論文

査読有り
2020年4月

Local composition models for predicting Kamlet-Taft dipolarity/polarizability of nonaqueous binary and ternary mixtures

Journal of Molecular Liquids
  • Alif Duereh
  • ,
  • Haixin Guo
  • ,
  • Yoshiyuki Sato
  • ,
  • Hiroshi Inomata

304
開始ページ
112691
終了ページ
112691
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/j.molliq.2020.112691
出版者・発行元
ELSEVIER

© 2020 Elsevier B.V. Local composition models of newly proposed Wilson solvation (WS) model and preferential solvation (PS) model were developed for predicting Kamlet-Taft (KT) dipolarity/polarizability (π*) of binary and ternary solvent mixtures. The WS model could correlate the π* data of eleven nonpolar (1) - polar (2) liquid mixtures that gave an average relative deviation (ARD) of 5.4%, compared with the PS model (3.7%). The WS and PS parameters obtained from correlations were generalized to have a linear relationship with dipole moment (μ). The resulting linear relationship allows the predicted π* values of 24 additional binary mixtures to within an overall ARD of 9.3%, by knowing only pure component π* and μ values. The WS and PS models were applied to predictions of nonaqueous ternary systems for KT π* values, KT basicity, KT acidity and Reichardt normalized polarity that gave an overall ARD of 5.8% for WS model and 3.3% for PS model. Application of the models makes it is possible to identify favorable compositions of ternary (heptane-ethyl acetate-ethanol) solvents being used in replacements of dichloromethane for chromatography and other chemical ternary systems that require only binary polarity data.

Web of Science ® 被引用回数 : 4

リンク情報
DOI
https://doi.org/10.1016/j.molliq.2020.112691
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000525305500027&DestApp=WOS_CPL
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85079855554&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85079855554&origin=inward
URL
http://www.sciencedirect.com/science/article/pii/S0167732219360660
ID情報
  • DOI : 10.1016/j.molliq.2020.112691
  • ISSN : 0167-7322
  • eISSN : 1873-3166
  • ORCIDのPut Code : 68944662
  • SCOPUS ID : 85079855554
  • Web of Science ID : WOS:000525305500027

エクスポート
BibTeX RIS