Modeling the Vapor Liquid Equilibria of Ionic Liquids Containing Perfume Raw Materials

[EN] In this work, the vapor liquid equilibria of binary and multinary systems comprise 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 non-parametrized ionic liquids, COSMO-RS proved very reliable in predicting the vapor liquid equilibria of solutions of perfume raw materials in new-to-the world ionic liquids. This opens the door for the prediction and modeling of new formulations for novel consumer products, prior to embarking on detailed experimental investigations. F.M.F.V. thanks the EPSRC and Procter & Gamble for the award of a doctoral studentship. Cetti, J.; Eike, D.; Ferrero Vallana, FM.; Gunaratne, HQN.; Holland, LA.; Puga, AV.; Seddon, KR... (2017). Modeling the Vapor Liquid Equilibria of Ionic Liquids Containing Perfume Raw Materials. Journal of Chemical & Engineering Data. 62(9):2787-2798. https://doi.org/10.1021/acs.jced.7b00116