A Semi-Classical Group-Interaction Contribution Method for the Prediction of the Melting Temperature of Ionic Liquids

Abstract

The melting temperature (T_m) of ionic liquids (ILs) was estimated with a group-interaction contribution method. This temperature is very important for modeling solid-liquid equilibrium and selecting ionic liquids as reaction media, among other things. The proposed method, based on the group-interaction contribution approach, uses two-order contributions and a correction term. A comprehensive database of 684 ionic liquids with different molecular structures was used to obtain all interaction contribution parameters and correction terms for all groups in the ionic liquids, including a wide range of cation and anion groups. The results showed that with an average absolute relative deviation of 5.04% and a correlation coefficient of 0.85, this linear model represents a reliable and simple approach for the estimation of the melting temperature of diverse ionic liquids based on knowledge of their molecular structure. Taking into account isomerism, it represents an advantage over traditional group contribution methods.