Development of a group contribution method for estimating the thermal decomposition temperature of ionic liquids

Abstract

In this communication, a reliable group contribution (GC) method is presented for the estimation of the thermal decomposition temperature (Td) of ionic liquids. A dataset comprising experimental Td data for 613 ionic liquids (ILs) that covers a temperature range from 374 to 740K was collated from various literature sources. Approximately 80% of the dataset (Td data for 489 ILs) was used to develop the model and the remaining 20% (Td data for 124 ILs) was implemented to evaluate the predictive capability of the obtained model. The method uses a total of 30 substructures or structural functional groups to estimate the Td. In order to distinguish the effects of the anion and cation on the Td, 10 sub-structures related to the chemical structure of the anion, and 20 substructures related to the chemical structure of the cation were implemented. The results of this method show an average relative deviation (AARD%) of about 4.4% from dataset values. © 2013 Elsevier B.V.