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 nonparametrized 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.
- Vapor–Liquid Equilibria
- Ionic Liquids
- Perfume Raw Materials
Cetti , J., Eike, D., Ferrero Vallana, F. M., Gunaratne, H. Q. N., Holland, L. A. M., Vaca Puga, A., Seddon, K., & Todini, O. (2017). Modeling the Vapor–Liquid Equilibria of Ionic Liquids Containing Perfume Raw Materials. Journal of Chemical and Engineering Data, 62(9), 2787–2798. https://doi.org/10.1021/acs.jced.7b00116