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

Bono Lučić orcid id orcid.org/0000-0001-7232-2007 ; The Rugjer Bošković Institute, HR-10 001 Zagreb, The Republic of Croatia
Sonja Nikolić ; The Rugjer Bošković Institute, HR-10 001 Zagreb, The Republic of Croatia
Nenad Trinajstić ; The Rugjer Bošković Institute, HR-10 001 Zagreb, The Republic of Croatia
Albin Jurić ; Department of Chemistry, Agricultural Institute, HR-43 260 Križevci, The Republic of Croatia
Zlatko Mihalić ; Faculty of Natural Sciences, The University of Zagreb, HR-10 001 Zagreb, The Republic of Croatia


Puni tekst: engleski pdf 23.322 Kb

str. 417-434

preuzimanja: 352

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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 or- thogonalization 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.

Ključne riječi

Hrčak ID:

136704

URI

https://hrcak.srce.hr/136704

Posjeta: 722 *