Effect of isomers on partition coefficients for phenolic compounds in the 1-butyl-3-methylimidazolium hexafluorophosphate + water two-phase system

Yusuke Shimoyama, Kenta Ikeda, Feifei Su, Yoshio Iwai

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The partition coefficients for five phenolic compounds in the ionic liquid + water two-phase system were measured at 298.2 K by a static method. The ionic liquid focused on in this work was 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]). The effects of isomers for phenolic compounds on the partition coefficients were investigated. The partition coefficients of 2-ethylphenol are larger than those of 3- and 4-ethylphenols. For the phenols with three methyl or methylene groups, the partition coefficients of 2,3,5-trimethylphenol are higher than those of 4-propylphenol. An activity coefficient equation based on a conductor-like screening model was used for the prediction of the partition coefficients. The predicted results are in agreement with the experimental data within the order of magnitude of the partition coefficients. The profiles of the surface charge densities of the phenolic compounds on CH and OH groups for the phenols were used for the investigations of the isomer effects on the partition coefficients.

Original languageEnglish
Pages (from-to)3151-3154
Number of pages4
JournalJournal of Chemical and Engineering Data
Volume55
Issue number9
DOIs
Publication statusPublished - Sep 9 2010

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Ionic Liquids
Phenols
Ionic liquids
Isomers
Water
Activity coefficients
Surface charge
Charge density
Screening
1-butyl-3-methylimidazolium hexafluorophosphate
2-ethylphenol
4-ethylphenol
3-ethylphenol
4-propylphenol

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Effect of isomers on partition coefficients for phenolic compounds in the 1-butyl-3-methylimidazolium hexafluorophosphate + water two-phase system. / Shimoyama, Yusuke; Ikeda, Kenta; Su, Feifei; Iwai, Yoshio.

In: Journal of Chemical and Engineering Data, Vol. 55, No. 9, 09.09.2010, p. 3151-3154.

Research output: Contribution to journalArticle

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N2 - The partition coefficients for five phenolic compounds in the ionic liquid + water two-phase system were measured at 298.2 K by a static method. The ionic liquid focused on in this work was 1-butyl-3-methylimidazolium hexafluorophosphate ([bmim][PF6]). The effects of isomers for phenolic compounds on the partition coefficients were investigated. The partition coefficients of 2-ethylphenol are larger than those of 3- and 4-ethylphenols. For the phenols with three methyl or methylene groups, the partition coefficients of 2,3,5-trimethylphenol are higher than those of 4-propylphenol. An activity coefficient equation based on a conductor-like screening model was used for the prediction of the partition coefficients. The predicted results are in agreement with the experimental data within the order of magnitude of the partition coefficients. The profiles of the surface charge densities of the phenolic compounds on CH and OH groups for the phenols were used for the investigations of the isomer effects on the partition coefficients.

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