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
收藏
页码：4764 / 4767
页数：4
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