Trends in Solvent Impact on Infinite Dilution Activity Coefficients of Solutes Reviewed and Visualized Using an Algorithm to Support Selection of Solvents for Greener Fluid Separations

Abstract The infinite dilution activity coefficient, γ i ∞ , is a frequently used molecular descriptor to pre-select a solvent for various kinds of fluid separations. Unfortunately, information related to these coefficients is scattered through-out the open literature. Therefore, an open-source γ i ∞ -database containing 77.173 γ i ∞ data points over the temperature interval 243K γ i ∞ data points at 298.15K. The γ i ∞ for five solutes (n-hexane, benzene, chloroform, acetone and ethanol) in a wide range of molecular solvents and ionic liquids (ILs) were compared. Various trends between the molecular solvent structure and the γ i ∞ are visualized, which allows for not only a pre-selection of solvents for targeted γ i ∞ but also visualizes the effect molecular modification of the solvent will have on the γ i ∞ . Overall, the presented methodology is complementary to approaches using simulation software, and helps acquiring a detailed understanding of the effect of the solvent structure on the γ i ∞ , which will facilitate solvent pre-selection in an early process design stage towards greener fluid separations.