A Structure-Property Study of the Solubility of Aliphatic-Alcohols in Water (CROSBI ID 220424)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Lučić, Bono ; Nikolić, Sonja ; Trinajstić, Nenad ; Jurić, Albin ; Mihalić, Zlatko
engleski
A Structure-Property Study of the Solubility of Aliphatic-Alcohols in Water
This report presents the best possible QSPR models for predicting the solubility of aliphatic alcohols in water that can be obtained with non-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 proposed a novel approach to the QSPR modelling, which is based on the consideration of all possible orthogonalization orderings of the valence-connectivity basis and dominant descriptor analysis. This novel procedure produced models that are better than the empirical models of Amidon et al. and the Kier-Hall models when considering the same source of experimental data.
structure-property study ; solubility in water ; aliphatic-alcohols ; molecular cconnectivity ; topological indexes ; descriptors
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