Group contribution model for estimation of surface tension of ionic liquids

In this communication, a reliable group contribution method is developed for estimation of surface tension of ionic liquids. A data set including 920 experimental data for 51 ionic liquids collected from various references is used to develop and assess the predictive capability of the model. The data set covers a temperature range of 268.3 through 743.7 K and a surface tension range of 0.02499 through 0.0647 N m−1. It employs a total of 19 sub-structures plus temperature to predict the surface tension. To better distinct the effects of anion and cation on the surface tension of ionic liquids, 12 sub-structures related to chemical structure of anion, and 7 substructures related to the chemical structure of cation were implemented. The results of this method show an average absolute relative deviation (AARD) of 3.6% from experimental data.

► A reliable group contribution method is presented for estimation of surface tension of ionic liquids.
► It employs a total of 19 sub-structures plus temperature to predict the surface tension of 51 ionic liquids.
► Results of this method show an average absolute relative deviation of 3.6% from experimental data.