Prediction of The Ionic Conductivity and Viscosity of Ionic Liquids by QSPR Using Descriptors of Group Contribution Type

Abstract

Predictive models for representing the ionic conductivity and viscosity of ionic liquids (ILs) were constructed using a polynomial expansion model, coupled with descriptors of group contribution type. These equations could be applied to cations of alkyl amine, pyrole, piperidine, pyridine, imidazole and pyrazole, with the following anions: TFSI, Br, Cl, PF6, BF4, CF3SO3, CF3BF3, and C2F5BF3. To determine coefficients in non-linear equations, genetic algorithms were adapted. Calculated results gave good correlation accuracy of ionic conductivity and viscosity. An examination of the predictive performance was also attempted by comparing the calculated with experimental values not used for the determination of the parameters.