Quantitative Relationship between Organic Molecular Structure and Infinite Dilution Activity Coefficients in 1-Ethyl-3-Methylimidazolium Tetrafluoroborate

Abstract:

Base on structural descriptors including dipole moments (μ), Energy gap (∆ε), hydration energy (∆H), and hydrophobic parameter lg P of 25 organic solutes, the quantitative structure-property relationship (QSPR) method was used to correlate the values of activity coefficients at infinite dilution, , for the solutes in ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) at 323.15 K. The result showed that the QSPR model had a good correlation and could successfully describe . The quantitative relationship between organic molecular structure and in [EMIM][BF4] was obtained and the correlation parameters were analyzed to understand the interactions that affect activity coefficients at infinite dilution.

• Periodical: Advanced Materials Research (Volumes 524-527)
• Pages: 1848-1851
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.524-527.1848
• Online since: May 2012
• Authors: Jie Ming Xiong, Chen Chen, Ming Lan Ge
• Keywords: [EMIM][BF4], Activity Coefficient at Infinite Dilution, QSPR, Quantum Chemical Descriptor, Solute

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