Predicting VLE and Odor Intensity of Mixtures Containing Fragrances with COSMO-SAC

In this study, vapor–liquid equilibria (VLE) of binary, ternary, and quaternary systems containing fragrances were predicted using COSMO-SAC. A model variant including multiple energies for the description of different hydrogen bonds (alcohol–alcohol, alcohol–ketone, alcohol–ether) was used. Based o...

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Bibliographic Details
Published in:Industrial & engineering chemistry research 2020-02, Vol.59 (5), p.2145-2154
Main Authors: Xavier, Vanessa B, Staudt, Paula B, de P. Soares, Rafael
Format: Article
Language:English
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Summary:In this study, vapor–liquid equilibria (VLE) of binary, ternary, and quaternary systems containing fragrances were predicted using COSMO-SAC. A model variant including multiple energies for the description of different hydrogen bonds (alcohol–alcohol, alcohol–ketone, alcohol–ether) was used. Based on equilibrium vapor compositions, odor intensity, and character of fragrance mixtures were calculated using Stevens’ power law for olfaction intensity scale and stronger component model for quality perception. Very good agreement between predicted and measured data was obtained with COSMO-SAC. Model predictions were similar to UNIFAC outcomes, but without using any binary interaction parameter. Based on these results, this study also indicates the possibility to use COSMO-SAC to predict VLE in mixtures that contain fragrances with missing UNIFAC parameters.
ISSN:0888-5885
1520-5045
DOI:10.1021/acs.iecr.9b05474