Force Field generator

Examples

Heat of evaporation of liquids.

 

T, K ΔVapHExp, kcal/mol ΔVapHCalc, kcal/mol dExp, g/cm3 dCalc, g/cm3
ethane a 184.52 3.52 3.513 0.546 0.561
propane a 231.08 4.49 4.555 0.581 0.597
isobutane a 298.15 4.57 4.539 0.5509 0.545
neopentane a 282.61 5.43 5.429 0.6012 0.611
cyclopentane a 298.15 6.81 6.582 0.744 0.729
isopentane a 298.15 5.88 5.851 0.6142 0.613
pentane a 298.15 6.31 6.336 0.6214 0.627
octane a 298.15 6.31 9.964 0.6214 0.706
n-dodecane a 298.15 14.6 14.67 0.7452 0.754
C6H6 298.15 8.09 8.315 0.874 0.891
toluene 298.15 9.09 9.171 0.862 0.878
Hemimellitene 498 11.7 11.37 0.893
Mesitylene 498 11.4 11.48 0.895
Propylbenzene 498 11.0 11.31 0.870
Indane 451 9.472 8.95 0.793
Indene 384 10.8 10.46 0.909
1,8-Dimethylnaphthalene 400 14.3 14.19 0.959
2,3-Dimethylnaphthalene 393 14.3 13.81 0.931
2,6-Dimethylnaphthalene 400 13.5 13.55 0.919
2-Methylanthracene 398 18.2 17.97 1.029
OMe2 248.55 5.14 5.033 0.735 0.732
1,4-dioxane 298.15 9.24 9.657 1.028 1.008
1,3-dioxolane 298.15 8.5 8.308 1.06 1.029
1,3,5-Trioxane 344 9.56 8.841 1.170 1.111
THF 298.15 7.77 7.274 0.884 0.867
Anisole 298.15 11.21 11.23 0.994 0.984
acetone 298.15 7.47 7.370 0.784 0.801
acetaldehyde 298.15 6.24 6.183 0.772 0.772
pyruvaldehyde 298.15 9.1 10.22 1.0455 1.048
furan 298.15 6.56 7.063 0.931 0.954
isoxazole 298.15 8.71 9.057 1.07 1.103
oxazole 298.15 7.77 7.898 1.08 1.065
MeCN 298.15 7.98 8.024 0.7768 0.773
pyridine 298.15 9.68 9.192 0.977 0.982
pyridazine 298.15 12.77 11.98 1.103 1.095
pyrimidine 298.15 9.8 9.824 1.079 1.073
2-methyltetrazole 298.15 11.20 10.88 1.121
2-Methylpyrazine 298.15 10.44 10.09 0.982
3-methylPyridazine 298.15 11.88 12.43 1.031 1.052
4-methylPyrimidine 298.15 10.56 10.76 1.043
1,3,5-Triazine 298.15 9.270 9.507 1.120
NMe3 276.02 5.48 5.716 0.653 0.678
dimethylamine 280.03 6.33 5.993 0.671 0.679
methylamine 266.85 6.17 6.725 0.694 0.724
methanol 298.15 9.0 8.941 0.786 0.759
acetic acid 298.15 12 11.52 1.044 1.088
formamide 298.15 14.7 14.82 1.129 1.101
DMF 298.15 11.2 10.50 0.9445 0.947

 

a For alkanes, zero charges were taken, as described in the article.

 

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