Evaluation of heats of combustion of ionic liquids through use of existing and purpose-built models - Ineris - Institut national de l'environnement industriel et des risques Access content directly
Journal Articles Industrial and engineering chemistry research Year : 2012

Evaluation of heats of combustion of ionic liquids through use of existing and purpose-built models

Abstract

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.
Not file

Dates and versions

ineris-00963366 , version 1 (21-03-2014)

Identifiers

Cite

Alpha-Oumar Diallo, Guillaume Fayet, Christophe Len, Guy Marlair. Evaluation of heats of combustion of ionic liquids through use of existing and purpose-built models. Industrial and engineering chemistry research, 2012, 51 (7), pp.3149-3156. ⟨10.1021/ie2023788⟩. ⟨ineris-00963366⟩

Collections

INERIS
126 View
0 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More