Evaluation of Heats of Combustion of Ionic Liquids through Use of Existing and Purpose-Built Models

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• 作者：Alpha-Oumar Diallo ; Guillaume Fayet ; Christophe Len ; Guy Marlair
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2012
• 出版时间：February 22, 2012
• 年：2012
• 卷：51
• 期：7
• 页码：3149-3156
• 全文大小：388K
• 年卷期：v.51,no.7(February 22, 2012)
• ISSN：1520-5045

文摘

This study focuses on the development of reliable methods for predicting heats of combustion of ionic liquids. A review of 18 existing empirical correlations giving heats of combustion developed in the early times of combustion science has been performed and re-examined in a scientifically sound manner for their ability to predict heats of combustion of ionic liquids. On the basis of a database of appropriate thermodynamic data established for 53 ionic liquids, the work showed that at least five models making use of constitutional descriptors give pretty good predictions. Moreover, a new purpose-built model for heats of combustion of ionic liquids has been developed using a multilinear regression. The model obtained from a training set of 40 molecules, meeting Organization for Economic Co-operation and Development guiding principles, revealed a good fit with literature values (R² = 0.989). This work is considered a starting point for better consideration of the safe use of ionic liquids in the context of green chemistry and biorefining.