Accession Number : ADD095118

Title :   Ideal Gas Thermodynamic Properties of Phenol and Cresols,

Corporate Author : NATIONAL STANDARD REFERENCE DATA SYSTEM

Personal Author(s) : Kudchadker, Shanti A ; Kudchadker, Arvind P ; Wilhoit, R C ; Zwolinski, Bruno J

Report Date : Jan 1978

Pagination or Media Count : 20

Abstract : The standard chemical thermodynamic properties of phenol, o-cresol, 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. (Author)

Descriptors :   *PHENOLS, *THERMODYNAMIC PROPERTIES, *IDEAL GAS LAW, MOLECULAR ROTATION, MOLECULAR ENERGY LEVELS, BARRIERS, HEIGHT, HYDROXYL RADICALS, METHYL RADICALS, ISOMERS, TORSION, FREQUENCY, VIBRATIONAL SPECTRA, ENTHALPY, HEAT OF FORMATION, TABLES(DATA)

Subject Categories : Organic Chemistry
      Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE