Exploring the Influence of Ionic Liquid Anion Structure on Gas-Ionic Liquid Partition Coefficients of Organic Solutes Using Machine Learning.

ABSTRACT: This article presents an in-depth investigation into the influence of anionic structures of ionic liquids (ILs) on gas-ionic liquid partition coefficients (log K) of organic solutes in three ILs. While the primary objective was to examine whether there is a relationship between the molecular structure of the IL anion component and log K, additionally it was looked at whether the molecular descriptors of the anion in the relationships encode possible molecular interactions during the miscibility and partitioning in the IL. The research involves the compilation of data series of experimental log K values, where the cation component is constant. Such representative data series were obtained for three solutes─benzene, cyclohexane, and methanol─in three ILs with a uniform c

SUBMITTER: Toots KM 

PROVIDER: S-EPMC11562803 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature