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

被引：15

作者：

Gharagheizi, Farhad ^{[1
]}

Ilani-Kashkouli, Poorandokht ^{[3
]}

Mirkhani, Seyyed Alireza ^{[1
]}

Farahani, Nasrin ^{[2
]}

Mohammadi, Amir H. ^{[4
,5
]}

机构：

[1] Islamic Azad Univ, Buinzahra Branch, Dept Chem Engn, Buinzahra, Iran

[2] Islamic Azad Univ, Buinzahra Branch, Dept Chem, Buinzahra, Iran

[3] Islamic Azad Univ, Sci & Res Branch, Dept Chem Engn, Tehran, Iran

[4] MINES ParisTech, CEP TEP Ctr Energet & Proc, F-77305 Fontainebleau, France

[5] Univ KwaZulu Natal, Sch Chem Engn, Thermodynam Res Unit, ZA-4041 Durban, South Africa

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 2012年 / 51卷 / 12期

关键词：

STRUCTURE-PROPERTY RELATIONSHIP; RECURSIVE NEURAL-NETWORKS; ORGANIC-COMPOUNDS; FLAMMABILITY LIMIT; MODEL; PREDICTION; TEMPERATURE; SOLUBILITY; VISCOSITY;

D O I：

10.1021/ie202646u

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

In this article, we present a comprehensive quantitative structure-property relationship (QSPR) to estimate the Henry's 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 (R-2) 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's law constants of various compounds in water.

引用

页码：4764 / 4767

页数：4

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