In this work, the vapour-liquid equilibria of binary and multinary systems comprising of perfume raw materials and ionic liquids have been computed using two different models: COSMO-RS, a solvation model, and UNIFAC, a group contribution method. For systems already well known in the literature, a comparison with experimental data was performed, and good agreement was observed with both models. Although UNIFAC was not applicable to nonparameterised ionic liquids, COSMO-RS proved very reliable in predicting the vapour-liquid equilibria (VLE) of solutions of perfume raw materials (PRMs) in new-to-the-world ionic liquids. This opens the door for the prediction and modelling of new formulations for novel consumer products, prior to embarking on detailed experimental investigations.
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