Naslov
A Structure-Property Study of the Solubility of Aliphatic-Alcohols in Water

Autori
Lučić, Bono ; Nikolić, Sonja ; Trinajstić, Nenad ; Jurić, Albin ; Mihalić, Zlatko

Izvornik
Croatica chemica acta (0011-1643) 68 (1995), 3; 417-434

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
structure-property study ; solubility in water ; aliphatic-alcohols ; molecular cconnectivity ; topological indexes ; descriptors

Sažetak
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.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

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