 -452.0 -445.8 -454.4 -455.8

∆ f H0 (kJ/mol)
ethoxyethene C4 H8 O -140.8±0.1 11 -136.2 -139.7 -138.2 -133.1 -141.1 -141.8
2-methylpropanal C4 H8 O -215.8±0.1 11 -214.2 -220.4 -216.4 -214.2 -221.5 -222.6
methylcyclopropane C4 H8 25.0 12 30.4 26.5 25.5 24.9 16.9 16.7
2-methylprop-1-ene C4 H8 -17.0±0.2 11 -11.1 -15.4 -17.7 -16.9 -24.6
propyl formate C4 H8 O2 -407.6 12 -419.4 -425.6 -417.9 -413.9
tetrahydrothiophene 1,1-dioxide C4 H8 O2 S -381.4±12.2 12 -353.3 -335.8 -346.9 -350.8
oxolane C4 H8 O -184.1±0.1 11 -184.5 -187.0 -184.2 -181.8
(E)-but-2-ene-1,4-diol C4 H8 O2 -299.5±1.8 12 -301.9 -298.3 -297.6

491
(Z)-but-2-ene-1,4-diol C4 H8 O2 -295.6±0.8 12 -293.2 -300.2 -296.9 -290.3
(E)-but-2-en-1-ol C4 H8 O -157.8 -161.0 -160.7 -159.2
methyl propanoate C4 H8 O2 -427.5 12 -439.7 -445.5 -438.2 -433.2
3-aminobutyronitrile C4 H8 N2 58.4 54.0 53.5 52.1
thiolane C4 H8 S -34.0±0.3 11 -33.5 -31.2 -33.3 -33.9 -44.8 -45.1
thiolane 1-oxide C4 H8 OS -140.7 -135.9 -139.0 -138.0
2-methoxy-1,3-dioxolane C4 H8 O3 -510.8 -512.2 -499.9 -496.2
cyclobutanol C4 H8 O -194.0 12 -143.1 -146.7 -144.7 -143.4 -154.1
but-3-en-2-ol C4 H8 O -159.7 -163.5 -163.1 -161.1 -169.5
cyclobutane C4 H8 28.3±0.4 11 33.0 28.3 27.7 28.3 18.2
(E)-2-butene C4 H8 -11.1±0.2 11 -5.3 -8.9 -11.8 -10.6 -18.6 -18.9

∆ f H0 (kJ/mol)
2,2-dimethyloxirane C4 H8 O -130.8 9 -140.2 -144.4 -140.6 -139.3 -145.3 -146.2
2-methyl-1,3-dioxolane C4 H8 O2 -351.0±1.4 11 -358.6 -359.8 -352.9 -359.0
1-bromobutane C4 H9 Br -108.0±1.4 11 -128.3 -120.7 -111.4 -106.3
1-chloro-2-methylpropane C4 H9 Cl -160.8±1.3 11 -165.9 -168.4 -165.0 -161.7 -175.0 -175.2
1-chlorobutane C4 H9 Cl -152.8±3.7 11 -156.5 -158.8 -155.6 -152.7 -167.0 -167.2
2-bromo-2-methylpropane C4 H9 Br -133.1±1.0 11 -152.0 -149.4 -141.3 -135.7
2-bromobutane C4 H9 Br -125.2±7.9 11 -139.4 -134.1 -126.3 -120.4
2-chloro-2-methylpropane C4 H9 Cl -183.9±1.5 11 -188.5 -192.7 -188.7 -184.5

492
(2R)-2-chlorobutane C4 H9 Cl -162.1±1.4 11 -175.5 -172.1
morpholine C4 H9 NO -149.8±8.7 12 -149.3 -151.8 -146.2 -145.9 -154.9
N-methylpropanamide C4 H9 NO -248.7 -255.9 -250.6 -245.8 -256.6
pyrrolidine C4 H9 N -3.5±0.1 11 0.3 -2.5 -1.2 -1.9
(2S,3R)-2-amino-3-hydroxybutanoic acid C4 H9 NO3 -629.7 -634.8 -624.4 -619.4
N-ethylacetamide C4 H9 NO -254.8 -260.7 -255.2 -252.5
3-chlorobutan-1-ol C4 H9 ClO -318.6 -321.5 -314.5 -310.9 -325.2
2-chlorobutan-1-ol C4 H9 ClO -318.6 -321.0 -314.6 -310.0
1-chloro-2-ethoxyethane C4 H9 ClO -301.3 11 -286.0 -286.2 -279.4 -275.7 -289.2 -290.0
1-bromo-2-methylpropane C4 H9 Br -134.0 12 -136.9 -129.5 -120.6 -115.2
(2S)-2-bromobutane C4 H9 Br -135.4 -131.0 -123.2 -117.2

∆ f H0 (kJ/mol)
(2R)-2-bromobutane C4 H9 Br -139.4 -134.1 -126.3 -120.4
butanamide C4 H9 NO -282.0 11 -277.2 -282.5 -278.2 -275.7
2-methyl-2-nitropropane C4 H9 NO2 -176.1±1.4 11 -184.8 -192.1 -181.6 -181.4 -181.7
N,N-dimethylacetamide C4 H9 NO -226.0±1.7 11 -232.9 -239.4 -233.5 -228.7 -237.3
2-fluoro-2-methylpropane C4 H9 F -330.8 12 -359.3 -366.8 -362.6 -356.1 -366.7 -367.4
1,2-dimethoxyethane C4 H10 O2 -346.0 12 -356.7 -360.6 -350.8 -347.5 -356.4
butane-1,4-diol C4 H10 O2 -427.8±1.0 11 -429.0 -433.6 -427.5 -424.9 -438.3
butane-1-thiol C4 H10 S -87.9±0.1 11 -89.0 -89.1 -88.9 -87.9 -100.9 -101.1

493
butan-1-ol C4 H10 O -274.9±0.3 11 -275.3 -280.7 -277.5 -274.8 -286.8
2-methylpropan-1-ol C4 H10 O -283.3±0.4 11 -284.2 -290.0 -286.7 -283.3 -294.7
2-methylpropane-2-thiol C4 H10 S -109.4±0.2 11 -114.3 -115.8 -115.4 -113.8 -122.6
(3R)-butane-1,3-diol C4 H10 O2 -454.1 12 -444.9 -450.1 -444.4 -440.2
(3S)-butane-1,3-diol C4 H10 O2 -454.1 12 -444.9 -450.1 -444.4 -440.2
butane C4 H10 -126.0±0.6 11 -122.1 -128.3 -128.2 -125.2 -136.0
(2-hydroxyethoxy)ethan-2-ol C4 H10 O3 -558.8±17.5 12 -552.3 -554.9 -545.1 -541.2
ethylsulfanylethane C4 H10 S -83.4±0.2 11 -84.9 -84.9 -85.3 -84.3 -96.2
2-methylpropane C4 H10 -134.6±0.4 11 -130.2 -136.8 -136.3
2-methoxypropane C4 H10 O -252.0 11 -255.8 -261.2 -256.2 -252.7
pyrrolidin-1-ium C4 H10 N+ 582.2 576.2 580.0 581.4

∆ f H0 (kJ/mol)
2-ethoxyethanol C4 H10 O2 -400.0 12 -404.2 -408.1 -400.9 -396.9
1-methoxypropane C4 H10 O -238.1±0.2 11 -242.0 -247.0 -242.1 -238.9 -248.7 -249.4
2-(2-hydroxyethylsulfanyl)ethanol C4 H10 O2 S -384.0 9 -385.9 -384.1 -378.7 -377.9
trimethoxymethane C4 H10 O3 -552.5 -556.9 -542.7 -537.5
butane-1,4-dithiol C4 H10 S2 -50.6 11 -54.8 -48.9 -48.6 -49.6
1-[chloro(ethoxy)phosphoryl]oxyethane C4 H10 ClO3 P -987.7 -964.1 -968.8 -967.5
diethyl sulfate C4 H10 O4 S -755.8±0.8 11 -758.9 -732.9 -741.9 -749.9
(2S)-butane-2-thiol C4 H10 S -96.7±0.2 11 -100.3 -100.9 -100.9 -99.0

494
ethyldisulfanylethane C4 H10 S2 -75.8±2.4 11 -54.5 -73.2 -75.0 -50.7 -64.2 -64.5
diethyl sulfite C4 H10 O3 S -551.9±0.3 11 -539.4 -527.1 -527.7 -532.3
butane-2,3-diol C4 H10 O2 -473.9±13.5 11 -463.0 -467.6 -462.2 -457.6
(2R,3R)-butane-2,3-diol C4 H10 O2 -454.1 12 -458.3 -463.0 -457.4 -453.3
(2S,3S)-butane-2,3-diol C4 H10 O2 -454.1 12 -458.3 -463.0 -457.4 -453.3 -464.8
(2R,3S)-butane-2,3-diol C4 H10 O2 -477.0 12 -465.2 -469.9 -464.6 -460.0 -471.7
(2R)-butan-2-ol C4 H10 O -290.7 12 -294.6 -299.7 -296.9 -293.4 -304.9 -305.5
(2S)-butan-2-ol C4 H10 O -290.7 12 -291.3 -297.4 -294.4 -290.4
butane-1,2-diol C4 H10 O2 -445.4±0.6 12 -438.6 -443.3 -437.3 -433.7
(2S)-butane-1,2-diol C4 H10 O2 -450.4 -455.0 -449.5 -444.7
(2R)-butane-1,2-diol C4 H10 O2 -446.1 -450.1 -444.6 -439.7

∆ f H0 (kJ/mol)
ethoxyethane C4 H10 O -251.8±0.7 11 -256.4 -260.6 -256.6 -253.0 -263.0 -263.7
2-methylpropan-2-ol C4 H10 O -312.4±0.1 11 -314.3 -320.2 -317.4 -313.4
2-hydroperoxy-2-methylpropane C4 H10 O2 -244.1±1.6 11 -244.4 -250.0 -244.5 -237.8 -245.1 -246.2
1,1-dimethoxyethane C4 H10 O2 -389.7 11 -398.1 -402.6 -393.1 -388.9
2-methylpropane-1-thiol C4 H10 S -97.0±0.2 11 -97.1 -96.8 -107.1
2-methylsulfanylpropane C4 H10 S -89.8±0.6 11 -92.9 -94.2 -93.5 -92.7 -103.3 -103.6
2-(2-hydroxyethylamino)ethanol C4 H11 NO2 -400.8±6.6 11 -374.9 -378.6 -369.7 -369.3
N-ethylethanamine C4 H11 N -71.8±0.4 11 -71.0 -77.1 -74.0 -73.4

495
2-methylpropan-1-amine C4 H11 N -98.7±0.1 11 -92.2 -99.1 -96.3 -95.5
butan-1-amine C4 H11 N -92.0±0.1 11 -86.2 -93.0 -90.4 -89.2 -101.8 -102.2
(2S)-butan-2-amine C4 H11 N -104.4±0.3 11 -101.2 -107.5 -105.2 -104.2
2-methylpropan-2-amine C4 H11 N -120.5±0.6 11 -117.7 -124.8 -122.1 -121.3
2-aminobutan-1-ol C4 H11 NO -202.0 12 -257.2 -262.8 -257.4 -256.3
diethyl hydrogen phosphate C4 H11 O4 P -1160.3 -1136.8 -1144.2 -1144.5
tert-butylphosphine C4 H11 P -96.1 -95.8 -93.2 -92.4 -101.5
tert-butylarsine C4 H11 As -316.7 -314.0 -316.4 -315.0
diethylarsine C4 H11 As -308.3 -304.4 -307.7 -305.3
diethylphosphine C4 H11 P -89.0 -88.5 -87.3 -85.8 -98.4
2-(dimethylamino)ethanol C4 H11 NO -202.5±0.9 11 -198.4 -204.4 -196.9 -195.7

∆ f H0 (kJ/mol)
tetramethylammonium C4 H12 N+ 529.1 518.4 526.5 529.5
tetramethylphosphonium C4 H12 P+ 387.0 385.8 387.7 389.5
tetramethoxysilane C4 H12 O4 Si -1149.0 9 -1204.6 -1215.6 -1208.1
tetramethylalumanuide C4 H12 Al− -254.0 -260.3 -267.8
tetramethylborate C4 H12 B− -267.6 -277.5 -281.0 -277.9
N-[dimethylamino(fluoro)phosphoryl]-N- C4 H12 FN2 OP -729.8 -710.5 -716.4 -717.9
methylmethanamine
tetramethylsilane C4 H12 Si -237.1±3.4 11 -216.3 -217.4 -224.2 -219.3

496
N-methyl-1-propanaminium C4 H12 N+ 522.7 513.6 519.4 521.9
2-(2-aminoethylamino)ethanol C4 H12 N2 O -191.0 12 -183.7 -189.1 -180.9 -182.2
N-(2-aminoethyl)ethane-1,2-diamine C4 H13 N3 -5.9±0.1 12 4.9 -1.8 5.9 2.8
2,3,4,5,6-pentafluoropyridine C5 F5 N -812.8 -812.2 -800.9 -784.5
1,2,3,4,5,5-hexachlorocyclopenta-1,3-diene C5 Cl6 -102.0 12 -44.4 -24.7 -14.8 -11.1
2,6-difluoropyridine C5 H3 F2 N -299.6 -295.8 -296.7 -291.3 -302.2 -303.6
penta-1,3-diyne C5 H4 422.7 427.1 413.8 413.1 409.5
2,4-cyclopentadien-1-one C5 H4 O 60.5 61.1 56.0 55.8 49.4 48.2
3-fluoropyridine C5 H4 FN -54.6 -48.4 -52.8 -50.1 -58.5

∆ f H0 (kJ/mol)
4-chloropyridine C5 H4 ClN 103.0 112.3 106.9 106.7 99.6
pyran-4-one C5 H4 O2 -165.8 -164.6 -166.6 -162.7 -170.0 -171.5
pyran-4-thione C5 H4 OS 55.6 62.5 55.8 57.6 53.7
thiopyran-4-thione C5 H4 S2 228.2 242.5 230.4 227.8 225.9
furan-2-carbaldehyde C5 H4 O2 -151.0 11 -160.4 -158.0 -158.0 -157.0
2-fluoropyridine C5 H4 FN -81.0 -76.0 -80.6 -78.5 -86.9

497
cyclopent-4-ene-1,3-dione C5 H4 O2 -196.2 -197.2 -197.4 -194.6 -201.5
3-methylfuran-2,5-dione C5 H4 O3 -447.2 11 -459.4 -460.8 -457.4 -452.5 -458.2
7H-purin-6-amine C5 H5 N5 205.7 11 222.0 233.0 228.5 223.9
2-amino-3,7-dihydropurin-6-one C5 H5 N5 O 14.2 19.8 20.3 20.0
pyridine C5 H5 N 140.4±0.1 11 142.2 148.4 140.2 138.9 133.1 132.5
1,2,3-pentatriene C5 H6 297.5 297.6 287.5 289.4 285.0 284.7
cyclopenta-1,3-diene C5 H6 133.1±2.0 11 143.1 145.5 136.7 135.2 125.9 125.5
1-penten-3-yne C5 H6 249.0 12 257.1 257.4 247.5 248.1
2-methylbut-1-en-3-yne C5 H6 260.0 12 268.6 259.4 250.7 258.4

∆ f H0 (kJ/mol)
2-methylfuran C5 H6 O -66.3 12 -77.6 -75.3 -78.5 -78.2 -86.4 -87.2
2-methylthiophene C5 H6 S 83.8±0.5 11 80.6 89.8 81.0 77.3 70.9 70.7
3-methylfuran C5 H6 O -67.2 12 -66.3 -64.5 -67.2 -67.6 -75.4 -76.2
3-methylthiophene C5 H6 S 82.8±0.5 11 80.4 89.8 80.9 76.9 70.8 70.5
4H-pyran C5 H6 O -6.7 -5.0 -10.1 -8.2 -18.0 -18.9
(Z)-pent-3-en-1-yne C5 H6 259.3 12 264.8 259.9 255.3 255.1 250.2 249.4

498
5-methyl-3H-furan-2-one C5 H6 O2 -305.1 -306.4 -305.7 -301.9 -310.1
furan-2-ylmethanol C5 H6 O2 -214.2±4.1 11 -205.0 -218.4 -218.3 -201.5 -211.5 -212.7
pyridinium C5 H6 N+ 745.3 749.3 742.9 742.4 732.7 731.9
5-methyl-1H-pyrimidine-2,4-dione C5 H6 N2 O2 -328.7 11 -339.8 -344.9 -342.3 -334.4
(E)-pent-3-en-1-yne C5 H6 259.3 12 269.5 261.2 260.0 259.7 255.0 254.1
furan-2-ylmethanethiol C5 H6 OS -41.1 -33.2 -36.3 -37.0
ethyl prop-2-ynoate C5 H6 O2 -121.8 -125.8 -125.5 -120.8
cyclopent-3-en-1-one C5 H6 O -89.8 -90.5 -93.5 -91.8 -101.5 -102.7
cyclopent-2-en-1-one C5 H6 O -89.8 -90.5 -93.5 -91.8 -101.5 -102.7
1-penten-4-yne C5 H6 269.0 12 283.8 283.4 274.2 273.9
3-methylbut-2-enenitrile C5 H7 N 113.9 111.9 105.9 105.1 101.7 100.5

∆ f H0 (kJ/mol)
cyclobutanecarbonitrile C5 H7 N 147.4 11 162.7 158.9 155.5 154.2
1-methylpyrrole C5 H7 N 103.1 11 103.2 106.8 102.8 99.3 92.7 92.1
ethyl 2-cyanoacetate C5 H7 NO2 -316.1 12 -288.6 -292.6 -289.1 -285.6 -290.0 -292.2
pent-1-yne C5 H8 144.4 12 153.0 149.8 144.0 144.9
2-methylbuta-1,3-diene C5 H8 75.6±0.2 11 84.1 81.4 75.2 75.8 68.8 68.4
3,3-dimethylcyclopropene C5 H8 226.8 222.8 219.8 218.8 212.1 211.6
3,4-dihydro-2H-pyran C5 H8 O -116.7 -118.7 -119.9 -117.0 -127.1
3,6-dihydro-2H-pyran C5 H8 O -99.5 -100.1 -101.2 -99.6

499
cyclopentanone C5 H8 O -192.6±1.0 11 -192.6 -196.8 -196.5 -193.1 -204.0
cyclopentene C5 H8 33.4±1.0 11 43.2 42.1 36.4 37.2 25.8 25.4
ethyl prop-2-enoate C5 H8 O2 -348.2±6.7 11 -340.3 -344.7 -341.5 -336.0
methyl 2-methylprop-2-enoate C5 H8 O2 -353.7±8.9 12 -344.7 -349.0 -345.3 -340.7 -347.9
oxan-4-one C5 H8 O2 -313.5 -318.0 -312.4 -308.4
(3E)-penta-1,3-diene C5 H8 75.9±0.2 11 86.5 84.1 77.8 78.2 70.8 70.4
(3Z)-penta-1,3-diene C5 H8 82.3±0.8 11 92.1 90.0 83.5 83.9 76.3 75.9
1,5-dimethylpyrazole C5 H8 N2 126.8 124.5 129.9 125.2 120.5
penta-1,4-diene C5 H8 105.9±0.4 11 126.3 104.9 99.2 117.4 110.2 109.7
pyrrolidine-1-carbonitrile C5 H8 N2 150.7 148.9 146.2
morpholine-4-carbonitrile C5 H8 N2 O -2.1 -3.5 -1.0 -2.2

∆ f H0 (kJ/mol)
pentane-2,4-dione C5 H8 O2 -383.0±3.6 11 -368.7 -377.0 -369.7 -366.7 -374.1
1-cyclopropylethanone C5 H8 O -116.9 -121.7 -119.9 -119.8 -127.8
spiropentane C5 H8 185.3±0.1 11 191.2 189.7 185.8 183.4
3-methyl-1,2-butadiene C5 H8 129.1 12 135.5 132.9 126.6 127.9 121.6
2,3-pentadiene C5 H8 133.1 11 141.4 139.2 132.6 134.2 127.1
1,2-pentadiene C5 H8 140.7 11 148.4 145.7 139.3 141.1 134.1
pent-2-yne C5 H8 120.7 12 135.5 134.2 127.2 128.8 121.2 120.5
3-methyl-1-butyne C5 H8 136.4 12 147.6 143.7 138.2 139.4 133.0

500
penta-1,3-diene C5 H8 86.5 84.1 77.8 78.2 70.8
3-methylbut-3-en-2-one C5 H8 O -180.0 12 -147.8 -152.2 -152.4 -157.8 -158.9
1,2,3,6-tetrahydropyridine C5 H9 N 81.3 79.3 76.9 75.8 65.8
1,3-dimethylimidazol-1-ium C5 H9 N2 664.7 662.8 665.5 664.0 656.7
2,2-dimethylpropanenitrile C5 H9 N -2.4±0.1 11 0.7 -4.7 -7.3 -6.2
2-aminopentanedioic acid C5 H9 NO4 -824.0 12 -822.4 -828.4 -815.5 -810.6
4-methyl-2,6,7-trioxa-1λ 5 - C5 H9 O4 P -1021.7 -998.5 -1004.8 -1005.1
pentanenitrile C5 H9 N 11.0±0.7 11 18.5 13.2 10.6 11.0
(2S)-pyrrolidine-2-carboxylic acid C5 H9 NO2 -366.2 11 -391.0 -395.5 -388.9 -387.0
2-chloropentanoic acid C5 H9 ClO2 -516.9 -521.5 -512.7 -506.3

∆ f H0 (kJ/mol)
4-methyl-2,6,7-trioxa-1- C5 H9 O3 P -693.4 -680.4 -679.9 -682.5
4-methyl-1-thioxo-2,6,7-trioxa-1- C5 H9 O3 PS -766.7 -739.1 -745.8 -747.7
methyl 2-chlorobutanoate C5 H9 ClO2 -486.4 -491.3 -481.0 -473.8

501
N-acetyl-N-methyl-acetamide C5 H9 NO2 -373.4 -378.8 -370.6 -366.8
1-methyl-2-pyrrolidinone C5 H9 NO -203.1±10.9 12 -215.8 -218.4 -215.7 -213.0
2-isocyano-2-methylpropane C5 H9 N 40.0 12 79.8 73.6 73.5 72.8 71.9 71.0
1-methyl-2-pyrrolidinethione C5 H9 NS -195.5 9 18.9 22.3 19.9 20.3
(5R)-5-methyl-2-pyrrolidinethione C5 H9 NS 1.5 2.8 0.3 1.1
(1E)-1-fluoro-1-pentene C5 H9 F -225.4 12 -203.6 -219.4 -218.4 -203.9 -216.8 -217.6
(1Z)-1-fluoro-1-pentene C5 H9 F -225.4 12 -210.6 -220.8 -220.0 -210.9 -223.9 -224.7
(1E)-1-chloro-1-pentene C5 H9 Cl -45.5 -56.1 -56.0 -58.2 -58.6
(1Z)-1-chloro-1-pentene C5 H9 Cl -57.9 -58.1 -53.0
(1E)-1-bromo-1-pentene C5 H9 Br -14.2 -8.5 4.4

∆ f H0 (kJ/mol)
(1Z)-1-bromo-1-pentene C5 H9 Br -15.8 -15.5 -11.0 -3.7
1,1-dimethylcyclopropane C5 H10 -8.2 11 -4.2 -9.1 -10.8 -10.8 -19.3
pent-1-ene C5 H10 -21.3±0.3 11 -13.0 -18.1 -21.5 -19.5 -29.7
2,2-dimethylpropanal C5 H10 O -249.6 12 -247.3 -255.2 -251.5 -248.6
pentan-2-one C5 H10 O -259.1±0.2 11 -258.0 -265.1 -261.9 -258.7 -269.7
3-methylbut-1-ene C5 H10 -27.6±0.1 11 -21.5 -27.7 -30.2 -28.5 -36.9 -37.3
3-methylbutanoic acid C5 H10 O2 -509.2±5.9 11 -505.6 -512.7 -507.1 -502.3
pentan-3-one C5 H10 O -257.9±0.1 11 -262.5 -266.5 -263.8 -260.2 -271.4

502
butyl formate C5 H10 O2 -427.1 12 -439.1 -446.5 -439.2 -434.8
cyclopentane C5 H10 -76.8±0.3 11 -71.2 -72.8 -75.5 -75.4
ethyl (2S)-2-hydroxypropanoate C5 H10 O3 -635.0 12 -633.0 -638.2 -629.7 -622.0
ethyl propanoate C5 H10 O2 -463.5±0.1 11 -472.1 -478.5 -472.5 -466.1
(2S)-2,5-diamino-5-oxo-pentanoic acid C5 H10 N2 O3 -627.0 -632.5 -621.3 -618.1
2-methylpropyl formate C5 H10 O2 -436.3 12 -429.8 -438.8 -430.8 -425.8
tert-butyl formate C5 H10 O2 -465.1 12 -467.4 -475.9 -468.6 -462.9
pentanoic acid C5 H10 O2 -493.4±3.1 11 -497.3 -503.8 -498.5 -494.1
propyl acetate C5 H10 O2 -464.8 12 -471.2 -479.2 -472.8 -465.9
[(2S)-oxolan-2-yl]methanol C5 H10 O2 -369.2±0.1 11 -384.9 -387.8 -383.0 -378.5
oxane C5 H10 O -222.8±1.0 11 -224.1 -227.7 -225.8 -222.2

∆ f H0 (kJ/mol)
methyl butanoate C5 H10 O2 -450.7 12 -459.3 -466.2 -459.4 -453.9
(Z)-pent-2-ene C5 H10 -26.7±0.8 11 -18.7 -23.3 -26.6 -24.8
(E)-pent-2-ene C5 H10 -31.4±0.5 11 -24.2 -29.2 -32.3 -30.6
cyclopentanol C5 H10 O -242.6±0.1 11 -237.8 -241.3 -241.3 -237.9
2-methyltetrahydrofuran C5 H10 O -218.1 12 -224.8 -228.7 -226.7 -223.1
3-methylbutan-2-one C5 H10 O -262.6 11 -261.5 -269.6 -265.8 -262.4
diethylcyanamide C5 H10 N2 131.5 78.4 77.9 128.3
1,3-dimethylimidazolidin-2-one C5 H10 N2 O -203.1 -206.2 -200.2 -198.1

503
thiane C5 H10 S -63.5±0.2 11 -63.3 -63.2 -65.2 -64.8 -77.1 -77.4
diethyl carbonate C5 H10 O3 -638.7±0.7 11 -651.9 -658.3 -648.7 -640.9
2-methoxyethyl acetate C5 H10 O3 -554.1 -560.5 -548.7 -543.6
(1R,2S)-1,2-dimethylcyclopropane C5 H10 0.7 12 7.1 2.5 0.8 1.0 -8.8
(1R,2R)-1,2-dimethylcyclopropane C5 H10 -3.2 12 1.7 -3.2 -4.8 -4.8 -14.1
ethylcyclopropane C5 H10 3.2 12 9.5 4.2 2.9 2.8 -7.0
1-methylcyclobutane C5 H10 -6.8 12 4.7 -2.2 -2.9 -1.4
2-methylbut-1-ene C5 H10 -35.1±0.2 11 -27.9 -33.7 -36.2 -34.8
2-methylbut-2-ene C5 H10 -41.4±0.6 11 -34.5 -38.6 -41.9 -40.7 -50.6
selenane C5 H10 Se -30.2 -28.0 -23.9 -20.4

∆ f H0 (kJ/mol)
2S,3S,4S,5R)-5-(hydroxymethyl)oxolane- C5 H10 O5 -910.4 -897.6
2,3,4-triol
3-methylthiolane 1,1-dioxide C5 H10 O2 S -420.0 12 -384.6 -368.9 -380.0 -383.5
2-methylbutanal C5 H10 O -235.2 12 -229.3 -237.8 -233.6 -231.1
2-methylthiolane C5 H10 S -64.0±0.2 12 -64.4 -66.6 -66.1
1-bromopentane C5 H11 Br -129.0±0.2 11 -148.5 -142.2 -133.2 -127.9
1-chloro-3-methylbutane C5 H11 Cl -180.0±0.4 11 -184.8 -189.2 -185.9 -182.0
1-chloropentane C5 H11 Cl -174.9±0.1 11 -176.8 -180.4 -177.4 -174.2

504
(2S)-2-amino-4-methylsulfanylbutanoic acid C5 H11 NO2 S -413.5 11 -426.7 -428.3 -420.3 -419.4
1-methylpyrrolidine C5 H11 N -8.1 12 -13.7 -17.8 -16.0 -15.9
piperidine C5 H11 N -48.0±1.0 11 -43.6 -48.1 -47.8 -47.5
(2S)-2-amino-4-methylselanyl-butanoic acid C5 H11 NO2 Se -395.2 -395.5 -381.0 -376.8
trimethyl glycine C5 H11 NO2 -279.8 -335.7 -322.3 -273.7
valine C5 H11 NO2 -455.1 11 -469.3 -476.8 -469.2 -465.1
1-fluoro-2-methylbutane C5 H11 F -347.9 12 -341.4 -349.4 -345.2 -339.6
1-bromo-3-methylbutane C5 H11 Br -125.5 12 -155.1 -148.5 -139.1 -133.8
(2S)-1-bromo-2-methylbutane C5 H11 Br -127.5 12 -153.5 -148.0 -139.5 -133.6
(2R)-1-bromo-2-methylbutane C5 H11 Br -125.5 12 -153.5 -148.0 -139.5 -133.6
1-bromo-2,2-dimethylpropane C5 H11 Br -128.9 12 -169.4 -163.9 -156.3 -150.2

∆ f H0 (kJ/mol)
2-bromo-3-methylbutane C5 H11 Br -130.8 12 -161.3 -159.0 -151.2 -145.1
3-bromopentane C5 H11 Br -125.5 12 -158.8 -156.0 -149.3 -142.8
2-bromopentane C5 H11 Br -125.5 12 -144.4 -142.7 -135.5 -128.6
2-fluoro-2-methylbutane C5 H11 F -351.4 12 -377.0 -385.8 -381.9 -374.6
1-fluoropentane C5 H11 F -325.1 12 -334.2 -342.1 -338.2 -333.0
N,N-diethylformamide C5 H11 NO -284.0 12 -251.3 -256.8 -251.8 -248.7
N,N-dimethylpropanamide C5 H11 NO -253.9 -258.3 -253.2 -250.2
N-tert-butylformamide C5 H11 NO -284.0 12 -276.3 -283.2 -277.8 -275.8

505
phosphinane C5 H11 P -62.0 -61.0 -61.7 -60.9
pentane-1,5-diol C5 H12 O2 -449.6±1.0 11 -445.1 -451.8 -446.1 -441.9
pentan-1-ol C5 H12 O -296.8±2.9 11 -292.9 -304.5 -296.7 -293.7
2-methylbutan-1-ol C5 H12 O -301.9±0.4 11 -302.1 -309.1 -306.1 -302.7
pentan-3-ol C5 H12 O -315.8±1.2 11 -314.7 -321.0 -318.6 -314.7
2-(2-methoxyethoxy)ethanol C5 H12 O3 -530.0 12 -538.0 -541.4 -530.2 -525.5
2-methylbutane C5 H12 -153.7±0.1 11 -144.3 -152.5 -152.3 -149.0
pentane C5 H12 -146.8±0.1 11 -142.0 -149.4 -149.6 -146.4 -159.1 -159.3
1,1,3,3-tetramethylurea C5 H12 N2 O -205.6 12 -216.4 -222.2 -213.9 -210.6
1-ethoxypropane C5 H12 O -272.1±0.1 11 -275.3 -280.7 -277.2 -272.9

∆ f H0 (kJ/mol)
neopentane C5 H12 -168.0±0.1 11 -163.9 -171.7 -171.6 -168.5
1-methoxybutane C5 H12 O -258.1 11 -261.5 -267.8 -263.1 -259.7
1,1,1-trimethoxyethane C5 H12 O3 -591.1 -597.1 -584.1 -576.7
2-methoxy-2-methylpropane C5 H12 O -283.3±0.4 11 -288.3 -295.5 -291.1 -286.5
3-methylbutane-1-thiol C5 H12 S -114.8±0.2 11 -115.2 -117.2 -116.9 -115.6
1-ethoxy-2-methoxyethane C5 H12 O2 -390.2 -394.5 -386.2 -381.6
(2R)-pentan-2-ol C5 H12 O -312.1 12 -312.2 -319.0 -316.6 -312.4

506
(2S)-pentan-2-ol C5 H12 O -312.1 12 -310.8 -317.8 -315.2 -311.0
ethoxymethoxyethane C5 H12 O2 -414.8±0.1 11 -429.8 -435.7 -426.8 -421.9
2,2-dimethylpropan-1-ol C5 H12 O -310.6±12.0 12 -318.5 -325.1 -322.4 -318.7
2-propoxyethanol C5 H12 O2 -421.0 12 -423.6 -428.2 -421.7 -417.3
1-methylsulfanylbutane C5 H12 S -102.1±0.3 11 -103.5 -105.4 -105.1 -104.6
2-methoxybutane C5 H12 O -272.7±2.3 12 -282.8 -278.4 -274.3
2,2-dimethylpropane-1,3-diol C5 H12 O2 -475.6 9 -471.1 -477.1 -471.5 -466.5
pentane-2,4-diol C5 H12 O2 -474.1±7.1 12 -481.4 -487.9 -483.0 -477.7
pentane-2-thiol C5 H12 S -115.1±3.0 12 -122.5 -122.7 -133.7 -133.8
N-ethylpropan-1-amine C5 H13 N -92.5 12 -118.7 -126.8 -124.5 -123.2

∆ f H0 (kJ/mol)
1-[ethoxy(methyl)phosphoryl]oxyethane C5 H13 O3 P -932.3 -914.6 -920.2 -919.0
1,1,3,3-tetramethylguanidine C5 H13 N3 94.2 32.9 98.8 96.8
N-ethyl-N-methylethanamine C5 H13 N -74.5±2.9 12 -78.4 -74.9 -73.3
2-[2-hydroxyethyl(methyl)amino]ethanol C5 H13 NO2 -380.0±0.1 12 -376.6 -367.2 -365.5
pentan-1-amine C5 H13 N -112.8±0.2 12 -106.3 -113.9 -111.8 -110.6
ethyl(trimethyl)azanium C5 H14 N+ 500.3 488.7 496.1 499.6
2-hydroxyethyl(trimethyl)azanium C5 H14 NO+ 361.1 350.5 361.0 364.1
N,N-dimethyl-1-propanaminium C5 H14 N+ 500.2 488.7 495.4 498.6

507
pentane-1,5-diamine C5 H14 N2 -81.9±2.7 12 -70.5 -78.4 -74.0 -74.7
N-[dimethylamino(methyl)phosphoryl]-N- C5 H15 N2 OP -427.4 -414.1 -418.6 -417.2
methylmethanamine
1,2,3,4,5,6-hexafluorobenzene C6 F6 -956.1±0.8 11 -989.2 -984.7 -975.4 -953.5
1,2,3,4,5,6-hexachlorobenzene C6 Cl6 -35.0±0.9 11 -88.1 -52.3
1-chloro-2,3,4,5,6-pentafluorobenzene C6 F5 Cl -809.3 11 -844.3 -836.1 -828.2 -807.5
1,2,3,4,5-pentafluorobenzene C6 HF5 -806.8±0.4 11 -831.8 -827.0 -821.6 -803.2
1,2,3,4-tetrafluorobenzene C6 H2 F4 -633.5 12 -658.8 -651.4 -650.4 -635.7
1,3,5-hexatriyne C6 H2 670.0 12 699.3 708.5 688.7 684.5 684.1 682.6

∆ f H0 (kJ/mol)
1,2,4-trichlorobenzene C6 H3 Cl3 -6.7±5.9 11 -20.0 0.3 -5.0 -2.6
1,2,4-trifluorobenzene C6 H3 F3 -481.6 12 -493.6 -486.8 -489.0 -477.9
1,3,5-trifluorobenzene C6 H3 F3 -503.3 12 -509.3 -504.4 -506.1 -495.6
1,2,3-trichlorobenzene C6 H3 Cl3 4.3±3.5 11 -14.2 6.6 0.5 2.9
1,3,5-trichlorobenzene C6 H3 Cl3 -9.1±3.8 11 -24.5 -6.0 -10.3 -8.2 -20.1
1,2-dibromobenzene C6 H4 Br2 128.9±2.4 12 96.6 122.2 120.2 125.3
1,2-dichlorobenzene C6 H4 Cl2 30.0±0.3 11 15.2 32.4 24.2 25.6
1,2-difluorobenzene C6 H4 F2 -294.1±0.5 11 -299.6 -291.1 -297.2 -290.1

508
1,3-difluorobenzene C6 H4 F2 -309.5±0.5 11 -313.5 -307.2 -312.7 -305.9 -321.4
1,3-dibromobenzene C6 H4 Br2 125.5 12 89.1 113.9 114.3 119.2
1-chloro-2-nitrobenzene C6 H4 ClNO2 37.2 12 44.6 51.2 56.3 55.5
1-fluoro-4-nitrobenzene C6 H4 FNO2 -146.6 -137.7 -138.2 -136.4
cyclohexa-3,5-diene-1,2-dione C6 H4 O2 -82.5 -82.6 -86.4 -85.7 -91.2 -92.9
pyridine-4-carbonitrile C6 H4 N2 284.0 292.2 280.1 277.7

∆ f H0 (kJ/mol)
1,4-difluorobenzene C6 H4 F2 -306.9±0.4 11 -312.2 -303.3 -310.0 -302.5
2-chloro-1,3,2-benzodioxaphosphole C6 H4 ClO2 P -409.4 -377.8 -392.9 -391.9
bicyclo[2.2.0]hexa-1(4),2,5-triene C6 H4 711.6 717.1 708.4 702.9 701.3 700.7
cyclohexa-2,5-diene-1,4-dione C6 H4 O2 -122.9 11 -116.0 -115.1 -119.7 -117.5 -123.9 -125.7
3-chlorophenol C6 H5 ClO -146.8±9.3 12 -131.0 -119.0 -127.4 -124.9

509
pyridine-4-carbaldehyde C6 H5 NO 24.9 30.7 25.0 24.5 20.4
bromobenzene C6 H5 Br 104.9±0.6 12 87.8 104.5 97.8 100.0
chlorobenzene C6 H5 Cl 51.5±0.5 11 47.7 60.2 49.6 50.0 39.2 38.9
fluorobenzene C6 H5 F -116.2±0.3 11 -114.1 -106.2 -115.9 -112.8 -125.6
nitrobenzene C6 H5 NO2 67.9±0.6 11 52.7 62.2 58.6 56.1
4-chlorobenzenethiol C6 H5 SCl 70.4 89.9 79.3 77.5
dichloro(phenyl)phosphane C6 H5 Cl2 P -100.8 -71.6 -85.5 -85.5
4-chlorophenol C6 H5 ClO -136.9±12.5 12 -129.4 -116.5 -125.3 -122.5 -135.2
2-chloroaniline C6 H6 ClN 57.3 12 46.8 59.3 49.4 49.1

∆ f H0 (kJ/mol)
2-ethenylfuran C6 H6 O 27.8 11 19.7 23.5 16.7 16.9
benzene-1,3-diol C6 H6 O2 -274.8±0.1 11 -268.7 -260.1 -269.3 -265.9
benzene C6 H6 82.8±0.2 11 88.3 97.7 84.1 83.3 73.7 73.3
benzenethiol C6 H6 S 111.4±0.1 11 109.2 125.3 111.6 108.6 99.0
fulvene C6 H6 225.4 228.0 216.7 214.4 207.6 207.1
phenol C6 H6 O -96.4±0.1 11 -91.2 -82.2 -93.6 -92.3 -104.3
4-nitroaniline C6 H6 N2 O2 59.3±0.4 11 49.1 57.7 54.8 52.5
4-chloroaniline C6 H6 ClN 57.3 12 54.7 61.7 52.1 57.4

510
4-fluoroaniline C6 H6 FN -105.8 -97.3 -106.2 -103.2
4-bromoaniline C6 H6 BrN 92.9 108.9 102.9 104.8
hexa-1,5-diyne C6 H6 431.0 431.0 418.9 418.3 413.4 412.1
benzeneselenol C6 H6 Se 147.6 164.8 157.1 159.5
benzene-1,2-diol C6 H6 O2 -270.5±2.6 11 -275.6 -264.2 -273.7 -270.1 -283.1
benzene-1,4-diol C6 H6 O2 -265.5±3.8 11 -265.3 -254.0 -263.4 -259.9 -272.9
2-methylpyridine C6 H7 N 100.0±1.7 11 102.0 106.8 97.7 97.2
4-methylpyridine C6 H7 N 103.3±1.0 11 107.0 109.1 100.3 102.0 93.2
aniline C6 H7 N 87.1±0.3 11 93.0 101.2 88.7 87.4
3-methylpyridine C6 H7 N 106.3±0.1 11 107.1 111.5 102.7 102.6
3-(hydroxymethyl)pyridine C6 H7 NO -38.6 -32.1 -37.8 -38.4

∆ f H0 (kJ/mol)
phenylphosphane C6 H7 P 120.7 136.0 124.4 123.8
phenylarsane C6 H7 As -95.7 -81.6 -96.7 -96.0
1H-phosphepine C6 H7 P 252.2 262.9 252.0 249.5 242.4
1H-arsepine C6 H7 As 41.5 54.3 38.3 37.2
1-methylpyridinium C6 H8 N+ 714.8 717.8 711.5 711.9 702.3 701.4
3-methylcyclopent-2-en-1-one C6 H8 O -133.7 -135.9 -139.2 -137.1 -147.6 -148.8
dimethyl (Z)-but-2-enedioate C6 H8 O4 -620.8 12 -648.1 -656.2 -645.0 -636.0
phenylsilane C6 H8 Si 120.5 135.1 122.1 121.5

511
phenylhydrazine C6 H8 N2 203.3±0.3 11 217.8 226.0 216.3 212.7
cyclohexa-1,4-diene C6 H8 106.1±2.5 12 118.2 119.8 109.4 109.0 97.6
cyclohexa-1,3-diene C6 H8 106.2±0.1 12 117.8 117.3 108.5 108.2 98.1
(3E)-hexa-1,3,5-triene C6 H8 172.0 12 177.2 175.7 166.3 165.9 159.1 158.6
hexa-1,3,5-triene C6 H8 173.0 12 177.2 175.7 166.3 165.9 159.1
1-methylcyclopenta-1,3-diene C6 H8 100.0 12 108.4 109.2 100.4 98.9
(3Z)-1,3,5-hexatriene C6 H8 178.0 12 183.9 182.7 173.0 172.6 165.7
2,3-dimethylthiophene C6 H8 S 51.4±2.8 12 47.5 56.4 46.6 43.3 36.6
benzene-1,4-diamine C6 H8 N2 91.2 12 111.3 106.5 94.7 109.7 98.1 97.4
1-fluorocyclohexene C6 H9 F -208.4 -211.3 -214.0 -208.5

∆ f H0 (kJ/mol)
2-(2-methyl-5-nitro-1H-imidazol-1- C6 H9 N3 O3 -112.9
yl)ethanol
4-methyl-5-thiazoleethanol C6 H9 NOS -96.3 -98.3
1,1-difluorocyclohexane C6 H10 F2 -578.9 -586.8 -582.3 -571.9
hex-1-yne C6 H10 123.7 12 133.1 128.8 122.5 123.8
3,3-dimethylbut-1-yne C6 H10 103.0 12 115.3 110.0 104.1 105.7
(3R)-3-methylcyclopentan-1-one C6 H10 O -219.7 -226.4 -226.1 -221.9
cyclohexanone C6 H10 O -226.0±0.2 11 -226.0 -232.9 -232.0 -228.6

512
cyclohexene C6 H10 -4.9±0.2 11 4.5 1.9 -4.5 -3.0
diethyl oxalate C6 H10 O4 -743.0±3.8 11 -767.9 -775.5 -763.7 -754.0
(2S)-2-amino-3-(3H-imidazol-1-ium-4- C6 H10 N3 O2 + 263.5 265.1 272.7 269.8
yl)propanoic acid
4-methylpent-3-en-2-one C6 H10 O -195.6 12 -174.3 -179.8 -180.1 -177.6
1-propylimidazole C6 H10 N2 74.7 74.8
ethyl 3-oxobutanoate C6 H10 O3 -581.5 9 -596.3 -605.5 -595.9 -588.4
piperidine-1-carbonitrile C6 H10 N2 110.2 106.2 103.1 104.0
2-acetyloxyethyl acetate C6 H10 O4 -807.0 12 -815.1 -825.6 -811.9 -801.9
5-ethyl-1-methyl-pyrazole C6 H10 N2 126.6 104.7 103.3 124.0
hexa-1,5-diene C6 H10 84.1±0.1 11 105.5 82.8 77.1 95.0 86.0 85.4

∆ f H0 (kJ/mol)
4-methylpenta-1,3-diene C6 H10 65.7 12 55.9 52.6 46.0 46.3 37.3
(3E)-2-methylpenta-1,3-diene C6 H10 43.2 9 53.0 49.6 42.8 43.6 34.4
1-methylcyclopentene C6 H10 -3.8±0.1 11 5.2 3.1 -3.1 -2.1
3-methylcyclopentene C6 H10 6.6±1.4 11 15.0 11.8 6.3 7.4
4-methylcyclopentene C6 H10 13.1±1.8 11 15.4 12.1 6.8 7.6 -4.3
1,2-hexadiene C6 H10 121.7±1.0 12 127.9 123.6 116.8 119.4
(3Z)-1,3-hexadiene C6 H10 75.5 12 69.5 62.9
(3E)-1,3-hexadiene C6 H10 56.1 9 67.6 63.6 57.2 58.1 48.9

513
(4Z)-hexa-1,4-diene C6 H10 75.5 12 90.8 87.1 80.4 81.3
(4E)-hexa-1,4-diene C6 H10 73.9±1.9 12 85.0 81.0 74.7 75.2
2,3-hexadiene C6 H10 112.8 12 121.7 118.1 111.2 113.4
(2E,4E)-hexa-2,4-diene C6 H10 43.3 12 55.6 52.6 45.7 46.3 36.5
(2Z,4E)-hexa-2,4-diene C6 H10 47.4 12 66.4 53.0 45.8 57.0 47.5 47.1
(2Z,4Z)-hexa-2,4-diene C6 H10 47.4 12 67.0 58.9 51.6 57.6
3-methylpenta-1,2-diene C6 H10 111.2 12 117.3 113.3 106.7 108.6
4-methyl-1,2-pentadiene C6 H10 65.2 12 120.3 115.8 109.2 111.3 103.7 103.3
(3Z)-3-methylpenta-1,3-diene C6 H10 70.1±6.2 12 70.8 67.8 61.2 61.9
(3Z)-2-methylpenta-1,3-diene C6 H10 65.7 12 72.0 68.8 62.0 62.9
(3E)-3-methylpenta-1,3-diene C6 H10 65.7 12 70.8 67.8 61.2 61.9

∆ f H0 (kJ/mol)
2-methylpenta-1,4-diene C6 H10 73.9 12 81.3 76.5 70.7 71.0
3-methylpenta-1,4-diene C6 H10 79.0±0.8 12 88.9 83.7 77.8 78.7
2-methyl-2,3-pentadiene C6 H10 103.0 12 108.4 105.1 98.3 99.9
3-methylidenepent-1-ene C6 H10 73.9 12 71.5 65.5 66.4
2,3-dimethylbuta-1,3-diene C6 H10 45.1 12 63.5 59.0 53.1 53.4
hex-2-yne C6 H10 105.1 12 112.5 109.8 102.4 104.6 94.6 93.9
hex-3-yne C6 H10 103.0 12 119.2 112.3 104.9 107.3 97.6 96.9
3-methyl-1-pentyne C6 H10 116.9 12 129.2 124.1 118.3 119.9 111.6

514
4-methyl-1-pentyne C6 H10 113.5 12 123.7 119.0 113.0 114.3
4-methylpent-2-yne C6 H10 97.5 12 109.0 105.9 98.8 101.0
(2R)-2-hydroxypropyl acrylate C6 H10 O3 -529.8 9 -496.0 -501.3 -495.6 -489.1
(E)-2-methylpent-2-enal C6 H10 O -200.6 9 -146.0 -151.5 -151.7 -149.6
propyl prop-2-enoate C6 H10 O2 -364.0 12 -327.1 -333.6 -330.5 -324.9
1,2,3-trimethylimidazol-1-ium C6 H11 N2 + 607.8 608.1 608.4 606.9
1-ethyl-3-methylimidazolium C6 H11 N2 + 633.3 627.6 629.5 631.8
4-methylpentanenitrile C6 H11 N -16.4 12 -7.6 -14.5 -17.2 -16.4
azepan-2-one C6 H11 NO -242.9±3.3 11 -241.4 -247.5 -245.0 -242.1
chlorocyclohexane C6 H11 Cl -163.7 11 -167.6 -171.4 -170.4 -166.3
fluorocyclohexane C6 H11 F -330.0 -336.3 -335.3 -329.3

∆ f H0 (kJ/mol)
ethyl 2-chlorobutanoate C6 H11 ClO2 -519.9 -525.6 -516.4 -507.8
ethyl 3-chlorobutanoate C6 H11 ClO2 -534.7 -540.6 -531.4 -522.7
ethyl 4-chlorobutanoate C6 H11 ClO2 -513.8 11 -523.2 -526.9 -518.3 -511.4
hexanenitrile C6 H11 N -9.2 12 -1.6 -8.0 -11.1 -10.4
nitrocyclohexane C6 H11 NO2 -140.2 -146.4 -140.1 -139.1
N-prop-2-enylprop-2-en-1-amine C6 H11 N 133.5 9 149.2 144.5 141.7 140.2
hexan-2-one C6 H12 O -279.2±0.5 11 -278.2 -286.5 -283.6 -280.2
1-ethenoxybutane C6 H12 O -182.9±0.2 11 -180.6 -187.0 -186.6 -182.1

515
cyclohexane C6 H12 -123.4±0.1 11 -115.2 -121.2 -124.2 -121.1
4-hydroxy-4-methylpentan-2-one C6 H12 O2 -463.1 9 -464.9 -473.9 -467.9 -462.9
ethyl butanoate C6 H12 O2 -485.5 12 -491.7 -499.2 -493.7 -486.8
hexanoic acid C6 H12 O2 -510.9±1.7 11 -517.5 -525.1 -520.2 -515.5
2-methylpropyl acetate C6 H12 O2 -494.7 12 -470.4 -479.4 -472.8 -466.7
tert-butyl acetate C6 H12 O2 -520.8±3.8 11 -518.7 -529.1 -523.1 -514.3
2,4,6-trimethyl-1,3,5-trioxane C6 H12 O3 -636.3±7.8 11 -600.1 -604.4 -595.0 -586.2
pentyl formate C6 H12 O2 -448.2 12 -459.3 -467.9 -461.0 -456.2
[(2S)-butan-2-yl] acetate C6 H12 O2 -503.8 12 -506.1 -514.9 -508.8 -501.6
cyclohexanol C6 H12 O -286.4±0.3 11 -289.4 -294.7 -295.2 -291.1
4-(dimethylamino)butyronitrile C6 H12 N2 73.9 67.5 68.5 67.4

∆ f H0 (kJ/mol)
hex-1-ene C6 H12 -42.4±1.0 11 -28.6 -44.1 -47.4 -36.7
3-methyloxane C6 H12 O -254.5 -260.0 -258.2 -254.2
1,3-dimethyl-1,3-diazinan-2-one C6 H12 N2 O -217.9 -220.5 -216.2 -213.1
3,3-dimethylbutan-2-one C6 H12 O -288.8±3.5 11 -291.2 -300.8 -297.5 -293.5
butyl acetate C6 H12 O2 -485.4±0.2 11 -491.1 -500.1 -494.2 -486.8
methyl pentanoate C6 H12 O2 -471.1 11 -479.5 -487.5 -481.2 -475.3
(2S,5R)-2,5-dimethyltetrahydrofuran C6 H12 O -259.0 12 -266.1 -265.1
4-methylpentan-2-one C6 H12 O -286.4 12 -292.3 -288.5 -284.5

516
cyclohexanethiol C6 H12 S -96.2 11 -97.1 -98.3 -100.8 -99.1
2-ethoxyethyl acetate C6 H12 O3 -611.0 12 -588.9 -595.6 -585.6 -578.5
(E)-hex-2-ene C6 H12 -53.7±0.3 11 -44.6 -50.9 -54.4 -52.3
methylcyclopentane C6 H12 -106.1±0.1 11 -98.4 -104.3 -107.0 -104.3
1-ethyl-1-methylcyclopropane C6 H12 -20.0 12 -23.8 -30.3 -32.2 -31.7
(1S,2R)-1-ethyl-2-methylcyclopropane C6 H12 -19.5 12 -14.2 -20.7 -22.6 -21.7
(1R,2S)-1-ethyl-2-methylcyclopropane C6 H12 -23.5 12 -19.6 -26.1 -28.0 -27.3
1,1,2-trimethylcyclopropane C6 H12 -63.7 12 -28.1 -33.9 -36.2 -35.5
1-cyclopropylpropane C6 H12 -17.4 12 -8.7 -15.5 -17.2 -16.7
isopropylcyclopropane C6 H12 -19.2 12 -20.1 -27.0 -28.6 -28.3
(1R,2S)-1,2-dimethylcyclobutane C6 H12 -15.5 12 -25.2 -33.1 -34.5 -32.5

∆ f H0 (kJ/mol)
(1R,2R)-1,2-dimethylcyclobutane C6 H12 -15.5 12 -31.8 -39.6 -40.6 -39.3
cis-1,3-dimethylcyclobutane C6 H12 -36.2 12 -30.8 -38.3 -39.6 -38.1
trans-13-dimethylcyclobutane C6 H12 -36.2 12 -27.2 -35.2 -36.5 -34.6
ethylcyclobutane C6 H12 -27.5 11 -16.1 -24.4 -25.5 -23.5
(Z)-hex-2-ene C6 H12 -50.4±1.9 11 -39.6 -46.1 -49.7 -47.0
(Z)-hex-3-ene C6 H12 -47.5±0.2 11 -22.5 -28.6 -32.5 -29.5
(E)-hex-3-ene C6 H12 -54.4±1.8 11 -42.0 -47.9 -51.8 -49.5
2-methylpent-1-en C6 H12 -59.3±0.1 11 -49.1 -56.7 -59.5 -57.3

517
3-methylpent-1-ene C6 H12 -49.3±0.3 11 -36.7 -43.8 -46.9 -44.5
4-methylpent-1-ene C6 H12 -51.3±0.2 11 -43.0 -50.6 -53.3 -51.3
(Z)-4-methylpent-2-ene C6 H12 -56.8±1.1 11 -46.3 -52.8 -56.1 -54.2
(E)-4-methylpent-2-ene C6 H12 -59.8±2.2 11 -51.8 -58.7 -61.9 -60.0
2-methylpent-2-en C6 H12 -66.7±0.3 11 -53.4 -59.2 -62.7 -61.0
(Z)-3-methylpent-2-ene C6 H12 -62.5±0.4 11 -51.8 -58.0 -61.4 -59.2
(E)-3-methylpent-2-ene C6 H12 -62.9±0.4 11 -51.6 -57.4 -60.8 -59.1
2,3-dimethylbut-1-ene C6 H12 -62.9±1.7 11 -52.3 -59.1 -62.2 -60.2
2-ethylbut-1-ene C6 H12 -56.0±0.1 11 -40.9 -48.6 -51.4 -49.3

∆ f H0 (kJ/mol)
2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane- C6 H12 O6 -1124.2 -1109.5
2,3,4,5-tetrol
(3R,4S,5R,6R)-6-(hydroxymethyl)oxane- C6 H12 O6 -1090.2 -1075.6
2,3,4,5-tetrol
(3S,4S,5S,6R)-6-(hydroxymethyl)oxane- C6 H12 O6 -1099.8 -1085.1
2,3,4,5-tetrol
(3S,4R,5S,6S)-6-Methyltetrahydro-2H- C6 H12 O5 -976.9
518
propyl propanoate C6 H12 O2 -483.1 12 -464.4 -457.8 -451.3
cyclohexanamine C6 H13 N -104.6±0.5 11 -97.1 -103.2 -104.3 -102.9
(2S,3S)-2-amino-3-methyl-pentanoic acid C6 H13 NO2 -491.8 -500.8 -493.4 -489.3
(2S)-2-amino-4-methylpentanoic acid C6 H13 NO2 -486.8 11 -497.9 -507.1 -500.3 -495.7
N,N-diethylacetamide C6 H13 NO -289.7 -296.3 -292.3 -287.6
1-bromohexane C6 H13 Br -145.8±4.3 11 -168.7 -163.6 -154.9 -149.3
3-fluorohexane C6 H13 F -368.6 12 -376.8 -385.9 -382.5 -375.7
1-fluorohexane C6 H13 F -345.7 12 -354.3 -363.3 -359.8 -354.3
1-methylpiperidine C6 H13 N -56.2 -61.7 -61.0 -60.0
N-butylacetamide C6 H13 NO -305.9 11 -305.9 -314.0 -310.1 -305.1
1-diethoxyphosphorylethanone C6 H13 O4 P -1010.2 -998.5 -994.2

∆ f H0 (kJ/mol)
1-diethoxyphosphorylethene C6 H13 O3 P -805.5 -786.5 -796.0 -794.4
4-ethylmorpholine C6 H13 NO -183.5 9 -180.8 -185.8 -180.6 -178.4
1,1-dimethylpyrrolidin-1-ium C6 H14 N+ 530.6 520.7 525.2 528.6
(4S)-2-methylpentane-2,4-diol C6 H14 O2 -534.8 12 -509.3 -517.3 -512.6 -506.7
3-methylpentan-1-ol C6 H14 O -325.7±6.2 12 -318.0 -326.5 -323.6 -320.1
(2S)-2-amino-5- C6 H14 N4 O2 -382.5 -389.9 -379.5 -379.8
acid
519
1-ethoxybutane C6 H14 O -292.4 12 -294.9 -301.5 -298.3 -293.7
2-(2-ethoxyethoxy)ethanol C6 H14 O3 -565.0 12 -571.6 -575.4 -565.6 -559.6
1-methoxy-2-(2-methoxyethoxy)ethane C6 H14 O3 -511.0 12 -523.6 -527.9 -515.3 -509.8
2-propan-2-yloxypropane C6 H14 O -319.3±0.1 11 -323.0 -330.6 -327.6 -321.9
2-butoxyethanol C6 H14 O2 -441.0 12 -442.8 -449.0 -442.8 -437.6
hexane C6 H14 -166.9 11 -162.0 -170.7 -171.2 -167.7
(2S)-2,6-diaminohexanoic acid C6 H14 N2 O2 -461.0 12 -450.8 -459.4 -450.1 -448.1
1-propoxypropane C6 H14 O -293.0±0.1 11 -294.2 -300.8 -297.7 -292.8
hexan-1-ol C6 H14 O -316.3±0.5 11 -315.4 -323.2 -320.9 -317.5
2-ethoxy-2-methylpropane C6 H14 O -314.8±1.5 11 -321.6 -331.9 -328.7 -320.7
2-methoxy-2-methyl-butane C6 H14 O -308.7±4.7 12 -307.4 -316.0 -312.0 -306.6

∆ f H0 (kJ/mol)
2-propan-2-ylsulfanylpropane C6 H14 S -141.9±0.8 11 -144.7 -149.6 -150.4 -146.4
2-[2-(2-hydroxyethoxy)ethoxy]ethanol C6 H14 O4 -725.1±0.1 11 -718.6 -721.0 -708.1 -703.4
hexane-1,6-dithiol C6 H14 S2 -96.0 -92.7 -92.9 -93.4
hexane-1-thiol C6 H14 S -129.4±0.4 11 -129.3 -131.9 -132.3 -130.8
hexane-2-thiol C6 H14 S -137.9 12 -138.9 -142.7 -142.8 -140.6
(2S)-hexane-2-thiol C6 H14 S -140.6 -144.2 -144.6 -142.1
(2R)-hexane-2-thiol C6 H14 S -140.6 -144.2 -144.6 -142.1
3-methylpentane C6 H14 -172.0±0.1 11 -157.1 -166.9 -166.8 -163.2

520
2-methylpentane C6 H14 -174.6 11 -167.9 -177.1 -177.2 -173.8
2,2-dimethylbutane C6 H14 -184.9±1.0 11 -179.0 -188.3 -188.5 -185.1
2,3-dimethylbutane C6 H14 -176.9±1.1 11 -170.1 -179.9 -179.8 -176.3
2-ethylbutan-1-ol C6 H14 O -320.0±1.2 12 -326.4 -323.8
hexan-3-ol C6 H14 O -331.6±0.2 12 -334.5 -342.1 -340.1 -335.7
1-methoxypentane C6 H14 O -278.6±0.8 12 -281.7 -289.1 -284.9 -281.2
1-methylsulfanylpentane C6 H14 S -122.2±0.5 11 -123.6 -126.8 -126.8 -126.0
2-methylpentane-1,3-diol C6 H14 O2 -484.2±0.3 12 -491.8 -499.3 -494.1 -488.8
1-propylsulfanylpropane C6 H14 S -125.2±0.1 12 -125.5 -128.2 -129.3 -127.2
N-propan-2-ylpropan-2-amine C6 H15 N -142.1±2.9 11 -119.1 -129.4 -127.1 -124.4
N-propylpropan-1-amine C6 H15 N -116.0 11 -109.9 -118.3 -116.1

∆ f H0 (kJ/mol)
lysine+ C6 H15 N2 O2 + 95.1 99.6 111.4 114.5
2,2’,2”-nitrilotriethanol C6 H15 NO3 -560.6±2.0 11 -555.5 -544.2
N,N-diethylethanamine C6 H15 N -93.7±1.8 11 -102.3 -99.5
triethyl phosphate C6 H15 O4 P -1244.7 12 -1172.3 -1159.0 -1166.4 -1156.3
1-[ethoxy(ethyl)phosphoryl]oxyethane C6 H15 O3 P -948.8 -931.9 -939.0 -935.9
N,N-dimethylbutan-1-amine C6 H15 N -91.6 12 -97.1 -93.5
trimethyl(propyl)azanium C6 H16 N+ 477.2 464.5 471.4 475.3
N-[bis(dimethylamino)phosphoryl]-N- C6 H18 N3 OP -472.2±7.4 12 -434.5 -419.1 -424.6 -422.3

521
methylmethanamine
N-[bis(dimethylamino)phosphinothioyl]-N- C6 H18 N3 PS -186.3 -170.0 -174.0 -171.8
methylmethanamine
1,2,3,4,5-pentafluoro-6-methylbenzene C7 H3 F5 -842.7 11 -869.6 -865.3 -861.1 -840.6
benzonitrile C7 H5 N 217.2±2.2 11 221.8 231.8 214.7 213.1
isocyanobenzene C7 H5 N 310.0 320.4 306.3 303.5 301.2
trichloromethylbenzene C7 H5 Cl3 -12.3 12 -12.5 5.2 -1.8 3.1
trifluoromethylbenzene C7 H5 F3 -590.5±13.4 12 -607.6 -604.2 -604.8 -597.4
benzoyl chloride C7 H5 ClO -103.9±1.2 11 -110.4 -101.3 -109.7 -106.2
benzoyl bromide C7 H5 BrO -69.3 -55.7 -59.5 -53.7
1,3-benzothiazole C7 H5 NS 193.6 211.0 195.6 191.5

∆ f H0 (kJ/mol)
2,4-dichloro-1-methylbenzene C7 H6 Cl2 -13.6 12 -26.5 -12.1 -19.5 -18.2
1,2-dichloro-4-methylbenzene C7 H6 Cl2 -0.3 12 -17.2 -2.2 -10.8 -9.0
benzaldehyde C7 H6 O -36.8±0.1 11 -36.1 -28.7 -39.3 -39.1 -46.7
dichloromethylbenzene C7 H6 Cl2 13.0 12 -0.3 13.5 5.5 7.6
2-hydroxybenzaldehyde C7 H6 O2 -214.9±0.1 12 -242.6 -235.3 -244.3 -240.7
1,4-dibromo-2-methylbenzene C7 H6 Br2 56.2 73.9 72.8 84.1
2,4-difluoro-1-methylbenzene C7 H6 F2 -348.0 -342.5 -348.7 -340.9
1-chloro-2-methyl-benzene C7 H7 Cl 18.2 12 11.7 22.6 12.1 12.5

522
1-chloro-4-methylbenzene C7 H7 Cl 22.5±6.2 12 13.6 24.2 13.6 16.5
1-fluoro-2-methyl-benzene C7 H7 F -147.5 12 -149.5 -142.5 -152.6 -148.6
1-chloro-3-methylbenzene C7 H7 Cl 18.2 12 15.1 23.3 12.5 15.7
1-fluoro-3-methylbenzene C7 H7 F -147.5 12 -146.5 -140.3 -150.5 -149.3
1-fluoro-4-methylbenzene C7 H7 F -147.4±0.1 11 -145.3 -141.1 -151.1 -144.9
chloromethylbenzene C7 H7 Cl 18.8±0.1 11 26.8 37.6 27.3 27.5
1-bromo-4-methyl-benzene C7 H7 Br 80.4 12 53.3 68.3 61.4 63.9
1-methyl-4-nitrobenzene C7 H7 NO2 31.0 11 16.0 23.7 19.7 17.8
1-methyl-3-nitrobenzene C7 H7 NO2 23.3±3.5 12 18.8 27.4 23.0 21.1
1-methyl-2-nitrobenzene C7 H7 NO2 46.3±1.1 12 27.3 35.0 30.2 30.9
benzamide C7 H7 NO -100.9 11 -99.6 -92.7 -102.3 -100.5

∆ f H0 (kJ/mol)
(4-chlorophenyl)methanethiol C7 H7 ClS 47.6 64.0 53.8 53.1
1-(3-pyridinyl)ethanone C7 H7 NO -26.2 -22.5 -28.8 -27.8
bicyclo[2.2.1]hepta-2,5-diene C7 H8 247.9 247.9 239.0 237.2
2-methylphenol C7 H8 O -128.6 11 -125.3 -117.5 -129.0 -127.4
3-methylphenol C7 H8 O -132.3 11 -123.1 -115.9 -127.8 -125.9
4-methylphenol C7 H8 O -125.3±0.1 11 -121.4 -113.8 -125.4 -123.8
methoxybenzene C7 H8 O -67.9±0.1 11 -71.0 -64.0 -74.0 -71.6
toluene C7 H8 50.3±0.2 11 54.5 61.6 47.9 49.9

523
2-methoxyphenol C7 H8 O2 -249.0 12 -235.5 -226.4 -234.6 -229.2
phenylmethanol C7 H8 O -97.0±5.9 11 -93.4 -85.0 -95.6 -93.3
cyclohepta-1,3,5-triene C7 H8 180.9 12 196.2 198.4 186.8 184.7
methylsulfanylbenzene C7 H8 S 95.7 9 93.6 109.7 96.0 90.9
phenylmethanethiol C7 H8 S 93.3 9 88.1 100.7 87.5 85.8
4-methoxybenzenethiol C7 H8 OS -50.5 -38.1 -48.5 -45.7
3-methylbenzenethiol C7 H8 S 76.4 76.9 74.1
2-methylaniline C7 H9 N 55.3±1.8 11 58.1 65.6 53.0 51.5
3-methylaniline C7 H9 N 54.6 11 61.1 67.6 54.8 53.8
4-methylaniline C7 H9 N 55.3 11 62.9 70.2 54.9 56.3
N-methylaniline C7 H9 N 88.0 12 98.8 105.6 93.8 92.9

∆ f H0 (kJ/mol)
2,4-dimethylpyridine C7 H9 N 63.8±0.2 11 63.3 65.0 55.3 56.9
phenylmethanamine C7 H9 N 94.4 11 93.3 100.4 89.2 87.1
3-ethylpyridine C7 H9 N 85.7 12 88.3 91.8 82.8 82.7
cyclohepta-1,3-diene C7 H10 106.8 105.5 95.8 96.5
1-methyl-1-phenylhydrazine C7 H10 N2 225.3 232.7 224.0 221.0
dicyclopropylmethanone C7 H10 O -15.6 -19.9 -20.5 -22.3

524
bicyclo[2.2.1]hept-2-ene C7 H10 90.0 12 87.8 86.5 79.0 79.2
cyclohex-3-ene-1-carbaldehyde C7 H10 O -111.6 9 -111.6 -114.1
2,3,5-trimethylthiophene C7 H10 S 18.2±1.7 12 15.7 20.8 10.5 10.5
methylidenecyclohexane C7 H12 -25.2 11 -23.7 -29.4 -35.1 -33.5
hept-1-yne C7 H12 103.0 12 113.0 107.5 100.7 102.4
1-(5-methyl-1,3-dioxan-5-yl)ethanone C7 H12 O3 -538.8 -545.0 -536.2 -529.4
diethyl propanedioate C7 H12 O4 -781.0 12 -828.2 -836.7 -825.0 -814.6
1-ethylcyclopent-1-ene C7 H12 -19.8±0.1 11 -13.0 -16.9 -23.4 -21.7
3-ethylcyclopent-1-ene C7 H12 -8.1 12 -5.5 -10.4 -16.1 -14.6
4-ethylcyclopent-1-ene C7 H12 -0.9 12 -3.5 -8.7 -14.1 -12.6
1,2-dimethylcyclopent-1-ene C7 H12 -39.2 12 -30.7 -33.0 -40.1 -38.9

∆ f H0 (kJ/mol)
(3R,4R)-3,4-dimethylcyclopent-1-ene C7 H12 -4.7 12 -9.4 -15.3 -20.6 -18.8
(3R,4S)-3,4-dimethylcyclopent-1-ene C7 H12 -11.7 12 -12.5 -19.0 -24.1 -22.2
(3R,5S)-3,5-dimethylcyclopent-1-ene C7 H12 -18.7 12 -13.5 -18.6 -24.2 -22.8
(3R,5R)-3,5-dimethylcyclopent-1-ene C7 H12 -16.7 12 -11.9 -17.8 -23.2 -21.2

525
hept-2-yne C7 H12 84.8 12 92.6 88.9 80.9 83.5
hept-3-yne C7 H12 83.0 12 95.9 90.4 82.6 85.4
3-methylhex-1-yne C7 H12 96.5 12 109.1 102.9 96.3 98.7
4-methylhex-1-yne C7 H12 93.9 12 106.3 100.4 94.0 95.7
5-methylhex-1-yne C7 H12 94.0 12 112.0 105.6 99.3 101.4
4-methylhex-2-yne C7 H12 77.0 12 90.7 86.3 78.9 81.6
5-methylhex-2-yne C7 H12 74.0 12 85.2 81.3 73.7 76.1
3-ethylpent-1-yne C7 H12 96.8 12 108.2 102.0 95.5 97.7
3,3-dimethylpent-1-yne C7 H12 83.3 12 95.9 89.4 82.9 85.1

∆ f H0 (kJ/mol)
4,4-dimethylpent-2-yne C7 H12 63.6 12 76.3 71.8 64.4
cycloheptene C7 H12 -9.2 12 5.0 -0.5 -6.7 -4.3
2-methylhex-3-yne C7 H12 75.0 12 91.8 86.3 78.8 81.7
bicyclo[2.2.1]heptane C7 H12 -54.2±0.8 11 -50.0 -53.0 -58.9 -56.6
2-methylpropyl prop-2-enoate C7 H12 O2 -394.0 12 -364.9 -361.8 -355.9
ethenyl 2,2-dimethylpropanoate C7 H12 O2 -389.2 9 -397.1 -405.3 -402.0 -395.0
1-(2-methoxyethyl)-3-methyl-imidazol-3- C7 H13 N2 O+ 498.0 496.6 503.3 501.1

526
ium
1-propyl-3-methylimidazolium C7 H13 N2 + 607.1 604.8 606.4 604.2
2,4-dimethylpentan-3-one C7 H14 O -311.4±0.1 11 -285.3 -298.0 -294.2 -289.7
heptan-2-one C7 H14 O -300.7±0.3 12 -298.3 -307.8 -305.3 -301.6
heptan-3-one C7 H14 O -299.7±2.3 11 -290.5 -301.9 -298.6 -294.5
(1R,3S)-3-methylcyclohexan-1-ol C7 H14 O -350.9 11 -307.7 -314.5 -315.2 -310.6
(1S,3R)-3-methylcyclohexan-1-ol C7 H14 O -329.1 11 -318.3 -325.2 -325.7 -321.8
pentyl acetate C7 H14 O2 -505.5 12 -511.4 -521.5 -516.0 -508.3
hept-1-ene C7 H14 -62.7±0.3 11 -48.6 -65.4 -60.2 -58.0
cycloheptane C7 H14 -118.4±0.5 11 -97.2 -104.8 -108.2 -104.2
methyl hexanoate C7 H14 O2 -492.2 11 -499.6 -508.8 -502.9 -496.7

∆ f H0 (kJ/mol)
heptan-4-one C7 H14 O -300.2±1.6 11 -290.9 -302.4 -299.0 -301.1
di(propan-2-yl)cyanamide C7 H14 N2 20.4 12.7 10.9 12.8
methylcyclohexane C7 H14 -154.7±0.1 11 -146.0 -153.7 -156.8 -153.5
heptanoic acid C7 H14 O2 -536.8±1.0 11 -517.2 -526.8 -521.8 -517.1
3-methyl-1-butyl acetate C7 H14 O2 -511.5±0.5 12 -515.7 -525.5 -519.4 -512.8
ethylcyclopentane C7 H14 -126.9 11 -114.6 -122.6 -125.5 -121.9
1,1-dimethylcyclopentane C7 H14 -138.2±0.1 11 -131.5 -139.4 -142.4 -139.1
(1R,2S)-1,2-dimethylcyclopentane C7 H14 -129.5 11 -122.9 -131.0 -134.0 -130.4

527
(1R,2R)-1,2-dimethylcyclopentane C7 H14 -136.6±0.1 11 -129.0 -136.7 -139.4 -136.6
(1R,3S)-1,3-dimethylcyclopentane C7 H14 -135.9±0.1 11 -127.5 -135.2 -137.9 -135.0
(1R,3R)-1,3-dimethylcyclopentane C7 H14 -133.6±0.1 11 -126.3 -132.0 -134.9 -133.9
(2Z)-hept-2-ene C7 H14 -69.3±0.2 12 -56.6 -63.9 -68.0 -65.2
(2E)-hept-2-ene C7 H14 -75.5±2.8 12 -61.8 -69.4 -73.3 -70.7
(3Z)-hept-3-ene C7 H14 -69.0±0.4 12 -55.0 -64.0 -67.5 -63.9
(3E)-hept-3-ene C7 H14 -75.3±2.8 12 -60.9 -69.0 -72.6 -69.9
2-methylhex-1-ene C7 H14 -77.6±0.5 12 -63.5 -72.4 -75.7 -73.1
3-methylhex-1-ene C7 H14 -68.1±2.0 12 -49.6 -59.0 -62.0 -59.3
4-methylhex-1-ene C7 H14 -67.5±1.1 12 -60.3 -69.1 -72.2 -69.8
5-methylhex-1-ene C7 H14 -69.1±3.1 11 -51.5 -60.6 -63.7 -61.1

∆ f H0 (kJ/mol)
2-methylhex-2-ene C7 H14 -85.8 12 -71.6 -79.8 -83.4 -80.6
(2Z)-3-methylhex-2-ene C7 H14 -84.3 12 -73.0 -80.9 -84.5 -81.9
(2E)-3-methylhex-2-ene C7 H14 -84.5 12 -73.0 -80.8 -84.4 -81.8

528
(3Z)-3-methylhex-3-ene C7 H14 -80.5±1.5 11 -70.6 -78.8 -82.4 -79.5
(3E)-3-methylhex-3-ene C7 H14 -79.9±4.4 11 -70.7 -78.3 -81.9 -79.6
2-ethylpent-1-ene C7 H14 -75.6±1.4 12 -62.2 -71.6 -74.7 -71.8
3-ethylpent-1-ene C7 H14 -65.9±2.6 12 -59.4 -68.5 -71.5 -68.9
2,3-dimethylpent-1-ene C7 H14 -82.3 12 -75.3 -84.6 -87.5 -85.3
2,4-dimethylpent-1-ene C7 H14 -82.3±2.1 11 -72.4 -81.7 -84.5 -82.5
3-ethylpent-2-ene C7 H14 -83.2 12 -63.9 -71.9 -75.4 -73.0

∆ f H0 (kJ/mol)
(2Z)-3,4-dimethylpent-2-ene C7 H14 -85.6 12 -74.8 -82.9 -86.6 -84.2
(2Z)-4,4-dimethylpent-2-ene C7 H14 -73.3±1.1 11 -65.2 -73.7 -76.9 -74.6
(2E)-4,4-dimethylpent-2-ene C7 H14 -89.5±1.0 11 -82.6 -93.6 -97.1 -92.2
2-methyl-3-methylidenepentane C7 H14 -80.3±1.1 11 -63.7 -73.3 -76.2 -73.7
2,3,3-trimethylbut-1-ene C7 H14 -86.0±0.8 11 -80.0 -88.5 -91.8 -89.6
(2E)-3,4-dimethylpent-2-ene C7 H14 -82.1±5.0 12 -74.8 -82.9 -86.6 -84.2

529
1-bromoheptane C7 H15 Br -167.7±0.4 11 -189.1 -184.9 -176.6 -170.8
1-fluoroheptane C7 H15 F -366.3 12 -374.4 -384.6 -381.5 -375.6
N-methylcyclohexylamine C7 H15 N -103.0 12 -87.5 -95.6 -95.5 -94.2
(2R)-heptan-2-ol C7 H16 O -352.7±2.5 12 -355.1 -364.2 -362.5 -358.0
(3R)-heptan-3-ol C7 H16 O -348.9±5.1 12 -354.8 -363.7 -362.0 -357.4
heptane C7 H16 -187.7±0.1 11 -182.1 -191.9 -192.8 -189.1
heptan-1-ol C7 H16 O -336.6±0.2 11 -335.5 -344.5 -342.5 -338.8
3-ethylpentan-3-ol C7 H16 O -348.8 12 -362.9 -373.4 -371.8 -364.9
2,4-dimethylpentan-3-ol C7 H16 O -355.9 12 -363.4 -373.8 -371.6 -366.3
heptane-1-thiol C7 H16 S -149.6±0.2 11 -149.3 -153.2 -153.9 -152.2
2-acetyloxyethyl(trimethyl)azanium C7 H16 NO2 + 154.7 141.8

∆ f H0 (kJ/mol)
3-methylhexane C7 H16 -191.3 11 -185.2 -195.8 -196.1 -192.4
3,3-dimethylpentane C7 H16 -201.7±2.4 11 -193.0 -204.0 -204.4 -200.5
2-methylhexane C7 H16 -194.6±0.1 11 -188.1 -198.6 -199.0 -195.3
2,2,3-trimethylbutane C7 H16 -204.5±0.2 11 -198.1 -209.2 -209.4 -205.8
3-ethylpentane C7 H16 -189.5±0.2 11 -175.8 -186.9 -187.1 -183.1

530
(3S)-3-methylhexane C7 H16 -197.1 12 -185.2 -195.8 -196.1 -192.4
dimethyl(pentyl)azanium C7 H18 N+ 454.8 440.8 447.4 451.5
2,5-dicarboxy-1,4-benzoquinon-diate C8 H2 O6 -895.9 -920.1 -886.2
2,5-dicarboxy-1,4-benzoquinone C8 H4 O6 -856.5 -855.5 -849.9 -841.9
quinoxaline C8 H6 N2 261.1 275.8 259.7 257.0
ethynylbenzene C8 H6 327.3 12 327.8 338.3 318.2 317.1
1-[(Z)-[(5-nitrofuran-2- C8 H6 N4 O5 -193.7
dione
1-benzoselenophene C8 H6 Se 212.4 233.1 217.5 217.0
2-phenylacetonitrile C8 H7 N 206.0 213.5 196.9 192.7

∆ f H0 (kJ/mol)
4-methylbenzonitrile C8 H7 N 185.8 194.0 176.5 175.3
1-(4-chlorophenyl)ethanone C8 H7 ClO -121.6 -112.0 -120.3 -117.8
indole C8 H7 N 156.6±0.1 11 166.5 180.3 163.0 159.8
1H-arsindole C8 H7 As -12.0 11.5 -12.8 -14.4
1-phenylethanone C8 H8 O -86.7±0.1 11 -81.6 -75.3 -86.6 -85.1
phenyl acetate C8 H8 O2 -279.7 9 -277.9 -273.2 -280.7 -275.2
methyl benzoate C8 H8 O2 -287.9 11 -282.2 -275.7 -283.1 -279.1
methyl 2-hydroxybenzoate C8 H8 O3 -464.3 12 -442.5 -439.6 -444.5 -435.2

531
ethenylbenzene C8 H8 147.9±0.5 11 156.3 165.6 148.5 147.2
cyclooctatetraene C8 H8 297.1±1.2 12 313.0 315.3 300.0 298.4
4-methoxybenzaldehyde C8 H8 O2 -200.2 -194.9 -198.6
2-hydroxy-1-phenylethanone C8 H8 O2 -214.4 -207.1 -215.0 -213.9
1,3-dihydro-2-benzofuran C8 H8 O -30.1 9 -33.5 -21.9 -34.3 -33.9
3-methylbenzaldehyde C8 H8 O -69.9 9 -63.0 -74.5 -73.6
N-methyl-N-phenyl-formamide C8 H9 NO -67.8 -59.5 -68.8 -67.4
2,3-dihydro-1H-indole C8 H9 N 123.9 132.7 117.8 117.0
1-chloro-2,3-dimethylbenzene C8 H9 Cl -9.1 9 -12.0 -8.7 -20.0 -12.0
4-chloro-1,2-dimethylbenzene C8 H9 Cl -11.6 9 -11.8 -12.8 -24.2 -12.2
1,2-dimethoxybenzene C8 H10 O2 -223.3 11 -215.7 -208.6 -215.2 -208.9

∆ f H0 (kJ/mol)
2,4-dimethylphenol C8 H10 O -163.2±0.5 11 -158.1 -148.7 -160.8 -160.8
2,5-dimethylphenol C8 H10 O -161.6 11 -159.4 -150.5 -162.7 -160.3
1,3,7-trimethylpurine-2,6-dione C8 H10 N4 O2 -260.4 -255.6 -254.1 -248.8
ethylbenzene C8 H10 29.9 11 40.4 46.4 31.8 32.2
1,2-dimethylbenzene C8 H10 19.1 11 26.2 28.1 13.7 18.5

532
1-phenylethanol C8 H10 O -152.6 9 -130.5 -124.3 -135.3 -133.8
2-ethylphenol C8 H10 O -145.2 11 -142.0 -135.1 -147.5 -145.1
ethoxybenzene C8 H10 O -101.6±0.1 11 -104.8 -98.5 -109.7 -106.1
2-phenylethanol C8 H10 O -121.0 12 -119.4 -113.3 -123.9 -123.8
(3E,5E)-octa-1,3,5,7-tetraene C8 H10 234.0 12 235.2 234.1 220.9 220.0
4-ethylphenol C8 H10 O -144.1 11 -136.6 -148.3 -146.0
2,3-dimethylphenol C8 H10 O -156.7±1.0 11 -148.0 -160.3 -158.1
1-methoxy-2-methylbenzene C8 H10 O -100.2 -110.6 -108.0
1-methoxy-3-methylbenzene C8 H10 O -105.4 -100.3 -110.7 -107.6

∆ f H0 (kJ/mol)
1-methoxy-4-methylbenzene C8 H10 O -101.6 -95.7 -106.0 -103.4
2,4-dimethylaniline C8 H11 N 23.6±0.3 12 25.6 35.0 21.5 20.7
2,6-dimethylaniline C8 H11 N 25.4 12 23.8 31.0 17.5 16.6
N,N-dimethylaniline C8 H11 N 100.5 11 103.2 109.7 97.6 98.7
3,5-dimethylaniline C8 H11 N 22.0 12 29.2 34.3 20.9 20.4
N-ethylaniline C8 H11 N 52.0±14.6 11 71.0 77.1 64.2 64.2
2,4,6-trimethylpyridine C8 H11 N 23.1±4.4 12 24.0 26.0 15.3 16.1
N-methyl-1-phenylmethanamine C8 H11 N 96.4 101.9 91.6 89.7

533
2-ethylaniline C8 H11 N 35.9±3.7 12 41.6 34.8 34.1
1-ethyl-1-phenylhydrazine C8 H12 N2 199.6 204.7 195.6 193.9
(1E,5Z)-cycloocta-1,5-diene C8 H12 163.7 158.3 150.8 151.0
2-chloro-N,N-di(prop-2-enyl)acetamide C8 H12 ClNO -92.8 -86.6 -85.2 -81.0
(1Z,5Z)-cycloocta-1,5-diene C8 H12 101.4±0.5 12 113.7 109.9 100.6 101.6
(1Z,4Z)-cycloocta-1,4-diene C8 H12 101.1 12 112.8 107.7 99.5 99.6
4-ethenylcyclohex-1-ene C8 H12 65.1 12 85.7 81.1 71.5 72.5
(1Z,3Z)-cycloocta-1,3-diene C8 H12 101.1 12 93.8 81.8
1-propylcyclopent-1-ene C8 H14 -40.4 12 -34.8 -40.6 -47.4 -44.8
1,2,3-trimethylcyclopent-1-ene C8 H14 -40.4 12 -59.4 -64.0 -71.2 -69.7
1,5,5-trimethylcyclopent-1-ene C8 H14 -40.4 12 -56.6 -63.5 -69.6 -67.8

∆ f H0 (kJ/mol)
oct-1-yne C8 H14 82.3 12 97.7 89.1 81.9 85.9
oct-3-yne C8 H14 63.9 12 80.1 74.2 66.1 69.3
oct-4-yne C8 H14 70.0 12 75.8 70.9 62.7 63.2
3-ethyl-3-methylpent-1-yne C8 H14 70.0 12 77.6 69.7 62.6 65.5
cyclooctene C8 H14 -29.6±3.7 12 -3.6 -10.3 -16.7 -14.0
1-butyl-3-methylimidazol-3-ium C8 H15 N2 + 585.5 581.9 583.2 581.3
N-[(2S,3R,4R,5R,6R)-2,4,5-trihydroxy-6- C8 H15 NO6 -1126.3
534
N-[(2R,3S,4S,5S)-4,5,6-trihydroxy-2- C8 H15 NO5 -1019.7 -1008.2
octan-2-one C8 H16 O -321.6 12 -318.4 -329.0 -327.0 -323.0
octanoic acid C8 H16 O2 -555.4±1.0 11 -557.6 -567.6 -563.5 -558.2
4-methylpentan-2-yl acetate C8 H16 O2 -526.3 12 -546.3 -557.5 -552.3 -544.4
hexan-2-yl acetate C8 H16 O2 -546.3 -557.5 -552.3 -544.4
2,2,5,5-tetramethyltetrahydrofuran C8 H16 O -346.2 -355.0 -355.2 -348.6
cyclooctane C8 H16 -124.9±0.8 11 -105.3 -115.0 -117.5 -114.8
2-methylpropyl 2-methylpropanoate C8 H16 O2 -542.8±4.3 11 -513.4 -525.9 -520.0 -512.0
2-(2-ethoxyethoxy)ethyl acetate C8 H16 O4 -776.0 12 -755.4 -740.3
propylcyclopentane C8 H16 -148.0±0.2 11 -132.3 -142.2 -145.7 -141.0

∆ f H0 (kJ/mol)
1-ethyl-1-methylcyclopentane C8 H16 -154.9 12 -147.3 -156.8 -160.1 -156.4
(1S,2R)-1-ethyl-2-methylcyclopentane C8 H16 -168.3 12 -142.9 -152.6 -155.9 -151.9
(1R,2R)-1-ethyl-2-methylcyclopentane C8 H16 -162.3±8.6 11 -146.1 -156.1 -158.9 -155.3
(1S,3R)-1-ethyl-3-methylcyclopentane C8 H16 -168.3 12 -147.8 -157.1 -160.1 -156.7
(1S,3S)-1-ethyl-3-methylcyclopentane C8 H16 -168.3 12 -147.0 -156.7 -159.7 -155.9
1,1,2-trimethylcyclopentane C8 H16 -153.0±0.1 12 -154.1 -164.1 -167.2 -163.6
1,1,3-trimethylcyclopentane C8 H16 -157.8±6.7 12 -159.7 -169.5 -172.7 -168.9
(1R,2R,3S)-1,2,3-trimethylcyclopentane C8 H16 -188.7 12 -143.2 -152.8 -156.3 -152.0

535
(1R,3R)-1,2,3-trimethylcyclopentane C8 H16 -173.7±21.1 12 -150.3 -160.3 -163.2 -159.5
(1R,2S,3S)-1,2,3-trimethylcyclopentane C8 H16 -188.7 12 -159.2 -168.6 -171.4 -168.5
(1R,2S,4R)-1,2,4-trimethylcyclopentane C8 H16 -188.7 12 -151.3 -161.3 -164.4 -160.6
(1S,2R)-1,2,4-trimethylcyclopentane C8 H16 -158.8 9 -151.3 -161.3 -164.4 -160.6
(1S,2S)-1,2,4-trimethylcyclopentane C8 H16 -188.7 12 -157.1 -166.9 -169.7 -166.4
1-ethyl-3-methylcyclopentane C8 H16 -174.5 12 -147.1 -152.7 -155.8 -156.0
ethylcyclohexane C8 H16 -171.5±0.1 11 -156.3 -165.9 -169.3 -165.4
1,1-dimethylcyclohexane C8 H16 -180.9±0.1 11 -175.1 -184.4 -187.9 -184.4
(1R,2S)-1,2-dimethylcyclohexane C8 H16 -172.1±0.1 11 -165.5 -175.3 -178.5 -174.8
(1S,2S)-1,2-dimethylcyclohexane C8 H16 -179.9±0.1 11 -161.6 -171.4 -174.6 -171.0
(1R,3S)-1,3-dimethylcyclohexane C8 H16 -184.7±0.1 11 -176.8 -186.2 -189.3 -186.1

∆ f H0 (kJ/mol)
(1S,3S)-1,3-dimethylcyclohexane C8 H16 -176.5 11 -169.0 -178.7 -181.9 -178.3
(1S,4S)-1,4-dimethylcyclohexane C8 H16 -176.6 11 -169.1 -178.8 -182.0 -178.4
(1R,4R)-1,4-dimethylcyclohexane C8 H16 -184.5±0.1 11 -160.8 -170.8 -173.9 -170.2
oct-1-ene C8 H16 -82.3±1.2 11 -59.6 -70.3 -73.8 -70.4
(2Z)-oct-2-ene C8 H16 -89.5 12 -68.3 -78.2 -82.1 -78.8
(2E)-oct-2-ene C8 H16 -96.8±3.4 12 -73.5 -83.5 -87.2 -84.1
(3Z)-oct-3-ene C8 H16 -89.5 12 -78.7 -88.3 -92.6 -88.7
(3E)-oct-3-ene C8 H16 -94.5±0.1 12 -83.8 -93.3 -97.3 -94.1

536
(4Z)-oct-4-ene C8 H16 -89.5 12 -72.8 -83.6 -87.2 -83.2
(4E)-oct-4-ene C8 H16 -96.6±3.5 12 -78.6 -88.4 -92.1 -89.1
2-methylhept-1-ene C8 H16 -94.2±2.0 12 -76.7 -87.3 -90.6 -87.6
3-methylhept-1-ene C8 H16 -90.3 12 -73.3 -83.8 -87.4 -84.3
(4R)-4-methylhept-1-ene C8 H16 -88.2±1.0 12 -70.8 -81.6 -84.8 -81.8
6-methylhept-1-ene C8 H16 -91.3±1.4 12 -68.5 -79.1 -82.5 -79.6
(2Z)-3-methylhept-2-ene C8 H16 -105.3 12 -93.2 -102.1 -106.2 -103.3
(2E)-3-methylhept-2-ene C8 H16 -105.3 12 -92.4 -100.8 -104.9 -102.5

∆ f H0 (kJ/mol)
(2E)-6-methylhept-2-ene C8 H16 -101.1±0.6 12 -90.6 -99.8 -103.7 -101.0

537
3-methylideneheptane C8 H16 -97.2±0.3 12 -82.1 -92.6 -96.2 -93.1
3-ethylhex-1-ene C8 H16 -87.0±2.3 12 -70.1 -81.2 -84.5 -81.3
4-ethylhex-1-ene C8 H16 -86.9 12 -68.0 -78.6 -82.1 -79.0
2,3-dimethylhex-1-ene C8 H16 -97.9±0.3 12 -94.3 -105.4 -108.9 -105.7

∆ f H0 (kJ/mol)
2,4-dimethylhex-1-ene C8 H16 -101.6 12 -90.3 -100.9 -104.0 -101.5
3,5-dimethyl-1-hexene C8 H16 -96.9 12 -79.3 -90.6 -93.9 -90.7

538
(2Z)-3-ethylhex-2-ene C8 H16 -104.0 12 -91.4 -100.9 -104.6 -101.8
(2E)-3-ethylhex-2-ene C8 H16 -104.0 12 -90.9 -100.3 -104.1 -101.3
(2Z)-4-ethylhex-2-ene C8 H16 -99.8 12 -89.7 -99.1 -103.2 -100.2
(2E)-4-ethylhex-2-ene C8 H16 -99.8 12 -94.0 -103.8 -107.5 -104.7
(2Z)-3,4-dimethylhex-2-ene C8 H16 -109.7 12 -97.8 -107.4 -111.2 -108.6
(2E)-3,4-dimethylhex-2-ene C8 H16 -109.7 12 -98.9 -108.4 -112.2 -109.7

∆ f H0 (kJ/mol)
(2E)-4,4-dimethylhex-2-ene C8 H16 -96.2±12.7 12 -97.6 -107.3 -111.1 -108.4
(2E)-4,5-dimethylhex-2-ene C8 H16 -103.7±4.3 12 -106.8 -110.1 -107.7
3-ethyl-3-hexene C8 H16 -104.0 12 -83.3 -93.2 -96.8 -93.8
(3Z)-2,2-dimethylhex-3-ene C8 H16 -90.2±1.2 11 -85.0 -95.7 -98.9 -95.8
(3E)-2,2-dimethylhex-3-ene C8 H16 -108.6±1.3 11 -102.0 -111.7 -115.5 -112.8

539
4-methyleneheptane C8 H16 -92.8 12 -87.2 -98.6 -102.0 -97.9
2-methyl-3-methylenehexane C8 H16 -98.1 12 -88.5 -99.5 -102.6 -100.0
3-methyl-4-methylidenehexane C8 H16 -98.8 12 -88.1 -99.3 -102.5 -99.6
2-methyl-4-methylidenehexane C8 H16 -103.4 12 -95.9 -107.4 -110.6 -107.0

∆ f H0 (kJ/mol)
3-ethyl-2-methylpent-1-ene C8 H16 -100.5±0.3 11 -89.2 -99.2 -102.5 -100.1
3-ethyl-3-methylpent-1-ene C8 H16 -89.7 12 -84.5 -95.1 -98.8 -95.3
2,3,3-trimethylpent-1-ene C8 H16 -100.8 12 -100.3 -110.6 -114.1 -111.4
2,4,4-trimethylpent-1-ene C8 H16 -108.2±5.0 11 -103.9 -114.6 -117.8 -115.3

540
(2Z)-3-ethyl-4-methylpent-2-ene C8 H16 -101.2 12 -90.9 -99.9 -104.3 -101.2
(2E)-3-ethyl-4-methylpent-2-ene C8 H16 -100.3 12 -94.1 -103.5 -107.4 -104.5
2,4,4-trimethylpent-2-ene C8 H16 -105.7±1.4 11 -99.5 -108.9 -112.5 -110.3
(2Z)-3,4,4-trimethylpent-2-ene C8 H16 -93.7 12 -85.5 -97.1 -100.8 -95.9
(2E)-3,4,4-trimethylpent-2-ene C8 H16 -106.2±7.8 12 -101.5 -110.1 -114.4 -111.7
2,4-dimethyl-3-methylidenepentane C8 H16 -103.4 12 -93.3 -104.6 -107.7 -105.2
2-ethyl-3,3-dimethylbut-1-ene C8 H16 -101.6 12 -89.3 -99.7 -103.1 -100.3
1-chlorooctane C8 H17 Cl -238.3±0.8 11 -237.2 -244.4 -242.4 -238.4

∆ f H0 (kJ/mol)
1-bromooctane C8 H17 Br -185.7±5.1 11 -209.2 -206.2 -198.3 -192.2
1-fluorooctane C8 H17 F -386.9 12 -394.5 -405.9 -403.1 -397.0
N,N-dimethylcyclohexanamine C8 H17 N -66.9 -75.8 -75.7 -73.3
N,N-diethylbutanamide C8 H17 NO -328.1 -338.2 -334.9 -328.9
3-amino-5-morpholinomethyl-2- C8 H17 N3 O3 -387.0
oxazolidinone
octan-1-ol C8 H18 O -356.6±0.9 11 -355.4 -365.9 -364.3 -359.9
(2R)-2-ethylhexan-1-ol C8 H18 O -365.3 11 -354.0 -365.0 -362.9 -357.8

541
(2R)-octan-2-ol C8 H18 O -374.9±2.1 12 -375.2 -385.5 -384.2 -379.4
octane C8 H18 -208.7±0.1 11 -202.1 -213.2 -214.4 -210.4
3-methylheptane C8 H18 -212.5 12 -205.1 -217.0 -217.7 -213.6
2,2,4-trimethylpentane C8 H18 -224.0 11 -217.6 -230.6 -230.9 -227.1
1-butoxybutane C8 H18 O -333.0±0.3 11 -333.3 -342.4 -340.0 -334.4
2-methyl-2-[(2-methylpropan-2- C8 H18 O -362.9±1.6 11 -369.3 -380.8 -378.6 -370.9
yl)oxy]propane
2-tert-butyldisulfanyl-2-methylpropane C8 H18 S2 -200.4±0.8 11 -211.0 -212.9 -216.6 -212.3
2-tert-butylsulfanyl-2-methylpropane C8 H18 S -188.7±0.2 11 -193.8 -202.2 -203.7 -198.5
1-butylsulfanylbutane C8 H18 S -167.3±0.4 11 -166.1 -171.3 -172.9 -170.3
1-ethoxy-2-(2-ethoxyethoxy)ethane C8 H18 O3 -580.0 12 -588.7 -593.4 -583.4 -576.7

∆ f H0 (kJ/mol)
1,2-bis(2-methoxyethoxy)ethane C8 H18 O4 -676.0 12 -690.6 -695.3 -679.8 -672.2
1-(butylsulfinyl)butane C8 H18 OS -283.0 -283.8 -287.3 -284.6
2-methylheptane C8 H18 -215.4±0.1 11 -208.1 -219.9 -220.7 -216.7
4-methylheptane C8 H18 -212.0±0.1 11 -186.0 -198.9 -199.3 -194.7
3-ethyl-3-methylpentane C8 H18 -214.9±0.1 11 -198.6 -211.1 -212.2 -207.3
3-ethylhexane C8 H18 -210.7 11 -187.2 -200.5 -201.0 -196.2
3-ethyl-2-methylpentane C8 H18 -212.2±1.0 11 -199.2 -212.3 -212.6 -208.4
2,2-dimethylhexane C8 H18 -224.6±0.1 11 -207.6 -219.4 -220.2 -214.8

542
2,3-dimethylhexane C8 H18 -213.8 11 -206.8 -220.2 -221.0 -215.8
2,3,3-trimethylpentane C8 H18 -217.8±1.3 11 -211.4 -224.1 -224.7 -220.5
2,2,3,3-tetramethylbutane C8 H18 -225.8±0.2 11 -234.0 -234.6
N-butylbutan-1-amine C8 H19 N -156.6 11 -149.4 -160.2 -158.8 -156.5
dibutyl hydrogen phosphite C8 H19 O3 P -874.1 -867.8 -869.3 -867.1

∆ f H0 (kJ/mol)
tetraethylazanium C8 H20 N+ 432.1 417.1 421.9 428.1
N-(diethylsulfamoyl)-N-ethylethanamine C8 H20 N2 O2 S -441.2 -432.8 -435.7
tetraethoxysilane C8 H20 O4 Si -1356.0 9 -1362.1
isoquinoline C9 H7 N 207.1±2.2 11 208.7 222.5 202.4 200.3
quinoline C9 H7 N 200.5 11 204.1 218.2 197.8 196.2
quinolin-8-ol C9 H7 NO 21.5 12 2.1 18.0 -0.7 0.5
2-acetyloxybenzoic acid C9 H8 O4 -634.2 -630.9 -633.6 -624.5
(E)-3-phenylprop-2-enal C9 H8 O 28.9 36.5 22.2 21.9

543
(Z)-3-phenylprop-2-enal C9 H8 O 44.1 51.0 37.2 38.0
1H-indene C9 H8 163.4±0.1 11 168.1 180.5 159.9 158.2
2-methyl-1-benzothiophene C9 H8 S 119.5 9 128.6 146.2 125.6 122.3
2-methyl-1-benzofuran C9 H8 O -8.2±0.1 12 -34.1 -21.5 -38.3
prop-1-en-2-ylbenzene C9 H10 118.5±0.3 12 125.1 132.6 115.5 114.9
1-phenylpropan-2-one C9 H10 O -94.4 -90.1 -100.6 -99.8
1-phenylpropan-1-one C9 H10 O -97.6 -93.4 -104.5 -102.4
ethyl benzoate C9 H10 O2 -326.0 9 -315.1 -309.2 -317.9 -312.4
1-(4-methylphenyl)ethanone C9 H10 O -113.2 -114.9 -120.3 -118.5
ethyl 2-hydroxybenzoate C9 H10 O3 -506.1 -500.6 -507.2 -498.7
2,3-dihydro-1H-indene C9 H10 60.6±0.2 11 65.9 75.3 57.3 57.8

∆ f H0 (kJ/mol)
(1Z)-prop-1-en-1-ylbenzene C9 H10 121.3 12 132.6 139.9 122.5 122.9
prop-2-en-1-ylbenzene C9 H10 138.0 12 144.2 150.3 133.5 132.7
1-ethenyl-3-methylbenzene C9 H10 115.5 12 124.3 132.1 114.5 113.6
1-ethenyl-2-methylbenzene C9 H10 118.4 12 127.0 134.8 117.1 116.8
(1E)-prop-1-en-1-ylbenzene C9 H10 125.5 12 125.1 133.3 115.8 114.8
2-phenylpropanal C9 H10 O 1320.2
[(E)-prop-1-enyl]benzene C9 H10 117.2 12 125.1 114.8
(2S)-2-amino-3-phenylpropanoic acid C9 H11 NO2 -312.9 11 -303.5 -300.9 -307.0 -303.7

544
tyrosine C9 H11 NO3 -483.7 -480.6 -484.9 -479.4
(1-methylethyl)benzene C9 H12 4.0 11 10.3 13.6 -0.3 0.1
1,3,5-trimethylbenzene C9 H12 -15.9 11 -13.6 -9.6 -24.4 -23.9
2-propan-2-ylphenol C9 H12 O -178.7±5.0 11 -170.7 -165.9 -178.3 -174.9
3-phenylpropan-1-ol C9 H12 O -156.0 9 -137.7 -132.9 -143.9 -143.4
3-phenylpropane-1-thiol C9 H12 S 51.4 42.0 46.2
1,2,4-trimethylbenzene C9 H12 -13.8 11 -7.7 -2.2 -17.4 -17.0
1-ethyl-2-methylbenzene C9 H12 1.3 11 5.3 10.1 -4.2 -3.6
1-ethyl-3-methylbenzene C9 H12 -1.8 11 4.2 8.2 -6.1 -5.6
1-ethyl-4-methylbenzene C9 H12 -3.2 11 4.2 8.8 -5.5 -5.0
1,2,3-trimethylbenzene C9 H12 -8.1±2.8 11 -3.3 2.5 -12.6 -12.4

∆ f H0 (kJ/mol)
propylbenzene C9 H12 7.9 11 14.7 18.3 4.3 5.3
1-phenylpropan-1-ol C9 H12 O -159.4 9 -148.3 -152.7
N,N-dimethyl-1-phenylmethanamine C9 H13 N 85.5 89.5 79.6 78.7
3-butylpyridine C9 H13 N 46.8 47.7 38.0 38.6
1,3-diacetyloxypropan-2-yl acetate C9 H14 O6 -1250.1±4.4 11 -1154.2
non-1-yne C9 H16 62.0±0.4 11 72.9 65.0 57.6 59.8
1-butylcyclopent-1-ene C9 H16 -61.2 12 -53.7 -61.5 -68.8 -65.1
1-methyl-4-(propan-2-yl)cyclopent-1-ene C9 H16 -61.2 12 -72.3 -79.9 -86.3 -84.9

545
3-methyl-1-(propan-2-yl)cyclopent-1-ene C9 H16 -61.2 12 -67.1 -75.9 -82.2 -79.6
non-2-yne C9 H16 43.2 12 66.1 59.2 50.7 54.6
non-3-yne C9 H16 43.2 12 63.7 55.7 46.8 51.7
non-4-yne C9 H16 49.4 12 55.8 49.8 41.2 44.6
7-methyloct-3-yne C9 H16 49.4 12 55.0 47.5 39.1 43.4
2,6-dimethylhept-3-yne C9 H16 49.4 12 40.5 32.8 24.7 28.4
5,5-dimethylhept-3-yne C9 H16 49.4 12 40.4 35.3 27.0
1-dimetoxyethylene-3-methyl-imidazolium C9 H17 N2 O2 + 330.3 328.7 338.2 338.2
nonanoic acid C9 H18 O2 -577.5±0.4 11 -577.7 -588.9 -585.2 -579.6
2,2,4,4-tetramethylpentan-3-one C9 H18 O -344.8 12 -344.3 -358.6 -356.0 -350.3
2,6-dimethylheptan-4-one C9 H18 O -357.6 11 -349.4 -362.2 -360.3 -354.8

∆ f H0 (kJ/mol)
nonan-5-one C9 H18 O -344.9 11 -331.9 -345.8 -343.3 -338.5
methyl octanoate C9 H18 O2 -533.9 11 -539.8 -551.4 -546.3 -539.5
butylcyclopentane C9 H18 -168.3 12 -151.0 -163.0 -166.9 -161.1
(2-methylpropyl)cyclopentane C9 H18 -173.9 12 -161.4 -173.0 -176.6 -171.8
butan-2-ylcyclopentane C9 H18 -173.9 12 -154.8 -166.6 -170.1 -165.5
(2-methyl-2-propanyl)cyclopentane C9 H18 -177.4 12 -162.2 -173.2 -176.3 -173.0
1-methyl-1-propylcyclopentane C9 H18 -153.4 12 -157.5 -169.3 -173.2 -168.3
(1S,2R)-1-methyl-2-propylcyclopentane C9 H18 -188.9 12 -153.6 -165.2 -168.7 -172.4

546
(1S,2S)-1-methyl-2-propylcyclopentane C9 H18 -188.9 12 -167.3 -178.4 -181.9 -177.9
(1S,3R)-1-methyl-3-propylcyclopentane C9 H18 -188.9 12 -165.9 -177.0 -180.5 -176.2
(1S,3S)-1-methyl-3-propylcyclopentane C9 H18 -188.9 12 -153.6 -161.8 -165.4 -160.0
1-methyl-1-(propan-2-yl)cyclopentane C9 H18 -158.7 12 -167.2 -179.0 -182.5 -178.3
(1R,2R)-1-methyl-2-(propan-2- C9 H18 -194.2 12 -156.5 -168.0 -171.5 -167.0
yl)cyclopentane
(1S,2R)-1-methyl-2-(propan-2- C9 H18 -194.2 12 -171.6 -183.0 -186.0 -182.4
yl)cyclopentane
(1R,3S)-1-methyl-3-(propan-2- C9 H18 -194.2 12 -170.1 -182.1 -185.3 -180.7
yl)cyclopentane
∆ f H0 (kJ/mol)
(1R,3R)-1-methyl-3-(propan-2- C9 H18 -194.2 12 -175.2 -184.2 -187.5 -185.7
yl)cyclopentane
1,1-diethylcyclopentane C9 H18 -153.4 12 -163.2 -174.7 -178.0 -173.9
(1R,2S)-1,2-diethylcyclopentane C9 H18 -188.9 12 -155.2 -166.7 -170.4 -165.7
(1S,2S)-1,2-diethylcyclopentane C9 H18 -188.9 12 -167.0 -178.7 -181.8 -177.9
(1R,3S)-1,3-diethylcyclopentane C9 H18 -188.9 12 -167.8 -178.6 -182.0 -178.2
(1S,3S)-1,3-diethylcyclopentane C9 H18 -188.9 12 -167.4 -178.4 -181.9 -177.7
(2R)-2-ethyl-1,1-dimethylcyclopentane C9 H18 -173.7 12 -165.7 -177.1 -180.4 -176.8

547
(3R)-3-ethyl-1,1-dimethylcyclopentane C9 H18 -173.7 12 -180.7 -192.2 -195.7 -191.6
(1R,2S)-1-ethyl-1,2-dimethylcyclopentane C9 H18 -173.7 12 -167.0 -178.0 -181.8 -177.7
(1R,2R)-1-ethyl-1,2-dimethylcyclopentane C9 H18 -173.7 12 -163.8 -175.5 -178.7 -174.8
(1S,2R,4S)-4-ethyl-1,2- C9 H18 -209.3 12 -170.6 -182.2 -185.5 -181.4
(1S,2R,4R)-4-ethyl-1,2- C9 H18 -209.3 12 -172.2 -183.8 -187.3 -183.0
1-bromononane C9 H19 Br -202.8 12 -228.7 -227.5 -220.0 -213.6
1-fluorononane C9 H19 F -407.6 12 -414.6 -427.1 -424.8 -418.5
1,1,3,3-tetraethylurea C9 H20 N2 O -316.4 11 -313.6 -325.5 -320.8 -312.2
nonane C9 H20 -228.7±0.4 11 -222.2 -234.4 -236.1 -231.8

∆ f H0 (kJ/mol)
2-methyloctane C9 H20 -235.4±0.8 12 -228.3 -241.1 -242.3 -238.1
nonan-1-ol C9 H20 O -377.6±1.0 11 -375.7
N,N-dipropylpropan-1-amine C9 H21 N -161.0 11 -166.4 -164.7
tripropyl phosphate C9 H21 O4 P -1231.4
pentamethyl-propylguanidinium C9 H22 N3 484.4 474.1 479.9 483.8
1,2,3,4,5,6,7,8-octafluoronaphthalene C10 F8 -1293.9 -1281.6 -1278.4 -1245.0
1-bromonaphthalene C10 H7 Br 182.0 12 155.8 178.6 159.8 160.8
1-chloronaphthalene C10 H7 Cl 119.8 11 114.8 133.5 111.6 111.1

548
2-chloronaphthalene C10 H7 Cl 128.6±12.4 11 114.4 133.3 111.6 110.7
4-(1H-1,3-benzodiazol-2-yl)-1,3-thiazole C10 H7 N3 S 310.3 336.0 315.6 308.3
azulene C10 H8 286.0±5.3 11 300.8 316.9 293.9 292.5
naphthalene C10 H8 150.5±0.2 11 155.7 171.3 146.3 144.7
naphthalen-1-amine C10 H9 N 132.8 11 160.7 177.8 154.2 150.6
naphthalen-2-amine C10 H9 N 134.3 11 158.3 174.6 150.6 147.9
1-methylisoquinoline C10 H9 N 196.0 12 172.3 179.1 158.0 162.7
2-methylquinoline C10 H9 N 177.0 12 162.4 175.2 154.1 153.1
2,3-dimethylquinoxaline C10 H10 N2 182.0 164.9 175.8
monoethyl phthalate C10 H10 O4 -675.9
1,4-bis(ethenyl)benzene C10 H10 212.8 9 223.1 210.1

∆ f H0 (kJ/mol)
1-methyl-1H-indene C10 H10 132.6±14.9 12 141.7 130.1
2-methyl-1H-indene C10 H10 126.8±16.8 12 131.0 119.3
1,2,3,4-tetrahydronaphthalene C10 H12 26.2±0.4 11 31.5 38.6 20.3 21.3
1-methoxy-4-[(E)-prop-1-enyl]benzene C10 H12 O -41.5 12 -27.9 -42.3
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)- C10 H13 N5 O4 -474.6
3-(1-methylpyrrolidin-2-yl)pyridine C10 H14 N2 139.0 141.1 132.4 131.5
1,2,3,4-tetramethylbenzene C10 H14 -37.4±6.2 12 -32.0 -27.4 -43.2 -38.9

549
tert-butylbenzene C10 H14 -22.1±0.8 11 -16.4 -14.4 -28.8 -27.8
1,2,4,5-tetramethylbenzene C10 H14 -45.8±1.8 12 -28.0 -44.3 -38.4 -37.4
2-tert-butylphenol C10 H14 O -199.3 12 -192.4 -202.1 -198.2
2-methyl-5-propan-2-ylphenol C10 H14 O -207.3 12 -203.7 -213.6 -210.2
1-methyl-4-propan-2-ylbenzene C10 H14 -29.0 12 -23.8 -18.9 -33.5 -35.3
N,N-diethylpyridine-3-carboxamide C10 H14 N2 O -87.4 -87.4 -93.3 -89.8
butylbenzene C10 H14 -12.7±0.8 11 -5.6 -2.8 -17.2 -16.2
N,N-diethylaniline C10 H15 N 40.2 9 50.6 55.0 41.3 43.1
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one C10 H16 O -264.0±6.1 11 -266.0 -275.1 -279.5 -274.5
trans-decahydronaphthalene C10 H18 -182.1 11 -173.1 -182.4 -189.0 -185.5

∆ f H0 (kJ/mol)
(1S,4S)-1,3,3-trimethyl-2- C10 H18 O -327.4 -335.8 -339.6 -333.4
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene C10 H18 -170.8±3.2 11 -161.5 -171.1 -177.8 -174.1
1,10-dichlorodecane C10 H20 Cl2 -295.1 12 -313.1 -314.5 -309.6
[(2S)-2-ethylhexyl] acetate C10 H20 O2 -570.0 12 -574.3 -588.3 -583.6 -575.1
1-bromodecane C10 H21 Br -223.4 12 -249.3 -248.8 -241.7 -235.0
1-fluorodecane C10 H21 F -428.2 12 -434.7 -448.4 -446.5 -439.8
decane C10 H22 -249.5 11 -242.3 -255.7 -257.7 -253.2

550
3-methyl-1-(3-methylbutoxy)butane C10 H22 O -374.2 12 -384.4 -397.4 -394.7 -388.7
1-pentoxypentane C10 H22 O -374.1±0.1 12 -373.8 -385.2 -383.7 -377.4
decan-1-ol C10 H22 O -402.7±10.5 11 -395.8 -408.3 -407.5 -403.0
decane-1-thiol C10 H22 S -211.1±0.3 11 -209.6 -217.1 -219.0 -216.4
2-methylnonane C10 H22 -257.7±2.1 11 -248.3 -262.4 -264.0 -259.5
pentamethyl-butylguanidinium C10 H24 N3 463.0 456.8 461.0
1-methylnaphthalene C11 H10 114.1±2.5 12 129.5 135.4 110.2 117.1
2-methylnaphthalene C11 H10 111.1±4.7 11 122.0 134.0 111.0 109.5
tryptophan C11 H12 N2 O2 -230.6 -233.2

∆ f H0 (kJ/mol)
ethyl (E)-3-phenylprop-2-enoate C11 H12 O2 -247.4 -241.1 -253.7 -249.2
3-methylbut-2-en-2-ylbenzene C11 H14 73.6 78.0 60.2 60.2
1-methyl-1,2,3,4-tetrahydronaphthalene C11 H14 -7.9 9 6.9
2-methyl-N-(phenylmethyl)propan-2-amine C11 H17 N 5.5 7.0 -5.2 -5.2
1-methyl-2-[(E)-2-thiophen-2-ylethenyl]-5,6- C11 H20 N2 S 266.3
undecanenitrile C11 H21 N -112.8 12 -102.1 -114.4 -119.4 -117.3
methyl decanoate C11 H22 O2 -574.3±0.8 11 -580.0 -589.6 -582.2

551
1-fluoroundecane C11 H23 F -448.8 12 -454.8 -469.7 -468.2 -461.2
undecane C11 H24 -270.6±0.2 11 -262.3 -277.0 -279.4 -274.6
2-methyldecane C11 H24 -275.6 12 -268.5 -283.7 -285.7 -280.9
1,3,4,6,7,9-hexachloro-dibenzofuran C12 H2 Cl6 O -125.9
1,2,4,6,7,9-hexachloro-dibenzofuran C12 H2 Cl6 O -122.3
2,3,4,6,2’,4’,6’-heptachloro-biphenyl C12 H3 Cl7 -67.5
1,2,3,8,9-pentachloro-dibenzo[1,4]dioxine C12 H3 Cl5 O2 -210.6
1,2,4,6,8-pentachloro-dibenzo[1,4]dioxine C12 H3 Cl5 O2 -215.6
2,3,4,6,8-pentachloro-dibenzofuran C12 H3 Cl5 O -107.2

∆ f H0 (kJ/mol)
3,4,5,3’,4’,5’-hexachloro-biphenyl C12 H4 Cl6 -18.9
2,4,5,2’,4’,5’-hexachloro-biphenyl C12 H4 Cl6 -27.2
1,2,7,8-tetrachloro-dibenzo[1,4]dioxine C12 H4 Cl4 O2 -188.4
1,2,3,8-tetrachlorooxanthrene C12 H4 Cl4 O2 -186.8
1,2,4,8-tetrachloro-dibenzo[1,4]dioxine C12 H4 Cl4 O2 -187.5
1,2,3,7-tetrachloro-dibenzofuran C12 H4 Cl4 O -86.1

552
1,2,8-trichloro-dibenzo[1,4]dioxine C12 H5 Cl3 O2 -159.9
1,2,6-trichloro-dibenzofuran C12 H5 Cl3 O -53.9
1,2,4-trichloro-dibenzofuran C12 H5 Cl3 O -51.3 -31.6
1,3,7-trichloro-dibenzofuran C12 H5 Cl3 O -63.6 -50.9 -45.3

∆ f H0 (kJ/mol)
1,4,9-trichloro-dibenzofuran C12 H5 Cl3 O -37.6 -17.6
1,4,6-trichloro-dibenzofuran C12 H5 Cl3 O -53.9
2,3,4,4’-tetrachloro-biphenyl C12 H6 Cl4 81.2
dichlorodibenzodioxin C12 H6 Cl2 O2 -124.4
dichlorodibenzofuran C12 H6 Cl2 O -21.5 -14.6 -9.9
1,6-dichloro-dibenzofuran C12 H6 Cl2 O -23.9 -17.3 -12.4

553
1,4-dichloro-dibenzofuran C12 H6 Cl2 O -22.2 6.1 -15.6
2,8-dichloro-dibenzofuran C12 H6 Cl2 O -23.7 6.9 -16.4 -11.6
1,7-dichloro-dibenzofuran C12 H6 Cl2 O -29.0 -22.4 -17.6
2,4,4’-trichloro-biphenyl C12 H7 Cl3 99.6 12 100.4
3,4,4’-trichloro-biphenyl C12 H7 Cl3 72.0 90.0
phenazine C12 H8 N2 328.8 11 331.1 355.8 326.8 324.8
4,4’-dichloro-biphenyl C12 H8 Cl2 120.9 12 103.9 115.2
1,2-dihydroacenaphthylene C12 H10 155.3±0.6 11 163.5 180.2 151.3 149.9
phenoxybenzene C12 H10 O 49.4±4.4 11 52.9 68.9 43.7 50.0

∆ f H0 (kJ/mol)
phenylsulfonylbenzene C12 H10 SO2 -88.4 -49.5 -87.6 -90.0
phenylsulfinylbenzene C12 H10 SO 131.9 160.5 129.4 128.7
phenylsulfanylbenzene C12 H10 S 226.6 250.5 221.8
naphthalen-2-yl acetate C12 H10 O2 -197.7 -204.5 -200.4
naphthalen-1-yl acetate C12 H10 O2 -200.4 -207.4 -202.9
[chloro(phenoxy)phosphoryl]oxybenzene C12 H10 ClO3 P -658.9
chloro(diphenyl)phosphane C12 H10 ClP 109.6 137.2 109.2 113.0
1,1’-biphenyl C12 H10 180.8±2.0 11 185.2 203.7 175.7 174.2

554
phenoxyphosphonoyloxybenzene C12 H11 O3 P -534.8
2-ethylnaphthalene C12 H12 93.2±3.8 12 101.6 114.6 89.1 88.2
1-ethylnaphthalene C12 H12 95.2±2.5 12 104.8 117.9 92.8 91.0
cyclohexylbenzene C12 H16 -18.1±2.4 11 4.6 6.4 -11.3 -9.4
N-butyl-N-phenylacetamide C12 H17 NO -178.0 -187.3 -182.7
N,N-diethyl-3-methylbenzamide C12 H17 NO -176.4
1,2,3,4,5,6-hexamethylbenzene C12 H18 -77.4 11 -69.7 -64.1 -81.7
dodecanenitrile C12 H23 N -133.5 12 -122.2 -135.7 -141.1 -138.7
dicyclohexylphosphine C12 H23 P -175.0 -183.3
1-bromododecane C12 H25 Br -268.2±3.0 11 -289.4 -291.3 -277.7
1-fluorododecane C12 H25 F -469.4 12 -474.9 -491.0 -489.9 -482.6

∆ f H0 (kJ/mol)
dodecane C12 H26 -290.3±0.8 11 -282.5 -298.3 -301.0 -296.0
dodecan-1-ol C12 H26 O -437.6±1.8 11 -436.0 -450.9 -450.9 -445.8
dodecane-1-thiol C12 H26 S -253.2 12 -249.7 -259.7 -259.1
N,N-dibutylbutan-1-amine C12 H27 N -225.4±10.7 12 -229.5
tributyl phosphate C12 H27 O4 P -1291.2
1-(4-isothiocyanatophenoxy)-4-nitrobenzene C13 H8 N2 O3 S 173.2
acridine C13 H9 N 272.4±2.1 11 281.1 302.6 270.3 268.1
acridophosphine C13 H9 P 295.5 290.4 287.2

555
9H-fluorene C13 H10 181.7±6.1 11 192.6 215.1 182.8 180.6
di(phenyl)methanone C13 H10 O 56.9±2.1 11 58.2 73.9 48.6 49.7
phenyl benzoate C13 H10 O2 -142.9 -143.3
ethyl naphthalene-2-carboxylate C13 H12 O2 -249.6 -256.8 -251.7
ethyl naphthalene-1-carboxylate C13 H12 O2 -236.8 -243.4 -238.0
phenylmethylbenzene C13 H12 153.6±13.2 11 173.6 188.7 160.8 159.3
2,6-ditert-butylpyridine C13 H21 N -94.9 -112.7 -110.6
methyl dodecanoate C13 H26 O2 -614.9±2.6 11 -620.1
tridecane C13 H28 -311.8 12 -302.5 -319.4
anthracene-9,10-dione C14 H8 O2 -88.7±11.3 11 -79.4 -57.2 -85.4 -81.1
9-bromoanthracene C14 H9 Br 238.1 270.2 239.0

∆ f H0 (kJ/mol)
9-chloroanthracene C14 H9 Cl 195.1 224.0 190.1 188.8
anthracene C14 H10 229.6±1.7 11 235.7 260.3 224.0 221.0
phenanthrene C14 H10 205.4±3.6 11 212.3 236.9 200.5 197.9
2-(phenylmethyl)benzoic acid C14 H12 O2 -190.9
phenylmethyl benzoate C14 H12 O2 -191.0 12 -170.4 -153.6
benzyloxymethylbenzene C14 H14 O 19.3 12 30.7 51.5 26.5 26.7
1-fluorotetradecane C14 H29 F -510.7 12 -515.1 -533.4 -533.2 -525.3
anthracene-9-carbonitrile C15 H9 N 363.3 388.8 348.5 344.6

556
(1R,2S,4R)-1-ethyl-2,4-diisopropyl-1- C15 H30 -317.1 12 -317.6
methyl-cyclohexane
pentadecane C15 H32 -353.1 12 -342.6 -362.0 -365.9 -360.0
pyrene C16 H10 225.5±0.4 11 227.4 261.3 217.1 213.9
fluoranthene C16 H10 289.0±0.1 11 289.6 319.4 276.6 272.8
1-phenylnaphthalene C16 H12 247.0 12 306.1
1-bromohexadecane C16 H33 Br -348.7±2.1 11 -369.7
hexadecane C16 H34 -374.4±0.4 11 -362.8 -381.5
11H-benzo[b]fluorene C17 H12 259.1 244.1 240.9
triphenylene C18 H12 241.0 12 272.3 258.8 255.8
tetracene C18 H12 301.7±14.6 12 323.2 356.5

∆ f H0 (kJ/mol)
dibenzo[a,i]phenazine C20 H12 N2 457.0
dibenzo[b,i]phenazine C20 H12 N2 509.0 498.6
dibenzo[a,h]phenazine C20 H12 N2 416.4 406.4
dibenzo[a,c]phenazine C20 H12 N2 418.8 408.6

557
Validation of G3/05 test set
558
Table S11: Compounds from the G3/05 test set, 1 experimental enthalpy of formation and those calculated in this work.
Compound IUPAC name Formula CAS Exp. Calc.
LiH lithium hydride LiH 7580-67-8 140.0(0.9) 137.3

CH methylidyne CH 3315-37-5 596.0(0.3) 591.4
CH2 (3 B1 ) carbene CH2 2465-56-7 391.2(1.2) 389.7
CH3 methyl CH3 2229-07-4 146.1(0.5) 144.4
CH4 methane CH4 74-82-8 -74.6(0.2) -74.8

NH λ 1 -azane HN 13774-92-0 354.0(3.5) 355.7
NH2 amino NH2 17655-31-1 186.8(2.7) 186.1
559
NH3 azane NH3 7664-41-7 -45.9(0.1) -42.5

H2 O oxidane H2 O 7732-18-5 -241.8 -240.1
FH hydrogen fluoride HF 7664-39-3 -272.9(0.5) -273.6

SiH2 (1 A1 ) λ 2 -silane SiH2 13825-90-6 272.8(2.9) 263.8
SiH3 λ 3 -silane SiH3 13765-44-1 200.4(2.5) 196.3
SiH4 silane H4 Si 7803-62-5 34.3 30.1
PH2 phosphino radical PH2 13765-43-0 138.5(0.4) 137.2

PH3 phosphane H3 P 7803-51-2 5.4 11.7
H2 S hydrogen sulfide H2 S 7783-06-4 -20.6(0.1) -19.4
HCl hydrogen chloride HCl 7647-01-0 -92.3(0.1) -90.4
LiF lithium fluoride LiF 7789-24-4 -338.0(4.0) -337.2
HC≡CH acetylene C2 H2 74-86-2 227.5(0.7) 228.3

CH2 =CH2 ethene C2 H4 74-85-1 52.4(0.1) 51.9
CH3 CH3 ethane C2 H6 74-84-0 -83.9(0.1) -83.6
CN cyano-radical CN 2074-87-5 438.3(0.9) 442.3
HCN formonitrile HCN 74-90-8 133.0(2.5) 128.1
CO carbon monoxide CO 630-08-0 -110.5 -114.6

CHO methanone CHO 2597-44-6 42.5(0.9) 38.8
CH2 O methanal CH2 O 50-00-0 -108.7(0.1) -112.1
560
CH3 OH methanol CH4 O 67-56-1 -200.9(0.1) -201.2
N2 molecular nitrogen N2 7727-37-9 0.0 -1.4

N2 H4 hydrazine N2 H4 302-01-2 95.4 100.7
NO nitric oxide NO 10102-43-9 90.6(0.5) 89.0
O2 molecular oxygen O2 7782-44-7 0.0 0.9
H2 O2 hydrogen peroxide H2 O 2 7722-84-1 -136.1(0.1) -132.6

F2 molecular fluorine F2 7782-41-4 0.0 3.2
CO2 carbon dioxide CO2 124-38-9 -393.5(0.1) -397.5
S2 disulfur S2 23550-45-0 128.5(0.1) 130.3
Cl2 molecular chlorine Cl2 7782-50-5 0.0 2.4
NaCl sodium chloride NaCl 7647-14-5 -181.7(0.6) -181.0

SO sulfur monoxide OS 13827-32-2 5.7(0.9) 5.9
ClF chlorine fluoride ClF 7790-89-8 -51.9(2.8) -56.1
Si2 H6 disilane Si2 H6 1590-87-0 80.2(0.2) 72.2
CH3 Cl chloromethane CH3 Cl 74-87-3 -82.9(1.9) -81.6
CH3 SH methanethiol CH4 S 74-93-1 -22.9(0.2) -22.7

HOCl hypochlorous acid HOCl 7790-92-3 -76.6(2.4) -74.3
SO2 sulfur dioxide SO2 7446-09-5 -296.9(0.1) -291.8
561
AlF3 trifluoroalumane AlF3 7784-18-1 -1207.7(2.7) -1212.5
AlCl3 trichloroalumane AlCl3 7446-70-0 -584.2(0.7) -591.1

CF4 tetrafluoromethane CF4 75-73-0 -930.6(5.6) -933.4
Ccl4 tetrachloromethane CCl4 56-23-5 -95.8(0.1) -98.8
CS2 carbon disulfide CS2 75-15-0 117.0(0.2) 104.1
SiF4 tetrafluorosilane SiF4 7783-61-1 -1615.0(0.1) -1614.6

SiCl4 tetrachlorosilane Cl4 Si 10026-04-7 -661.3(2.9) -661.2
N2 O nitrous oxide N2 O 10024-97-2 81.9(0.2) 79.5
NOCl nitrosyl chloride NClO 2696-92-6 51.8(0.1) 54.8
NF3 nitrogen trifluoride NF3 7783-54-2 -132.1(0.1) -134.5
PF3 trifluorophosphane PF3 7783-55-3 -958.2(0.5) -951.7

O3 ozone O3 10028-15-6 142.7 143.0
F2 O difluorine monoxide F2 O 7783-41-7 24.6(0.1) 26.7
ClF3 trifluoro-λ 3 -chlorane ClF3 7790-91-2 -160.3(2.0) -161.7
CF2 =CF2 1,1,2,2-tetrafluoroethene C2 F4 116-14-3 -658.7(0.2) -672.3
CF3 CN 2,2,2-trifluoroacetonitrile C2 F3 N 353-85-5 -496.6(1.8) -500.2

CH3 C≡CH (propyne) prop-1-yne C3 H4 74-99-7 184.8(0.2) 185.1
C3 H4 (cyclopropene) cyclopropene C3 H4 2781-85-3 277.1(0.1) 284.0
562
CH3 CH=CH2 (propylene) prop-1-ene C3 H6 115-07-1 20.0(0.2) 25.5
C3 H6 (cyclopropane) cyclopropane C3 H6 75-19-4 53.3(0.1) 54.1

C3 H8 (propane) propane C3 H8 74-98-6 -104.4(0.4) -104.1
C4 H6 (1,3-butadiene) buta-1,3-diene C4 H6 106-99-0 109.8(0.4) 110.8
C4 H6 (cyclobutene) cyclobutene C4 H6 822-35-5 156.6(0.1) 162.4
C4 H8 (cyclobutane) cyclobutane C4 H8 287-23-0 28.3(0.4) 28.3

C4 H8 (isobutene) 2-methylprop-1-ene C4 H8 115-11-7 -17.0(0.2) -16.9
C4 H10 (butane) butane C4 H10 106-97-8 -126.0(0.6) -125.2
C6 H6 (benzene) benzene C6 H6 71-43-2 82.8(0.2) 83.3
CH2 F2 difluoromethane CH2 F2 75-10-5 -451.9(0.8) -451.3
CHF3 fluoroform CHF3 75-46-7 -695.7(1.8) -696.5

CH2 Cl2 dichloromethane CH2 Cl2 75-09-2 -95.4(0.1) -93.0
CHCl3 chloroform CHCl3 67-66-3 -103.0(0.3) -101.1
CH3 NH2 (methylamine) methanamine CH5 N 74-89-5 -22.7(0.3) -19.7
CH3 CN (acetonitrile) acetonitrile C2 H3 N 75-05-8 71.2(6.0) 72.5
CH3 NO2 (nitromethane) nitromethane CH3 NO2 75-52-5 -76.2(3.1) -78.2

CH3 ONO (methyl nitrite) methyl nitrite CH3 NO2 624-91-9 -65.5(1.4) -67.6
HCOOCH3 (methyl formate) methyl formate C2 H4 O2 107-31-3 -353.8(3.4) -361.2
563
C2 H4 NH (aziridine) aziridine C2 H5 N 145379-92-6 124.9(1.7) 127.4
(CN)2 (cyanogen) oxalonitrile C2 N2 460-19-5 307.8(1.3) 304.1

(CH3 )2 NH (dimethylamine) N-methylmethanamine C 2 H7 N 124-40-3 -18.6(0.2) -16.0
CH2 =C=O (ketene) ethenone C2 H2 O 463-51-4 -47.6(0.1) -49.2
C2 H4 O (oxirane) oxirane C2 H4 O 75-21-8 -52.6(0.1) -54.4
HCOCHO (glyoxal) oxaldehyde C2 H2 O2 107-22-2 -212.0(0.1) -216.8

CH3 CH2 OH (ethanol) ethanol C2 H6 O 64-17-5 -235.0(0.1) -234.4
CH3 OCH3 (dimethyl ether) methoxymethane C2 H6 O 115-10-6 -184.1 -185.3
C2 H4 S (thiirane) thiirane C2 H4 S 420-12-2 82.1(0.2) 74.6
(CH3 )2 SO (dimethyl sulfoxide) methylsulfinylmethane C2 H6 OS 67-68-5 -151.1(0.5) -148.7
C2 H5 SH (ethanethiol) ethanethiol C2 H6 S 75-08-1 -46.2(0.2) -47.3

CH3 SCH3 (dimethyl sulfide) methylsulfanylmethane C2 H6 S 75-18-3 -37.3(0.1) -39.2
CH2 =CHF (vinyl fluoride) fluoroethene C2 H3 F 75-02-5 -138.9(0.1) -141.8
C2 H5 Cl (ethyl chloride) chloroethane C2 H5 Cl 75-00-3 -112.2(0.1) -110.6
CH2 =CHCl (vinyl chloride) chloroethene C2 H3 Cl 75-01-4 32.8(5.0) 22.0
CH2 =CHCN (acrylonitrile) prop-2-enenitrile C3 H3 N 107-13-1 180.6(0.1) 185.2

CH3 COCH3 (acetone) propan-2-one C3 H6 O 67-64-1 -216.8(0.7) -216.6
CH3 COOH (acetic acid) acetic acid C2 H4 O2 64-19-7 -432.4(0.2) -430.7
564
CH3 COF (acetyl fluoride) acetyl fluoride C2 H3 FO 557-99-3 -442.2(0.1) -438.3
CH3 COCl (acetyl chloride) acetyl chloride C2 H3 ClO 75-36-5 -242.9(0.4) -238.5
CH3 CH2 CH2 Cl (propyl chloride) 1-chloropropane C3 H7 Cl 540-54-5 -132.2(0.7) -131.7
(CH)2 CHOH (isopropanol) propan-2-ol C3 H8 O 67-63-0 -272.5(0.3) -272.7
C2 H5 OCH3 (methyl ethyl ether) methoxyethane C3 H8 O 540-67-0 -216.4(0.1) -219.2
(CH3 )3 N (trimethylamine) N,N-dimethylmethanamine C 3 H9 N 75-50-3 -23.9(0.3) -25.7

C4 H4 O (furan) furan C4 H4 O 110-00-9 -34.8(0.1) -34.6
C4 H4 S (thiophene) thiophene C4 H4 S 110-02-1 115.1(0.3) 110.6
C4 H5 N (pyrrole) 1H-pyrrole C4 H5 N 109-97-7 108.3(0.1) 108.2
C5 H5 N (pyridine) pyridine C5 H5 N 110-86-1 140.4(0.1) 138.9
H2 O molecular hydrogen H2 1333-74-0 0.0 -1.4

SH λ 1 -sulfane HS 13940-21-1 142.9(0.3) 142.6
CH=CH2 (2 A′ ,Cs ) ethene radical C2 H3 2669-89-8 299.6(3.3) 293.9
CH2 OH (2 A,C1 ) hydroxymethanide CH3 O -17.2(3.3) -17.7
CH3 CH2 O (2 A′′ ,Cs ) ethyloxidanyl C2 H5 O -15.5(3.3) -19.2
CH3 CH2 (2 A′ ,Cs ) ethyl radical C2 H5 2025-56-1 120.9(1.7) 119.6

NO2 nitrogen dioxide NO2 10102-44-0 33.1(0.1) 29.3
CH2 =CH-C(CH3 )=CH2 (isoprene) 2-methylbuta-1,3-diene C5 H8 78-79-5 75.6(0.2) 75.8
565
C5 H10 (cyclopentane) cyclopentane C5 H10 287-92-3 -76.8(0.3) -75.4
C5 H12 (n-pentane) pentane C5 H12 109-66-0 -146.8(0.1) -146.4

C6 H8 (1,3-cyclohexadiene) cyclohexa-1,3-diene C6 H8 592-57-4 106.2(0.1) 108.2
C6 H8 (1,4-cyclohexadiene) cyclohexa-1,4-diene C6 H8 628-41-1 106.1(2.5) 109.0
C6 H12 (cyclohexane) cyclohexane C6 H12 110-82-7 -123.4(0.1) -121.1
C6 H14 (n-hexane) hexane C6 H14 110-54-3 -166.9 -167.7

C6 H5 CH3 (toluene) toluene C7 H8 108-88-3 50.3(0.2) 49.9
C7 H16 (n-heptane) heptane C7 H16 142-82-5 -187.7(0.1) -189.1
C8 H8 (1,3,5,7-cyclooctatetraene) cyclooctatetraene C8 H8 629-20-9 297.1(1.2) 298.4
C8 H18 (n-octane) octane C8 H18 111-65-9 -208.7(0.1) -210.4
C10 H8 (naphthalene) naphthalene C10 H8 91-20-3 150.5(0.2) 144.7

C10 H8 (azulene) azulene C10 H8 275-51-4 286.0(5.3) 292.5
CH3 COOCH3 (methyl acetate) methyl acetate C3 H6 O2 79-20-9 -412.2(0.7) -411.7
C6 H5 NH2 (aniline) aniline C6 H7 N 62-53-3 87.1(0.3) 87.4
C6 H5 OH (phenol) phenol C6 H6 O 108-95-2 -96.4(0.1) -92.3
CH2 =CH-O-CH=CH2 (divinyl ether) ethenoxyethene C4 H6 O 109-93-3 -13.9(0.2) -11.8

C4 H8 O (tetrahydrofuran) oxolane C4 H8 O 109-99-9 -184.1(0.1) -181.8
C5 H8 O (cyclopentanone) cyclopentanone C5 H8 O 120-92-3 -192.6(1.0) -193.1
566
C4 H4 N2 (pyrimidine) pyrimidine C4 H4 N2 289-95-2 195.7(0.1) 185.3
(CH3 )2 SO2 (dimethyl sulfone) methylsulfonylmethane C2 H6 O2 S 67-71-0 -373.2(0.1) -371.2

C6 H5 Cl (chlorobenzene) chlorobenzene C6 H5 Cl 108-90-7 51.5(0.5) 50.0
NC-CH2 CH2 -CN (succinonitrile) butanedinitrile C4 H4 N2 110-61-2 209.7(0.1) 210.3
C4 H4 N2 (pyrazine) pyrazine C4 H4 N2 290-37-9 196.1(0.1) 203.7
(CH3 CO)2 O (acetic anhydride) acetyl acetate C4 H 6 O 3 108-24-7 -574.0(1.8) -577.6

C4 H6 S (2,5-dihydrothiophene) 2,5-dihydrothiophene C4 H6 S 1708-32-3 87.0(0.1) 82.3
CH3 -CO-CH2 CH3 (methyl ethyl ketone) butan-2-one C4 H8 O 78-93-3 -238.8(0.2) -238.4
(CH3 )2 CH-CHO (isobutyraldehyde) 2-methylpropanal C4 H8 O 78-84-2 -215.8(0.1) -214.2
C4 H8 O2 (1,4-dioxane) 1,4-dioxane C4 H8 O2 123-91-1 -315.5(0.4) -290.9
C4 H8 S (tetrahydrothiophene) thiolane C4 H8 S 110-01-0 -34.0(0.3) -33.9

CH3 CH2 CH2 CH2 Cl (n-butyl chloride) 1-chlorobutane C4 H9 Cl 109-69-3 -152.8(3.7) -152.7
C4 H8 NH (pyrrolidine) pyrrolidine C 4 H9 N 123-75-1 -3.5(0.1) -1.9
CH3 CH2 OCH2 CH3 (diethyl ether) ethoxyethane C4 H10 O 60-29-7 -251.8(0.7) -253.0
C5 H10 O (tetrahydropyran) oxane C5 H10 O 142-68-7 -222.8(1.0) -222.2
C2 H5 COC 2H5 (diethyl ketone) pentan-3-one C5 H10 O 96-22-0 -257.9(0.1) -260.2

C5 H10 S (tetrahydrothiopyran) thiane C5 H10 S 1613-51-0 -63.5(0.2) -64.8
C5 H10 NH (piperidine) piperidine C5 H11 N 110-89-4 -48.0(1.0) -47.5
567
C6 H4 F2 (1,3-difluorobenzene) 1,3-difluorobenzene C6 H4 F2 372-18-9 -309.5(0.5) -305.9
C6 H4 F2 (1,4-difluorobenzene) 1,4-difluorobenzene C6 H4 F2 540-36-3 -306.9(0.4) -302.5

C6 H5 F (fluorobenzene) fluorobenzene C6 H5 F 462-06-6 -116.2(0.3) -112.8
(CH3 )2 CHOCH(CH3 )2 (diisopropyl ether) 2-propan-2-yloxypropane C6 H14 O 108-20-3 -319.3(0.1) -321.9
SF6 sulfur hexafluoride SF6 2551-62-4 -1220.5 -1219.1
P4 white phosphor P4 12185-10-3 58.9(0.1) 61.1

SO3 sulfur trioxide SO3 7446-11-9 -395.7(0.1) -387.7
Scl2 sulfur dichloride SCl2 10545-99-0 -17.6 -14.1
POCl3 phosphorus(V) oxychloride Cl3 OP 39380-77-3 -559.2(0.8) -549.8
Pcl5 pentachlorophosphorane PCl5 10026-13-8 -367.6(8.5) -347.9
SO2 Cl2 sulfuryl dichloride Cl2 O2 S 7791-25-5 -359.4(5.3) -345.7

Pcl3 trichlorophosphane PCl3 7719-12-2 -287.8(1.0) -277.1
S2 Cl2 disulfur dichloride Cl2 S2 10025-67-9 -16.7(0.1) -22.8
SiCl2 (1 A1 ) dichlorosilylene SiCl2 13569-32-9 -168.6(3.3) -168.6
CF3 Cl chloro(trifluoro)methane CClF3 75-72-9 -706.9(2.2) -709.0
C2 F6 1,1,1,2,2,2-hexafluoroethane C2 F6 76-16-4 -1343.9(0.6) -1344.8

CF3 CN trifluoromethyl radical CF3 2264-21-3 -471.3(8.0) -471.7
AlF aluminium monofluoride AlF -265.7(3.3) -275.2
568
ClNO2 nitryl chloride ClNO2 13444-90-1 12.4(0.3) 9.0
NaF sodium fluoride NaF 7681-49-4 -290.4(0.1) -291.0

ClFO3 perchloryl fluoride ClFO3 7616-94-6 -22.6(1.4) -4.2
N2 O3 N-oxonitramide N 2 O3 10544-73-7 83.8(1.9) 79.6
N2 O4 dinitrogen tetroxide N 2 O4 10544-72-6 9.6(1.0) 3.4
C6 F6 1,2,3,4,5,6-hexafluorobenzene C6 F6 392-56-3 -956.1(0.8) -953.5

COCl2 carbonyl dichloride COCl2 75-44-5 -219.6(0.8) -221.8
ClCN carbononitridic chloride CNCl 506-77-4 136.5(2.8) 130.8
MgCl2 magnesium dichloride MgCl2 7786-30-3 -392.5(0.1) -401.8
CF3 Br bromo(trifluoro)methane CBrF3 75-63-8 -648.9(0.7) -650.2
Ccl3 Br bromo trichloro methane CBrCl3 75-62-7 -40.2(1.5) -47.8

C2 H3 Br bromoethene C2 H3 Br 593-60-2 78.8(0.4) 73.1
C2 H5 Br bromoethane C2 H5 Br 74-96-4 -62.8(1.0) -63.2
C3 H7 Br 2-bromopropane C3 H7 Br 75-26-3 -98.3(1.4) -97.6
C6 H5 Br bromobenzene C6 H5 Br 108-86-1 104.9(0.6) 100.0
C6 H13 Br 1-bromohexane C6 H13 Br 111-25-1 -145.8(4.3) -149.3

C3 H6 Br2 1,2-dibromopropane C3 H6 Br2 78-75-1 -72.0(0.7) -75.8
CHF2 Br bromodifluoromethane CHBrF2 1511-62-2 -426.1(2.3) -423.3
569
References
(1) Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys 2005, 123, 124107.
(2) Ochterski, J. W. Thermochemistry in Gaussian. Gaussian, Inc.: Pitssburg PA, 2000.
(3) O’Boyle, N. M.; Banck, M.; James, C. A.; Morley, C.; Vandermeersch, T.; Hutchison, G. R.
J. Cheminf. 2011, 3, 33.
(4) Frisch, M. J. et al. GaussianâĹij09 Revision D.01. 2009; Gaussian Inc. Wallingford CT 2009.
(5) Chase, Jr., M. W.; Davies, C. A.; Downey, Jr., J. R.; Frurip, D. J.; McDonald, R. A.;
Syverud, A. N. NIST JANAF THERMOCHEMICAL TABLES 1985 Version 1.0; 1985.
(6) Bagchi, S.; Mondal, B.; Ghosh, D.; Das, A. K. Mol. Phys. 2010, 108, 1–11.
(7) Duchowicz, P. R.; Cobos, C. J. J. Phys. Chem. A. 2008, 112, 6198–6204.
(8) Olin, Å.; Noläng, B.; Öhman, L.-O.; Osadchii, E.; Rosën, E. Chemical Thermodynamics
of Selenium; Elsevier Science, Amsterdam, 2005; p 894, Chemical Thermodynamics Series

Volume 7 (2005): Chemical Thermodynamics of Selenium.
(9) Rowley, R. L.; Wilding, W. V.; Oscarson, J. L.; Yang, Y.; Giles, N. F. Data Compilation of
Pure Chemical Properties (Design Institute for Physical Properties; American Institute for
Chemical Engineering: New York, 2012.
(10) Yaws, C. L. Yaws’ Critical Property Data for Chemical Engineers and Chemists; Knovel:
http://www.knovel.com, 2012a.
(11) Lide, D. R. CRC Handbook of Chemistry and Physics 90th edition; CRC Press: Cleveland,
Ohio, 2009.
(12) Yaws, C. L. Yaws’ Handbook of Thermodynamic Properties for Hydrocarbons and Chemi-
cals; Knovel: http://www.knovel.com, 2009.
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Large-Scale Calculations of Gas Phase

Thermochemistry: Enthalpy of Formation, Standard

Entropy and Heat Capacity-Supporting Information

Mohammad M. Ghahremanpour,† Paul J. van Maaren,† Jonas C. Ditz,† Roland

Lindh,‡ and David van der Spoel∗,†

538, SE-75121 Uppsala, Sweden

S1 Heat capacity at constant volume CV (J/mol K) derived from experimental heat

are given. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 125

are also marked in italic red. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 127

S7 Statistics of a linear fit of calculated to the experimental Heat capacity at constant

determiniation R2 are given. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 318

lem cases are also marked in italic red. . . . . . . . . . . . . . . . . . . . . . . . . 320

those exceeding an absolute tolerance of 20 kJ/mol in italic red. Experimental

--symm N override symmetry number used in input file

--dbdt x temperature derivative of second virial coefficient for cp cal

--kj output kJ/mol related units (default kcal/mol)

and for a realistic example for decane it produces:

% obthermo --kj --nrot 8 decane-g4.log

Point group according to OpenBabel: C2h

cp(T) 213.059 J/mol K

Sconf 73.075 J/mol K

elements As, 6 Ge 7 and Se. 8

Molecule Formula CAS CV (1) CV (2) CP γ B(T) B’(T)

trichloroalumane AlCl3 7446-70-0 64(1) 72 9 1.131 10

trifluoroalumane AlF3 7784-18-1 54(1) 63 11 1.154 10

trichloroarsane AsCl3 7784-34-1 67(0) 76(0) 11 1.125 10

trifluoroarsane AsF3 7784-35-2 57(1) 66 11 1.154 10

oxo-oxoboranyloxy-borane B2 O3 1303-86-2 59(1) 67 11 1.142 10

boron nitride BN 10043-11-5 21(0) 30 11 1.393 10

tribromoborane BBr3 10294-33-4 60(0) 68(0) 11 1.140 10 -2.000 9 0.0000 9

trichloroborane BCl3 10294-34-5 54(0) 63(0) 11 1.154 10 -0.800 9 0.0000 9

trifluoroborane BF3 372-85-0 42(1) 50 9 1.197 10 -0.100 9 0.0000 9

triiodoborane BI3 5967-38-4 62(1) 71 11 1.133 10

bromine chloride BrCl 13863-41-7 27(1) 35 11 1.312 10

bromine fluoride BrF 13863-59-7 25(1) 33 11 1.337 10

molecular bromine Br2 23724-81-4 28(0) 36(0) 11 1.300 10 -0.700 9 0.0000 9

bromine pentafluoride BrF5 7789-30-2 92(2) 100 11 1.089 10

calcium chloride CaCl2 10043-52-4 51(1) 59 9 1.163 10

calcium fluoride CaF2 7789-75-5 43(1) 51 9 1.194 10

calcium oxide CaO 1305-78-8 24(0) 32 9 1.344 10

chlorine fluoride ClF 7790-89-8 24(0) 32 11 1.350 10

molecular chlorine Cl2 7782-50-5 26(0) 34(0) 11 1.324 10

N-oxonitramide N2 O3 10544-73-7 60(4) 69(5) 11 1.145 10

molecular fluorine F2 7782-41-4 23(0) 23(1) 31 11 1.362 10 -0.010 9 0.0002 9

oxogermanium GeO 20619-16-3 23(0) 31 11 1.370 10

sulfanylidenegermanium GeS 12025-32-0 25(1) 34 11 1.327 10

iodine bromide IBr 7789-33-5 28(1) 36 11 1.295 10

iodine chloride ICl 7790-99-0 27(1) 36 11 1.305 10

iodine fluoride IF 13873-84-2 25(1) 33 11 1.329 10

molecular iodine I2 7553-56-2 29(1) 37 11 1.291 10

iodine pentafluoride IF5 7783-66-6 91(2) 99 11 1.088 10

lithium iodide LiI 10377-51-2 26(1) 35 9 1.317 10

magnesium oxide MgO 1309-48-4 23(0) 31 9 1.348 10

nitric oxide NO 10102-43-9 23(3) 24(4) 32(4) 11 1.386 10 -0.018 9 0.0002 9

nitrogen dioxide NO2 10102-44-0 29(0) 37(0) 11 1.290 10

molecular nitrogen N2 7727-37-9 21(0) 29 11 1.400 10

azanylidynephosphane NP 17739-47-8 28(1) 30 11 1.076 10

nitrogen trichloride Cl3 N 10025-85-1 59(1) 58(1) 67 9 1.141 10 -1.372 9 0.0171 9

nitrosyl bromide BrNO 13444-87-6 37(1) 46 11 1.224 10

nitrous oxide N2 O 10024-97-2 30(1) 39 11 1.274 10

nitryl fluoride FNO2 10022-50-1 42(1) 50 11 1.200 10

nitryl chloride ClNO2 13444-90-1 45(1) 53 11 1.173 10

molecular oxygen O2 7782-44-7 21(0) 21(1) 29 11 1.394 10 -0.016 9 0.0002 9

ozone O3 10028-15-6 31(0) 31(0) 39(0) 11 1.269 10 -0.099 9 0.0008 9