Erratum: Ideal gas thermodynamic properties of eight Bromo− and Iodomethanes

Ideal gas thermodynamic properties of the eight bromo and lodomethanesThe 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 n-l'rf'!':ol i!': .. mixture of two rotational isomers. Values of molf'('ular pArAmf'tf'rS, fundAmental frequencies, potential barriers to internal rotation and enthalpies of formation were selected from among those reported in the lit· erature and from some additional molecular orbital calculations.

The thermodynamic and thermophysical properties of 1-and 2-butanamine, 2-methyl-l-propanamine, 2-methyl-2-propanamine, pyrrole, 1-, 2-and 3methylpyrrole, pyridine, 2-, 3-, and 4-methylpyridine. pyrrolidine, piperidine, indole, quinoline, isoquinoline, acridine, carbazole, phenanthridine, 1-and 2-naphthalenamine, and 9-methylcarbazole have been evaluated. Recommended values are given for the following properties: normal boiling, freezing and triple point temperatures, critical constants, thermodynamic properties in the solid and liquid phases, vapor pressure, enthalpy of vaporization, density, second virial coefficients, and enthalpy of combustion. Ideal gas thermodynamic properties have been calculated by statistical mechanical methods.

Densities of liquid CH4−a X a (X=Br,I) and CH4−(a+b+c+d)F a CI b Br c I d halomethanesThe availa,ble molecular parameters, fundamental frequencies, and enthalpies of formation at 298.15K (llHr(298}) for halomethanes of the type CH4-(a+b+c+dlFaClr,BrcId have been critically evaluated and recommended values selected. Molecular parameters and llHfO(298) for some halomethanes have been estimated as the experimental values for these compounds are not available. This information has been utilized to calculate the ideal gas thermodynamic properties C;, So, HO-H~,-(Go-H~)/T, llHr, ;lOr, and logKf from o to 1500 K and at a pressure of one atmosphere using the rigid rotor-harmonic oscillator approximation for the following compounds: CHzFBr, T~h h~ If the values for angle YCY in CY:;:W2 ano {l.ngle ZCZ in CZ 2 W2 are available, then LYCZ= 1j2( LYCY + LZCZ). (2) Bond angle XCZ: Very few. values are available for LXCZ in halomethanes having two X atoms. Hence values of LXCZ angles

The available molecular parameters, fundamental frequencies, potential barrier heights, torsional frequencies, and standard enthalpies of formation at 298.15 K for selected bromoethanes and iodoethane containing one symmetric-top group have been critically evaluated and recommended values selected. The chemical thermodynamic properties in the ideal gas state at one atmosphere pressure using the rigid-iotor harmonic-oscillator approximation have been calculated for CH3CH 2Br, CH3CHBr2, CH3CBr3, C2Br6, and CH3CH2I. The internal rotational c.ontributions have been obtained from the partition function formed by the summation of internal rotation energy levels.