作者
Farhad Gharagheizi, Ali Eslamimanesh, Farhad Farjood, Amir H Mohammadi, Dominique Richon
发表日期
2011/10/5
期刊
Industrial & Engineering Chemistry Research
卷号
50
期号
19
页码范围
11382-11395
出版商
American Chemical Society
简介
The solubility parameter is considered to be a significant parameter for the chemical industry. In this study, the quantitative structure–property relationship (QSPR) method is applied to develop three models for determination of the solubility parameters of pure nonelectrolyte organic compounds at 298.15 K and atmospheric pressure. To propose comprehensive, reliable, and predictive models, about 1400 data belonging to experimental solubility parameter values of various nonelectrolyte organic compounds are studied. The genetic function approximation (GFA) mathematical approach is applied for selection of proper model parameters (molecular descriptors) and to develop a linear QSPR model. To study the nonlinear relations between the selected molecular descriptors and the solubility parameter, two approaches are pursued: the three-layer feed forward artificial neural networks (3FFANN) and the least …
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