posted on 2012-02-22, 00:00authored byAlpha-Oumar Diallo, Guillaume Fayet, Christophe Len, Guy Marlair
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.