Development of an Infinite Dilution Activity Coefficient Prediction Model for Organic Solutes in Ionic Liquids with Modified Partial Equalization Orbital Electronegativity Method Derived Descriptors

The objective of this study was to develop a robust prediction model for the infinite dilution activity coefficients (γ∞) of organic molecules in diverse ionic liquid (IL) solvents. Electrostatic, hydrogen bond, polarizability, molecular structure, and temperature terms were used in model development. A feed-forward model based on artificial neural networks was developed with 34,754 experimental activity coefficients, a combination of 195 IL...