Journal of Physical Chemistry A, Vol.103, No.28, 5602-5610, 1999
Thermodynamic properties (Delta H-f(298), S(298), and C-p(T) (300 <= T <= 1500)) of fluorinated propanes
Thermodynamic properties (Delta H(f)degrees(298), S degrees(298), and C-p(T) (300 less than or equal to T/K less than or equal to 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 (Delta H(f)degrees(298) in kcal/mol) for the above eight compounds are estimated using the G2MP2 composite calculation method and isodesmic reactions. Entropies (S degrees(298) in cal mol(-1) K-1) and heat capacities (C-p(T) in cal mol(-1) K-1) an estimated using HF/6-31G(d) determined frequencies and MP2(full)/6-31G(d) determined geometries. Delta H(f)degrees(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 degrees(298) and C-p(T) are calculated using the rigid rotor harmonic oscillator approximation with direct integration over energy levels of the intramolecular rotation potential energy curve.