Table 2.

Computed Densities (g/cm³) for 22 Organic Liquids with OPLS-AA and the 1.14*CM1A and 1.27*CM5 Charge Models at 25 °C

molecule name	OPLS-AA	1.14*CM1A	1.27*CM5	exp.a
acetic acid	1.066	1.102	1.093	1.044
acetone	0.797	0.811	0.840	0.784
acetonitrile	0.759	0.755	0.805	0.776
aniline	1.013	1.041	1.025	1.017
benzonitrile	0.994	1.011	1.020	1.001
cyclohexane	0.752	0.750	0.751	0.774
diethylamine	0.706	0.697	0.693	0.699
diethyl ether	0.707	0.705	0.712	0.708
N,N-dimethylacetamide	0.963	0.990	0.986	0.936
ethanethiol	0.859	0.854	0.860	0.833
ethanol	0.798	0.776	0.789	0.785
furan	0.935	0.956	0.944	0.931
hexane	0.640	0.640	0.636	0.661
methanol	0.779	0.736	0.763	0.786
methyl acetate	0.943	0.997	0.997	0.928
nitroethane	1.024	1.114	1.070	1.040
N-methylacetamideb	0.917	0.967	0.977	0.894
phenol	1.052	1.063	1.055	1.058
propylamine	0.719	0.740	0.701	0.711
pyridine	0.968	0.986	0.985	0.978
pyrrole	0.971	1.013	0.996	0.966
tetrahydrofuran	0.853	0.852	0.858	0.884
MUE	0.014	0.031	0.027

^aRefs 32–40.

^bAt 100 °C.