Chemical Engineering Science, Vol.84, 557-563, 2012
Quantitative structure-property relationship for thermal decomposition temperature of ionic liquids
In this study, a wide literature survey has been conducted to gather an extensive set of thermal decomposition temperature (T-d) data for ionic liquids (ILs). A data set consisting of T-d data for 586 ILs was collated from 71 different literature sources. Using this data set, a reliable quantitative structure-property relationship has been developed. In order to consider the effects of the anion and cation on the T-d of ILs, both anion-based and cation-based molecular descriptors were considered. Finally, a genetic function approximation method was used which selected 6 molecular descriptors for anions, and 6 molecular descriptors for cations to develop the model. The predictive capability of the 12-parameter model was evaluated using several validation techniques. Its applicability domain is discussed. The proposed model produces an acceptable average relative deviation of less than 5.2% taking into consideration all 586 experimental data values. (C) 2012 Elsevier Ltd. All rights reserved.