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Theoretical prediction for the infinite dilution activity coefficients of organic compounds in ionic liquids

  • Articles/Physical Chemistry
  • Published:
Chinese Science Bulletin

Abstract

On the basis of the theoretical linear solvation energy relationship (TLSER) suggested by Wilson et al. and the quantum chemical descriptors computed by AM1 Hamiltonian, a predicting model was developed to characterize the activity coefficients at infinite dilution γ ∞i of 34 organic solutes in ionic liquids (ILs) 1-butyl-3-methylimidazolium trifluoromethanesulfonate ([BMIM][CF3SO3]) and 1-propyl-2,3-dimethylimidazolium tetrafluoroborate ([PDMIM][BF4]) at 323.15 K. The results showed that the model had an good correlation and could successfully describe γ ∞i . In addition, correlation parameters are analyzed to understand the interactions that affect infinite dilution activity coefficients.

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Authors and Affiliations

  1. Department of Chemical Engineering, Beijing Institute of Petrochemical Technology, Beijing, 102617, China

    MingLan Ge & JieMing Xiong

  2. School of Chemical Engineering and Environment, Beijing Institute of Technology, Beijing, 100081, China

    LiSheng Wang

Authors
  1. MingLan Ge
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  2. JieMing Xiong
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  3. LiSheng Wang
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Correspondence to MingLan Ge.

Additional information

Supported by the Beijing Municipal Training Programme for the Excellent Talents (Grant No. 20081D0500500140)

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Ge, M., Xiong, J. & Wang, L. Theoretical prediction for the infinite dilution activity coefficients of organic compounds in ionic liquids. Chin. Sci. Bull. 54, 2225–2229 (2009). https://doi.org/10.1007/s11434-009-0251-y

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  • DOI: https://doi.org/10.1007/s11434-009-0251-y

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