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Correlation of the Melting Points of Potential Ionic Liquids (Imidazolium Bromides and Benzimidazolium Bromides) Using the CODESSA Program

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journal contribution
posted on 14.02.2002, 00:00 by Alan R. Katritzky, Ritu Jain, Andre Lomaka, Ruslan Petrukhin, Mati Karelson, Ann E. Visser, Robin D. Rogers
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.