Article ID Journal Published Year Pages File Type
691920 Journal of the Taiwan Institute of Chemical Engineers 2010 8 Pages PDF
Abstract

In this work, we proposed a simple approach to predict molar heat capacity of room-temperature ionic liquids by way of adding the contribution of the cations and anions to the property. The starting point was estimation of the contribution of the cation [Bmim+] to the molar heat capacity at a particular temperature by way of semi-empirical quantum mechanical calculation of the fully optimized geometric structure of the reference cation using the PM3 package of HyperChem 8. From this computed molar heat capacity contribution to the property of the ionic liquid, the molar heat capacity of the other ionic liquids were predicted and compared with the values reported in the literature. The overall AAD for all the 3149 data points of the 32 considered ionic liquids was 0.69%, which is acceptable.

Related Topics
Physical Sciences and Engineering Chemical Engineering Process Chemistry and Technology
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