A group contribution method to predict the thermal decomposition temperature of ionic liquids

A new model based on group contribution method to predict the decomposition temperature of several ionic liquids is developed. Experimental data of 120 ionic liquids were used to obtain the contributions for the cation-anion groups in a correlation set. The optimum parameters of the method were obtained using a genetic algorithm-based on multivariate linear regression. Then, the melting temperatures of another 78 ionic liquids were predicted, and the results were compared with experimental data available in the literature. The results show that the group contribution method represents an excellent alternative for the estimation of the decomposition point of diverse ionic liquids from the knowledge of their molecular structure with a correlation coefficient of 0.9359 and average deviation of 4%. (C) 2012 Elsevier B.V. All rights reserved.