A STRUCTURE-PROPERTY STUDY OF THE SOLUBILITY OF ALIPHATIC-ALCOHOLS INWATER

This report presents the best possible QSPR models for predicting the solubility of aliphatic alcohols in water that can be obtained with no n-orthogonalized valence-connectivity basis. The corresponding models with orthogonalized basis, ordered in the usual manner, are also given . However, both models are statistically equivalent. Therefore, we pro posed a novel approach to the QSPR modelling, which is based on the co nsideration of all possible orthogonalization orderings of the valence -connectivity basis and dominant descriptor analysis. This novel proce dure produced models that are better than the empirical models of Amid on et al. and the Kier-Hall models when considering the same source of experimental data.