An extended COSMO-SAC method for the prediction of carboxylic acid solubility
DC Field | Value | Language |
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dc.contributor.author | Kang, Sung Shin | - |
dc.contributor.author | Lee, Jonghwi | - |
dc.contributor.author | Kang, Jeong Won | - |
dc.date.accessioned | 2021-12-08T22:01:51Z | - |
dc.date.available | 2021-12-08T22:01:51Z | - |
dc.date.created | 2021-08-30 | - |
dc.date.issued | 2020-10-15 | - |
dc.identifier.issn | 0378-3812 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/130419 | - |
dc.description.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. (C) 2020 Published by Elsevier B.V. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | ELSEVIER | - |
dc.subject | LIQUID-VAPOR-EQUILIBRIUM | - |
dc.subject | SIGMA-PROFILE DATABASE | - |
dc.subject | MIXED-SOLVENT SYSTEMS | - |
dc.subject | SUCCINIC ACID | - |
dc.subject | PHASE-EQUILIBRIUM | - |
dc.subject | ADIPIC ACID | - |
dc.subject | MOLECULE SOLUBILITY | - |
dc.subject | BENZOIC-ACID | - |
dc.subject | IMPROVEMENT | - |
dc.subject | MIXTURES | - |
dc.title | An extended COSMO-SAC method for the prediction of carboxylic acid solubility | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Kang, Jeong Won | - |
dc.identifier.doi | 10.1016/j.fluid.2020.112673 | - |
dc.identifier.scopusid | 2-s2.0-85087591669 | - |
dc.identifier.wosid | 000560669800008 | - |
dc.identifier.bibliographicCitation | FLUID PHASE EQUILIBRIA, v.521 | - |
dc.relation.isPartOf | FLUID PHASE EQUILIBRIA | - |
dc.citation.title | FLUID PHASE EQUILIBRIA | - |
dc.citation.volume | 521 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Thermodynamics | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Engineering | - |
dc.relation.journalWebOfScienceCategory | Thermodynamics | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Engineering, Chemical | - |
dc.subject.keywordPlus | LIQUID-VAPOR-EQUILIBRIUM | - |
dc.subject.keywordPlus | SIGMA-PROFILE DATABASE | - |
dc.subject.keywordPlus | MIXED-SOLVENT SYSTEMS | - |
dc.subject.keywordPlus | SUCCINIC ACID | - |
dc.subject.keywordPlus | PHASE-EQUILIBRIUM | - |
dc.subject.keywordPlus | ADIPIC ACID | - |
dc.subject.keywordPlus | MOLECULE SOLUBILITY | - |
dc.subject.keywordPlus | BENZOIC-ACID | - |
dc.subject.keywordPlus | IMPROVEMENT | - |
dc.subject.keywordPlus | MIXTURES | - |
dc.subject.keywordAuthor | COSMO-SAC | - |
dc.subject.keywordAuthor | Solubility prediction | - |
dc.subject.keywordAuthor | Carboxylic acid | - |
dc.subject.keywordAuthor | Solid-liquid equilibrium | - |
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