. Author manuscript; available in PMC: 2014 Oct 1.

Published in final edited form as: Biopolymers. 2013 Oct;99(10):724–738. doi: 10.1002/bip.22286

Table III.

Thermodynamic Properties of Ethylene Glycol and Glycerol.

		V_m		Δ H_vap		Δ G_sol
		Å³	% Error	kcal/mol	% Error	kcal/mol	Error
Ethylene Glycol	Expt.	92.56^a		15.70^a		−9.30^a
	Drude	92.13	−0.5%	15.72	+0.1%	−8.72	+0.58
	Additive	95.64^a	+3.3%^a	15.79^a	+0.6%^a	−10.00^a	−0.70^a
Glycerol	Expt.	121.40^b		21.90^b		−13.43
	Drude	119.98	−1.2%	21.67	−1.0%	−12.77	+0.66
	Additive	127.17^b	+4.8%	18.80^b ^c	−14.2%^b ^c	−10.70^d	+2.73
				22.30^b ^c	2.0 %^b ^c

Values are taken from Ref 74.

Values are taken from Ref 71.

Upper additive ΔH_vap calculated using standard approach with the lower value calculated using gas phase energies required for the ΔH_vap calculation determined from conformations of glycerol obtained from the condensed phase simulation.⁷¹

Value of ΔG_sol was calculated using the additive model of glycerol in Ref 71.