Abstract

The melting points of several imidazolium-based ionic liquids or ionic liquid analogues were correlated using the CODESSA program in order to develop predictive tools for determination of suitable ionic liquid salts. The data set consisted of melting point data (C) for 104 substituted imidazolium bromides divided on the basis of the N-substituents into three subsets: A-57 compounds, B-29 compounds, and C-18 compounds. The 45 benzimidazolium bromides form set D. Five-parameter correlations were obtained for (i) set A with R² = 0.7442, (ii) set B with R² = 0.7517, and (iii) set D with R² = 0.6899, while set C was correlated with a three parameter equation with R² = 0.9432. These descriptors for predicting the melting points of the imidazolium and benzimidazolium bromides were based on the size and electrostatic interactions in the cations.