Table 3.

Methylacetate and dimethylphosphate condensed phase properties.^a

Methylacetate		C27	C36
Pure Solvent	Exp.b	Calc	Calc.
Molecular Volume	132.7	135.2±0.1	135.6±0.1
Heat of Vaporization	7.72	8.55±0.01	7.97±0.01
Free Energy of Aqueous Solvation
	Exp.	Calc.	Calc.
Methylacetate	−3.32	−3.92±0.10	−4.84±0.10
Dimethylphosphate	−76±4	−76.68±0.05	−77.73±0.07

^aHeats of vaporization and free energies in kcal/mol and molecular volumes in ų. Averages and standard deviations over 10 independent pure solvent simulations of 150 ps with the average value from each simulation obtained over the final 100 ps. Free energies of solvation were obtained from 3 independent free energy determinations with 50 ps of equilibration and 100 ps of sampling for each value of the coupling/staging parameters.

^bSources of the experimental data are detailed in the Supporting Information.