Quantitative Structure-Property Relationship (QSPR) Study of the Hydrophobicity of Phenols and 2-(Aryloxy-α α α α α -acetyl)-phenoxathiin Derivatives

In a preceding study, the molecular hydrophobicity (R M0 ) was determined experimentally from reverse-phase thin-layer chromatography data for several substituted phenols and 2-(aryloxy-α -acetyl)-phenoxathiin derivatives, obtained from the corresponding phenoxides and 2-(α -bromoacetyl)-phenoxathiin. QSPR correlations for R M0 were explored using four calculated molecular descriptors: the water solubility parameter (log S w ), log P, the Gibbs energy of formation (∆ G f ), and the aromaticity index (HOMA). Triparametric correlations do not improve substantially the biparametric correlation of R M0 in terms of log S w and HOMA.