Prediction of vapor-liquid equilibria for supercritical alcohol + fatty acid ester systems by SRK equation of state with Wong-Sandler mixing rule based on COSMO theory

Yusuke Shimoyama, Toshio Abeta, Yoshio Iwai

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18 Citations (Scopus)

Abstract

Vapor-liquid equilibria for supercritical alcohol + fatty acid ester systems were predicted by Soave-Redlich-Kwong (SRK) equation of state with the Wong-Sandler (WS) mixing rules based on an activity coefficient model by Conductor-like Screening Model (COSMO) theory. The predicted systems were methanol + methyl laurate, methanol + methyl myristate, ethanol + ethyl laurate, and ethanol + ethyl myristate systems from 493 to 543 K, near the critical temperatures of methanol (Tc = 512.6 K) and ethanol (Tc = 513.9 K). The excess Gibbs free energies for the mixing rule were determined from the COSMO-Segment Activity Coefficient (COSMO-SAC) model. The universal parameters in COSMO-SAC model were determined by fitting vapor-liquid equilibrium data for alcohol + alkyl acetate systems at low pressures. Predictions for the liquid phase by SRK/WS/COSMO-SAC reproduced the experimental data more accurately than calculations made with SRK/WS/UNIFAC.

Original languageEnglish
Pages (from-to)4-9
Number of pages6
JournalJournal of Supercritical Fluids
Volume46
Issue number1
DOIs
Publication statusPublished - Aug 1 2008

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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