Predicting VLE and Odor Intensity of Mixtures Containing Fragrances with COSMO-SAC,Industrial & Engineering Chemistry Research

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Predicting VLE and Odor Intensity of Mixtures Containing Fragrances with COSMO-SAC
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-01-27 , DOI: 10.1021/acs.iecr.9b05474
Vanessa B. Xavier ₁ , Paula B. Staudt ₁ , Rafael de P. Soares ₁

Affiliation

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.

中文翻译：

用COSMO-SAC预测含香料混合物的VLE和气味强度

在这项研究中，使用COSMO-SAC预测了包含香料的二元，三元和四元系统的气液平衡（VLE）。使用了包含多种能量的模型变量来描述不同的氢键（酒精-酒精，酒精-酮，酒精-醚）。根据平衡蒸气成分，使用史蒂文斯幂定律对嗅觉强度范围进行计算，并利用更强的成分模型对质量进行感知，从而计算出气味强度和香料混合物的特性。COSMO-SAC在预测数据和测量数据之间取得了很好的一致性。模型预测与UNIFAC结果相似，但不使用任何二进制交互参数。根据这些结果，

更新日期：2020-01-29

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