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

ABSTRACT: 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 solvents (88 cations and 38 anions), and 147 organic solutes at a temperature range of 298 to 408 K. The root mean squared error (RMSE) of the training set and test set was 0.219 and 0.235, respectively. The R ² of the training set and the test set was 0.984 and 0.981, respectively. The applicability domain was dete

SUBMITTER: Jeon HN 

PROVIDER: S-EPMC8210453 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature