(583f) Computer-Aided Molecular Design for Viscosities and Melting Points of Ionic Liquids

The equations for obtaining the viscosities and melting points of ionic liquids were built. These equations could be applied imidazolium, pyridinium or ammonium cation with some kind of anions. Molecular descriptors for predicting viscosities and melting points of these ionic liquids were based on the size and electrostatic properties in the cations. To determine coefficients in none linear equation, genetic algorithm (GA) were adapted. Fourteen-parameter correlation was obtained for viscosity with R² = 0.9464. However, melting point correlation was hard to converge especially with BF₄ anion salts. In addition, we developed the prediction models of the viscosities, melting points, and electric conductivities by means of the group contribution method. Using this group contribution method, we developed reverse-design system which exhaustively generate ionic liquids structure corresponding to certain physical properties.