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 journalArticle

2 Citations (Scopus)

Abstract

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
Volume62
Issue number9
DOIs
Publication statusPublished - 14 Aug 2017

Keywords

  • Vapor–Liquid Equilibria
  • Ionic Liquids
  • Perfume Raw Materials
  • COSMO-RS

Fingerprint Dive into the research topics of 'Modeling the Vapor–Liquid Equilibria of Ionic Liquids Containing Perfume Raw Materials'. Together they form a unique fingerprint.

  • Cite this

    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