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. Author manuscript; available in PMC: 2016 Sep 8.
Published in final edited form as: J Chem Theory Comput. 2015 Aug 27;11(9):4273–4282. doi: 10.1021/acs.jctc.5b00414

Table 7.

Heats of Vaporization (kcal/mol) and Liquid Densities (g/cm3) of 15 Additional Molecules Using OPLS-AA and 1.20*CM5 Charge Models at 25 °C

ΔHvap
 density
molecule 1.20*CM5 OPLS-AA exp.a 1.20*CM5 OPLS-AA exp.a
2,2-dimethylbutane 6.60 6.45 6.62 0.651 0.649 0.644
o-xylene 10.65 10.88 10.38 0.870 0.875 0.876
benzyl alcohol 13.44 14.55 15.68b 1.018 1.028 1.042b
butanoic acid 14.78 14.61 13.92 0.983 0.975 0.953
cyclohexanone 12.06 12.00 10.79 0.945 0.938 0.942
1,2-dichloroethane 7.63 8.27 8.40 1.211 1.236 1.246
1,4-dioxane 10.31 9.35 9.23 1.014 1.000 1.034c
1,2-dimethyoxyethane 10.41 9.55 8.70 0.883 0.857 0.864
N,N-dimethylformamide 13.29 11.42 11.37 0.973 0.957 0.943
propionitrile 9.08 8.23 8.61 0.748 0.744 0.776
2-propanol 9.95 11.42 10.88 0.785 0.807 0.781
nitromethane 10.59 9.39 9.23 1.121 1.111 1.130
N-methylformamide 17.38 14.46 13.44 1.042 1.022 1.000
1-chloropropane 6.57 6.62 6.78 0.871 0.870 0.890c
triethylamine 8.26 8.61 8.33 0.731 0.728 0.723
MUE 1.14 0.49 0.019 0.016
a

Refs 52–54 and 56–60.

b

At 24 °C.

c

At 20 °C.