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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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

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liquid-vapor equilibrium
fatty acids
Equations of state
Fatty acids
Phase equilibria
esters
Esters
Screening
alcohols
Alcohols
equations of state
Fatty Acids
screening
conductors
predictions
Methanol
Ethanol
ethyl alcohol
methyl alcohol
Activity coefficients

All Science Journal Classification (ASJC) codes

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

Cite this

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title = "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",
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.",
author = "Yusuke Shimoyama and Toshio Abeta and Yoshio Iwai",
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T1 - 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

AU - Shimoyama, Yusuke

AU - Abeta, Toshio

AU - Iwai, Yoshio

PY - 2008/8/1

Y1 - 2008/8/1

N2 - 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.

AB - 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.

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