QSPR Molecular Approach for Estimating Henry鈥檚 Law Constants of Pure Compounds in Water at Ambient Conditions

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• 作者：Farhad Gharagheizi ; Poorandokht Ilani-Kashkouli ; Seyyed Alireza Mirkhani ; Nasrin Farahani ; Amir H. Mohammadi
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2012
• 出版时间：March 28, 2012
• 年：2012
• 卷：51
• 期：12
• 页码：4764-4767
• 全文大小：198K
• 年卷期：v.51,no.12(March 28, 2012)
• ISSN：1520-5045

文摘

In this article, we present a comprehensive quantitative structure鈥損roperty relationship (QSPR) to estimate the Henry鈥檚 law constant (H) of pure compounds in water at ambient conditions. This relationship is a multilinear equation containing eight chemical-structure-based parameters. The parameters were selected by the genetic algorithm multivariate linear regression (GA-MLR) method using more than 3000 molecular descriptors. The squared correlation coefficient of the model (R²) over 1954 pure compounds is equal to 0.983 (logarithmic-based data). Therefore, the model is comprehensive and accurate enough to be used to predict the Henry鈥檚 law constants of various compounds in water.