Skip to main content

View full-text article in PMC

. Author manuscript; available in PMC: 2014 May 30.

Published in final edited form as: J Comput Chem. 2013 Feb 19;34(14):1241–1250. doi: 10.1002/jcc.23248

Table 4.

Heats of vaporization (in kcal/mol) and molecular volumes (in Å³).

System	ΔH_vap		Molecular volume
System	Reference	POSSIM	Reference	POSSIM
C₆H₆, 25°C	8.09^a	7.85	148.4^a	149.3
C₆H₅OH, 25°C	13.8^a	14.2	147.8^a	148.4
CH₃CONH₂, 100°C		15.32	99.9^b	97.15
CH₃CONH₂, 221°C	13.4^b	13.22		109.28
CH₃SH, 5.96°C	5.87^c	6.023	90^c	90.41
CH₃SCH₃, 25°C	6.61^c	6.663	122.5^c	125.74
CH₃SSCH₃, 25°C	9.18^c	9.616	148^c	151.77
CH₃COOH, 25°C	12.49^b	13.08	95.5^b	95.47
CH₃COOH, 100°C	11.30^b	12.01	104.1^b	103.28
C₃H₄N₂, 25°C	14.94^e	15.41	100.9^e	102.1
CH₃NH₂, −6.30 °C	6.17^e	6.18	73.9^e	72.18

^a

Reference 18.

^b

Reference 13.

^c

Reference 18.

^d

Reference 13.

^e

Reference 7.