. Author manuscript; available in PMC: 2017 Sep 12.

Published in final edited form as: J Chem Theory Comput. 2017 Aug 8;13(9):4535–4552. doi: 10.1021/acs.jctc.7b00262

Table 3.

Molar volume and enthalpy of vaporization (ΔH_vap) of the model compounds from experimental measurements, Drude simulations and C36 additive force field simulations. Experimental data were taken from Smith et. Al.¹¹¹ Properties from of the Drude force field simulations are average values from multiple calculations.

Compound	Molar Volume (cm³)			ΔH_vap (kcal/mol)
Compound	Expt.	Drude	C36	Expt.	Drude	C36
2-butene	93.823 (298.15 K)	94.290	96.551	5.11	5.42	4.50
2-pentene	108.207(293.15 K)	109.203	109.920	6.40	6.36	7.50
2-hexene	122.468(293.15K)	124.042	124.093	7.55	7.70	6.75