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• 3-Component Margules equation was used to predict vapor–liquid equilibria. • Infinite dilution activity coefficients are the sole input for solvent pre-selection. • Industrial cases were used to validate the approach. • Molecular solvents, ILs and DESs were incorporated in the screening. We present an easily accessible, open-access approach for fast pre-selection of solvents for extractive distillation at isobaric and isothermal conditions. The method uses the three-component Margules equation, which can predict vapor–liquid equilibria (VLE) in ternary systems with the infinite dilution activity coefficients, γ i ∞ , as sole input parameters. This approach is accessible for anybody regardless of the availability of process simulators or other dedicated software to predict VLE, and can be combined with open access γ i ∞ to perform solvent screening. This approach shows a deviation in VLE of <5% for non-hydrogen bond donating mixtures, while for highly dissimilar (e.g. alkane – alcohol) mixtures the deviation can be >10%. The presented method identifies molecular solvents for case studies where the same or similar solvents have also been reported in literature or are already applied on the industrial level, showing realistic pre-selection outcomes. Furthermore, small, cyclic, polar, molecular solvents are identified to induce preferential interactions and several structurally similar solvents, e.g. ethylene carbonate, dihydrolevoglucosenone and y-valerolactone, are identified to be potential alternative solvents. Among the ionic liquids (ILs) and deep eutectic solvents (DESs), the morpholinium and ammonium structures are identified to have the highest potential for increasing relative volatilities, they also show lower toxicity than other cations. This method thus proves to be able to perform early-stage pre-screening among new classes of solvents which generates information on the minimum required solvent to feed ratio (S F min ) for energy-efficient distillation from γ i ∞ obtained by measurement or from literature. [ABSTRACT FROM AUTHOR]

• Infinite dilution activity coefficients (IDACs) were reviewed. • IDACs for a total of 268 solutes in 692 solvents were reviewed. • From the 77.173 IDACs reviewed, solvent effects were visualized. • Utilizing Van 't Hoff's law in an algorithm, IDACs at varying T were compared. • Visualized trends for molecular solvents but also for ionic liquids. 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. [ABSTRACT FROM AUTHOR]