van’t Hoff enthalpies and entropies of hydration (kcal mol⁻¹)^a.

Molecule	ΔHhyd TIP4Pb	ΔHhyd exptlc	−TΔShyd TIP4Pb	−TΔShyd exptlc	r 2
Ethane	−0.89	−4.172	3.66	6.00	0.7181
Propane	−1.21	−4.826	4.15	6.79	0.9377
Butane	−1.83	−5.655	5.03	7.73	0.9504
Benzene	−5.75	−7.076	6.00	6.22	0.9818
Methanol	−9.39	−10.25	4.78	5.15	0.9965
Ethanol	−11.30	−12.05	6.63	7.05	0.9990
Methylamine	−6.44	−10.269	3.18	5.70	0.9926
Propylamine	−9.62	−12.821	6.64	8.43	0.9996
Water-TIP4P	−10.64	−9.974	4.45	3.65	0.9858
Mean signed error	2.38		−1.35
Mean unsigned error	2.38		1.54

^aFor transfer from the gas phase to aqueous solution at 25 °C and 1 atm. r² is the correlation coefficient for the van’t Hoff plot.

^bComputed by FEP; uncertainties are ca. ±0.4 kcal mol⁻¹.

^cRef. 38.