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· COSMO-RS is a suitable tool for the systems of IL and non-/weak-polar hydrocarbon.
· Mutual solubility database of 13,650 ILs and four C6-hydrocarbons are established.
· Cation & anion have a great effect on mutual solubility of IL and C6-hydrocarbon.
· Misfit & vdW interaction jointly affect mutual solubility of IL and C6-hydrocarbon.
· Misfit interactions are more important in mutual solubility of IL and C6-hydrocarbon.
When considering the usage of ionic liquids (ILs) for reactions and separations involving non-polar or weak-polar hydrocarbons, the knowledge of the mutual solubility behaviors of ILs and hydrocarbons is of the utmost importance. In this work, taking four typical C6-hydrocarbons namely benzene, cyclohexene, cyclohexane, and hexane as representatives, the mutual solubility of ILs and non-polar or weak-polar hydrocarbons are systematically studied based on the COSMO-RS model. The reliability of COSMO-RS for these systems is first evaluated by comparing experimental and predicted hydrocarbon-in-IL activity coefficient at infinite dilution and binary/ternary liquid-liquid equilibria of related systems. Then, the mutual solubility of the four hydrocarbons and 13,650 ILs (composed by 210 cations and 65 anions) are predicted. The effect of different IL structural characteristics including alkyl chain length, cation family/symmetry/functional group, and anion on the IL-hydrocarbon mutual solubility behaviors are further analyzed by the analyses of interaction energy and screen charge distribution. The mutual solubility databases and the structural effects identified thereon could provide useful guidance for IL selection in related applications.
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