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

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 243 K < T < 555.6 K for 268 solutes and 692 solvents is provided in the electronic supporting information of this work. Additionally, we performed an inter- and extrapolation data analysis algorithm using the Van ‘t Hoff equation to extend the γ_i^∞ data points at 298.15 K. 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.