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

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Procter & Gamble Sharon Woods Innovation Center, 11520 Reed Hartman Highway, Cincinnati, Ohio 45241, United States
Procter & Gamble Beckett Ridge Building, 8611 Beckett Road, West Chester, Ohio 45069, United States
§ The QUILL Centre, The Queen’s University of Belfast, Stranmillis Road, Belfast BT9 5AG, United Kingdom
Procter & Gamble London Innovation Centre, Whitehall Lane, Egham, Surrey TW20 9NW, United Kingdom
Procter & Gamble Brussels Innovation Centre, Temselaan 100, B-1853 Strombeek-Bever, Brussels, Belgium
Cite this: J. Chem. Eng. Data 2017, 62, 9, 2787–2798
Publication Date (Web):August 14, 2017
https://doi.org/10.1021/acs.jced.7b00116
Copyright © 2017 American Chemical Society

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    Abstract

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    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.

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    Cited By

    This article is cited by 4 publications.

    1. Ume Tahir, Abul Hussam, Pritha Roy, Irina Hashmi. Noncovalent Association and Partitioning of Some Perfume Components at Infinite Dilution with Myelin Basic Protein Pseudophase in Normal Saline. Langmuir 2021, 37 (16) , 4793-4801. https://doi.org/10.1021/acs.langmuir.0c03475
    2. Vanessa B. Xavier, Paula B. Staudt, Rafael de P. Soares. Predicting VLE and Odor Intensity of Mixtures Containing Fragrances with COSMO-SAC. Industrial & Engineering Chemistry Research 2020, 59 (5) , 2145-2154. https://doi.org/10.1021/acs.iecr.9b05474
    3. Paula Berton, Julia L. Shamshina, Katharina Bica, Robin D. Rogers. Ionic Liquids as Fragrance Precursors: Smart Delivery Systems for Volatile Compounds. Industrial & Engineering Chemistry Research 2018, 57 (47) , 16069-16076. https://doi.org/10.1021/acs.iecr.8b02903
    4. Yu-Jie Yin, Chen Chen, Yang-Hui Luo, Bai-Wang Sun. Three new co-crystals of 2,3,5,6-tetramethyl pyrazin with different substituted aromatic compounds _ crystal structure, spectroscopy and Hirshfeld analysis. Journal of Molecular Structure 2021, 1241 , 130580. https://doi.org/10.1016/j.molstruc.2021.130580

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