Group additivity thermodynamic parameters (terms) for Br, Cl, F, CH3 and OH interactions and CH3 buttress effects in multi-substituted aromatics

Document Type

Article

Publication Date

8-9-1993

Abstract

Non-next-nearest neighbor interaction groups which can be used with the Benson group-additivity method for calculation of thermodynamic properties of multi-substituted aromatics have been developed. We report new groups representing ortho, meta and para interactions for ΔfH⊖, S⊖ and Cp(T) from Br, Cl, F, CH3 and OH substituents on aromatic rings. The data set will now allow calculation of ΔG and equilibrium constants for reactions of these species over any desired range of temperature when combined with the harmonic oscillator-heat capacity extrapolation in therm (thermodynamic Estimation of Radicals and Molecules). These interaction groups are used to improve accuracy in calculation of thermodynamic properties for the above multi-substituent aromatic compounds. A comparison of the group additivity estimation with literature values shows improved agreement. © 1993.

Identifier

0000980133 (Scopus)

Publication Title

Thermochimica Acta

External Full Text Location

https://doi.org/10.1016/0040-6031(93)80550-T

ISSN

00406031

First Page

153

Last Page

185

Issue

2

Volume

222

Grant

EPA-R819679-01

Fund Ref

National Science Foundation

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