. Author manuscript; available in PMC: 2025 May 9.

Published in final edited form as: J Phys Chem B. 2024 May 1;128(18):4385–4395. doi: 10.1021/acs.jpcb.4c01314

Table 3.

Thermodynamic properties, density, molecular volume (Vm), heat of vaporization (ΔHvap) and free energy of hydration of cyclopentanol obtained using additive and Drude FF and compared against experimental values.

	Cyclopentanol

Pure solvent properties
	Expt	Additive	Drude
Density	0.942 g/mL	0.922 g/mL	0.983 g/mL
Molecular Volume	151.83 Å³	155.10 Å³	145.49 Å³
Heat of Vaporization	13.64 kcal/mol	8.42 kcal/mol	15.1 kcal/mol
Free Energy of Hydration	−5.49 kcal/mol	−6.12 kcal/mol	−6.83 kcal/mol