A group contribution method for estimation of glass transition temperature ionic liquids

被引：14

作者：

Gharagheizi, Farhad ^{[2
]}

Ilani-Kashkouli, Poorandokht ^{[2
]}

Mohammadi, Amir H. ^{[1
,3
]}

机构：

[1] MINES ParisTech, CEP TEP Ctr Energet & Procedes, F-77305 Fontainebleau, France

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

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

来源：

CHEMICAL ENGINEERING SCIENCE | 2012年 / 81卷

关键词：

Glass transition temperature; Ionic liquids; Group contribution; Chemical structure; Model; Prediction; NONELECTROLYTE ORGANIC-COMPOUNDS; CONTRIBUTION-BASED MODEL; PURE COMPOUNDS; SURFACE-TENSION; MOLECULAR APPROACH; QSPR APPROACH; FLASH-POINT; PREDICTION; ENTHALPY; PARACHOR;

D O I：

10.1016/j.ces.2012.06.052

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

In this study, a new accurate model is presented for estimation of the glass transition temperature of ionic liquids. To develop this simple model, the contribution of ILs' anions and cations are separately considered through a number of occurrences of 50 substructures (17 anion-based and 33 cation-based). This simple model shows a low average relative deviation (AARD) of 3.65% for a data set including 496 (396 for training and 100 for validation) experimental glass transition temperature. Furthermore, the predictive power of the model is evaluated using the NIST Standard Reference Database #147 data. The model shows an AARD% of 4.3%. (C) 2012 Elsevier Ltd. All rights reserved.

引用

页码：91 / 105

页数：15

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