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

共 50 条

[1] A QSPR Model for Henry's Law Constants of Organic Compounds in Water and Ethanol for Distilled Spirits
White, John
Graf, Johnathan
Haines, Samuel
Sathitsuksanoh, Noppadon
Berson, R. Eric
Jaeger, Vance W.
CHEMPLUSCHEM, 2025, 90 (01):
[2] Henry's Law constants for ogranic compounds in water
Yaws, Carl
Yang, Haur-Chung
Pan, Xiang
Chemical Engineering (New York), 1991, 98 (11): : 179 - 185
[3] Solubility & Henry's Law constants for sulfur compounds in water
Yaws, CL
Bajaj, P
Singh, H
Pike, RW
CHEMICAL ENGINEERING, 2003, 110 (08) : 60 - 64
[4] Solubility & Henry's law constants for chlorinated compounds in water
Yaws, CL
Narasimhan, PK
Lou, HH
Pike, RW
CHEMICAL ENGINEERING, 2005, 112 (02) : 50 - +
[5] QSPR study of the Henry's law constant for heterogeneous compounds
Duchowicz, Pablo R.
Aranda, Jose F.
Bacelo, Daniel E.
Fioressi, Silvina E.
CHEMICAL ENGINEERING RESEARCH & DESIGN, 2020, 154 : 115 - 121
[6] HENRY LAW CONSTANTS FOR ORGANIC 362 COMPOUNDS IN WATER
YAWS, C
YANG, HC
XIANG, P
CHEMICAL ENGINEERING, 1991, 98 (11) : 179 - 185
[7] Solubility and Henry's Law Constants for Amines in Water
Yaws, Carl L.
Hopper, Jack R.
Mishra, Sunil R.
Pike, Ralph W.
Chemical Engineering (New York), 2001, 108 (08): : 84 - 88
[8] Solubility and Henry's law constants for amines in water
Yaws, CL
Hopper, JR
Mishra, SR
Pike, RW
CHEMICAL ENGINEERING, 2001, 108 (08) : 84 - 88
[9] Calculating solubility & Henry's law constants for gases in water
Yaws, Carl L.
Hopper, Jack R.
Wang, Xiaomei
Rathinsamy, Anand K.
Pike, Ralph W.
Chemical Engineering (New York), 1999, 106 (06):
[10] Calculating solubility & Henry's Law constants for gases in water
Yaws, CL
Hopper, JR
Wang, XM
Rathinsamy, AK
Pike, RW
CHEMICAL ENGINEERING, 1999, 106 (06) : 102 - 105

← 1 2 3 4 5 →