Determination of the Novel Quantitative Structure-Activity Relationships Descriptor σ_S° for Di- and Trisubstituted Benzene Derivatives

Abstract

For di-and trisubstituted benzene derivatives, the novel quantitative structure-activity relationships descriptors σ_S°, representing both dispersion and repulsion interaction energies, have been successfully determined from the linear relations of the observed absolute entropy S^°₂₉₈(g) for the above series against those of monosubstituted benzene derivatives, Unknown values of S^°₂₉₈(g) could be estimated statistically by inter- or extrapolation of the linear relations, and numerous kinds of descriptors, σ_S° for ortho-, meta-, para-disubstituted benzene derivatives, together with those of the trisubstituted series, having the same kind of substituent, have been presented.Their validities are supported by the results of evaluation of the gas liquid chromatography relative retention value logγ for disubstituted benzene derivatives.