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This contribution reports a recapitulation of our experimental and modeling study on thermodynamic behavior of binary systems containing N-alkylisoquinolinium ionic liquids (ILs) based on bis(trifluoromethylsulfonyl)imide anion, [CniQuin][NTf2] (n = 4,6,8). In particular, we report isothermal vapor-liquid equilibrium (VLE) phase diagrams and molar excess enthalpies of mixing (H(E)) for binary mixtures of [C8iQuin][NTf2] IL with various organic solutes including benzene, toluene, thiophene, pyridine, and butan-1-ol. The measured VLE data represented simple homozeotropic behavior with either negative or positive deviations from ideality, depending on polarity of the solute, temperature, and mole fraction of IL. In turn, the obtained data on H(E) were negative and positive for the mixtures containing aromatic hydrocarbons or thiophene and butan-1-ol, respectively, in the whole range of IL's concentration. All of the measured and some previously published data regarding phase behavior of [C8iQuin][NTf2] IL were analyzed and successfully described in terms of perturbed-chain statistical associating fluid theory (PC-SAFT). The methodology used in this work was described by us previously. In general, the proposed modeling results in VLE diagrams, which are in excellent agreement with experimental data. In the case of H(E), the results obtained are good as well but not so satisfactory such as those for VLE. Nevertheless, they seem to be very promising if one take into account the simplicity of the utilized molecular model against significant complexity of IL-based systems. Thus, we concluded that PC-SAFT equation of state can be viewed as a powerful and robust tool for modeling of systems involving ILs.

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New ionic liquids (ILs) for extractive removal of organic sulfur compounds from gasoline are proposed following the results of computer-aided molecular design (CAMD), comprising application of the extensive group contribution model for infinite dilution activity coefficients of molecular solutes in ILs presented previously [J. Chem. Inf. Model. 2016, 56, 1420−1437. Infinite dilution selectivity of model system thiophene/n-heptane was adopted as a benchmark property. The proposed structures, selected on the basis of screening of almost 25 800 cation−anion combinations, were synthesized and characterized from the point of view of their thermal behavior and fundamental physical properties, density, and dynamic viscosity. Besides, general remarks regarding an impact of cation/anion structure on extraction selectivity are highlighted and discussed based on the calculations carried out. Liquid−liquid phase equilibrium diagrams in ternary systems {IL + thiophene + n-heptane} were determined at T = 308.15 K in the entire range of feed composition in order to verify robustness and reliability of the applied CAMD approach. Finally, performance of the proposed extraction solvents in thiophene/n-heptane separation is confronted against 39 other ILs reported in the literature.