An extended COSMO-SAC method for the prediction of carboxylic acid solubility

Sung Shin Kang; Jonghwi Lee; Jeong Won Kang

doi:10.1016/j.fluid.2020.112673

An extended COSMO-SAC method for the prediction of carboxylic acid solubility

Sung Shin Kang, Jonghwi Lee, Jeong Won Kang

Department of Chemical and Biological Engineering

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

The COSMO-SAC model provides a convenient method for predicting the phase behavior of components with minimal information about molecules using quantum-mechanical principles. During the past few years, several researchers tried to improve the prediction capability with modifications to hydrogen bonding terms and other methods of calculation. In this contribution, we focused on carboxylic acid groups, which may exhibit different hydrogen-bond behavior as compared with alcohols. The calculation scheme in COSMO-SAC (2017 version) was slightly modified to encompass a hydrogen-bond term specifc to carboxylic acid groups. The parameters for the extended COSMO-SAC model were fitted using 559 data points. The characteristics of the extended model were investigated for the prediction capability of binary solubility, ternary solubility, and vapor-liquid equilibrium data. The results show that the extension correctly predicts the phase behavior of mixtures containing carboxylic acids.

Original language	English
Article number	112673
Journal	Fluid Phase Equilibria
Volume	521
DOIs	https://doi.org/10.1016/j.fluid.2020.112673
Publication status	Published - 2020 Oct 15

Bibliographical note

Funding Information:
This work was supported by a National Research Foundation of Korea ( NRF ) grant funded by the Korea government ( MSIT ) ( NRF-2018R1A2B6007002 , NRF-2014R1A5A1009799 , and NRF-2019M3E6A1064876 ).

Publisher Copyright:
© 2020

Keywords

COSMO-SAC
Carboxylic acid
Solid-liquid equilibrium
Solubility prediction

ASJC Scopus subject areas

Chemical Engineering(all)
Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.fluid.2020.112673

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title = "An extended COSMO-SAC method for the prediction of carboxylic acid solubility",

abstract = "The COSMO-SAC model provides a convenient method for predicting the phase behavior of components with minimal information about molecules using quantum-mechanical principles. During the past few years, several researchers tried to improve the prediction capability with modifications to hydrogen bonding terms and other methods of calculation. In this contribution, we focused on carboxylic acid groups, which may exhibit different hydrogen-bond behavior as compared with alcohols. The calculation scheme in COSMO-SAC (2017 version) was slightly modified to encompass a hydrogen-bond term specifc to carboxylic acid groups. The parameters for the extended COSMO-SAC model were fitted using 559 data points. The characteristics of the extended model were investigated for the prediction capability of binary solubility, ternary solubility, and vapor-liquid equilibrium data. The results show that the extension correctly predicts the phase behavior of mixtures containing carboxylic acids.",

keywords = "COSMO-SAC, Carboxylic acid, Solid-liquid equilibrium, Solubility prediction",

author = "Kang, {Sung Shin} and Jonghwi Lee and Kang, {Jeong Won}",

note = "Funding Information: This work was supported by a National Research Foundation of Korea ( NRF ) grant funded by the Korea government ( MSIT ) ( NRF-2018R1A2B6007002 , NRF-2014R1A5A1009799 , and NRF-2019M3E6A1064876 ). Publisher Copyright: {\textcopyright} 2020",

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doi = "10.1016/j.fluid.2020.112673",

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AU - Kang, Sung Shin

AU - Lee, Jonghwi

AU - Kang, Jeong Won

N1 - Funding Information: This work was supported by a National Research Foundation of Korea ( NRF ) grant funded by the Korea government ( MSIT ) ( NRF-2018R1A2B6007002 , NRF-2014R1A5A1009799 , and NRF-2019M3E6A1064876 ). Publisher Copyright: © 2020

PY - 2020/10/15

Y1 - 2020/10/15

N2 - The COSMO-SAC model provides a convenient method for predicting the phase behavior of components with minimal information about molecules using quantum-mechanical principles. During the past few years, several researchers tried to improve the prediction capability with modifications to hydrogen bonding terms and other methods of calculation. In this contribution, we focused on carboxylic acid groups, which may exhibit different hydrogen-bond behavior as compared with alcohols. The calculation scheme in COSMO-SAC (2017 version) was slightly modified to encompass a hydrogen-bond term specifc to carboxylic acid groups. The parameters for the extended COSMO-SAC model were fitted using 559 data points. The characteristics of the extended model were investigated for the prediction capability of binary solubility, ternary solubility, and vapor-liquid equilibrium data. The results show that the extension correctly predicts the phase behavior of mixtures containing carboxylic acids.

AB - The COSMO-SAC model provides a convenient method for predicting the phase behavior of components with minimal information about molecules using quantum-mechanical principles. During the past few years, several researchers tried to improve the prediction capability with modifications to hydrogen bonding terms and other methods of calculation. In this contribution, we focused on carboxylic acid groups, which may exhibit different hydrogen-bond behavior as compared with alcohols. The calculation scheme in COSMO-SAC (2017 version) was slightly modified to encompass a hydrogen-bond term specifc to carboxylic acid groups. The parameters for the extended COSMO-SAC model were fitted using 559 data points. The characteristics of the extended model were investigated for the prediction capability of binary solubility, ternary solubility, and vapor-liquid equilibrium data. The results show that the extension correctly predicts the phase behavior of mixtures containing carboxylic acids.

KW - COSMO-SAC

KW - Carboxylic acid

KW - Solid-liquid equilibrium

KW - Solubility prediction

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VL - 521

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

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ER -

An extended COSMO-SAC method for the prediction of carboxylic acid solubility

Abstract

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Keywords

ASJC Scopus subject areas

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