Ideal gas thermodynamic properties of phenol and cresols

Abstract

The standard chemical thermodynamic properties of phenol, o-cresol, and m-cresol, and p-cresol were calculated by use of the rigid rotor harmonic oscillator approximation. The partition functions for internal rotation of -OH and -CH3 groups were calculated as a direct sum over the internal rotation energy levels. It was assumed that o-cresol is a mixture of two rotational isomers. Values of molecular parameters, fundamental frequencies, potential barriers to internal rotation and enthalpies of formation were selected from among those reported in the literature and from some additional molecular orbital calculations.