Resumen
Activity coefficient of benzene at infinite dilution, ?8, in ionic liquids is significant for the development of a process involving these two chemicals such as extraction of benzene from hydrocarbon using ionic liquids (ILs). Nevertheless, since ionic liquids is considered as new solvent, the required ?8 is still far behind. In addition, the huge number of ILs, making the experimental measurement of ?8 is not efficient. Therefore, in this work, Conductor-like Screening Model for Real Solvent (COSMO-RS)-based group contribution approach with just few parameters is introduced for the prediction of ?8 of benzene at infinite dilution of ILs. Sigma profile-based descriptor is generated in COSMO-RS modelling analysis for the development of temperature dependent, namely Qualitative Structure Property Relationship (QSPR) models that follows Van?t Hoff equation. Three models with different number of parameters were developed. The result showed that the developed QSPR models with 11 parameters have R2= 0.97 and Root mean square deviation (RMSD) = 0.1, and therefore, can be used to predict the ?8 of benzene in ILs with high accuracy. Finally, the developed model was used to forecast ?8 of benzene in broad range of ILs yet to be measured. With total of 4425 ILs at 298.15K screened, the strongest interaction between ionic liquid and benzene is 1-methyl-3-(2,2,2-trifluoroethyl) Imidazolium Dihydrogen-Phosphate.