Group additive approach for heterocyclic aromatic solutes in [BMIM][BF4].

This work continues the development of the additive scheme for the calculation of solvation enthalpies of aromatic compounds in 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF 4 ]). In this study, heterocyclic aromatic compound were selected as solutes. The solution enthalpies of 14 heterocyclic aromatic compounds in [BMIM][BF 4 ] were measured at 298.15 K. Based on the experimental and literature data, the solvation enthalpies of heterocyclic aromatic compounds in [BMIM][BF 4 ] were calculated. The contributions of the exchange of CH–group with –N=, >NH, >NCH 3 , –S–, and carbonyl >C=O substituent groups into the solvation enthalpies in [BMIM][BF 4 ] were calculated. These values were compared with analogous contributions in benzene. Solvation enthalpies of heterocyclic aromatic compounds in [BMIM][BF 4 ] calculated by the additive scheme were compared with experimental values, revealing a good agreement between calculated and experimental data. This fact indicates that group additive scheme for prediction of the solvation enthalpies can be successfully applied to heterocyclic aromatic compounds in ionic liquids. Unlabelled Image • The solution enthalpies of 14 heterocyclic aromatic compounds in [BMIM][BF 4 ] were measured The group additivity approach was applied for the prediction of the solvation enthalpies compounds in [BMIM][BF 4 ] • Solvation enthalpies obtained by the group contribution approach were in good agreement with experimental data • The group additivity approach was applied for the prediction of the solvation enthalpies compounds in [BMIM][BF 4 ]. [ABSTRACT FROM AUTHOR]