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

Jonathan Cetti , David Eike, Federico Maria Ferrero Vallana, H. Q. Nimal Gunaratne, Lynette A. M. Holland, Alberto Vaca Puga, Kenneth Seddon, Oreste Todini

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)2787–2798
Number of pages12
JournalJournal of Chemical and Engineering Data
Issue number9
Publication statusPublished - 14 Aug 2017


  • Vapor–Liquid Equilibria
  • Ionic Liquids
  • Perfume Raw Materials


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