Thermodynamic Properties (ΔHf(298), S(298), and Cp(T) (300 ≤ T ≤ 1500)) of Fluorinated Propanes

Document Type

Article

Publication Date

7-15-1999

Abstract

Thermodynamic properties (ΔH°f 298, S°298 and Cp(T) (300 ≤ T/K ≤ 1500)), frequencies, geometries, and internal rotational barriers for 1-fluoropropane, 1,1-difluoropropane, 1,1,1-trifluoropropane, 1,2-difluoropropane, 1,1,2-trifluoropropane, 1,1,2,2-tetrafluoropropane, 1,1,1,2-tetrafluoropropane, and 1,1,1,2,2-pentafluoropropane are calculated using ab initio methods. Enthalpies of formation (ΔH°f 298 in kcal/mol) for the above eight compounds are estimated using the G2MP2 composite calculation method and isodesmic reactions. Entropies (S°298 in cal mol-1 K-1) and heat capacities (CP(T) in cal mol-1 K-1) are estimated using HF/6-31G(d) determined frequencies and MP2(full)/6-31G(d) determined geometries.ΔH°f 298 for the above compounds are -67.37, -123.66, -183.09, -109.75, -164.68, -216.38, -221.57, and -271.14 kcal/mol, respectively. Rotational barriers are determined, and hindered internal rotational contributions for S°298 and Cp(T) are calculated using the rigid rotor harmonic oscillator approximation with direct integration over energy levels of the intramolecular rotation potential energy curve.

Identifier

0001593181 (Scopus)

Publication Title

Journal of Physical Chemistry A

External Full Text Location

https://doi.org/10.1021/jp984294a

ISSN

10895639

First Page

5602

Last Page

5610

Issue

28

Volume

103

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