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

Alpha-Oumar Diallo (1, 2) , Guillaume Fayet (1) , Christophe Len (2) , Guy Marlair (1)

1 INERIS - Institut National de l'Environnement Industriel et des Risques
2 Ecole Supérieure de Chimie Organique et Minérale

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.

Keywords: IONIC LIQUIDS; HEATS OF COMBUSTION; PREDICTION MODELS; CORRELATIONS

Domains: Engineering Sciences [physics]

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⟩