Journal article
Quantitative structure—property relationship for thermal decomposition temperature of ionic liquids
University of KwaZulu-Natal1
Mines Paris - PSL2
Center for Energy Resources Engineering, Centers, Technical University of Denmark3
Department of Chemical and Biochemical Engineering, Technical University of Denmark4
CERE – Center for Energy Ressources Engineering, Department of Chemical and Biochemical Engineering, Technical University of Denmark5
In this study, a wide literature survey has been conducted to gather an extensive set of thermal decomposition temperature (Td) data for ionic liquids (ILs). A data set consisting of Td data for 586 ILs was collated from 71 different literature sources. Using this data set, a reliable quantitative structure-property relationship has been developed.
In order to consider the effects of the anion and cation on the Td of ILs, both anion-based and cation-based molecular descriptors were considered. Finally, a genetic function approximation method was used which selected 6 molecular descriptors for anions, and 6 molecular descriptors for cations to develop the model.
The predictive capability of the 12-parameter model was evaluated using several validation techniques. Its applicability domain is discussed. The proposed model produces an acceptable average relative deviation of less than 5.2% taking into consideration all 586 experimental data values.
Language: | English |
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Year: | 2012 |
Pages: | 557-563 |
ISSN: | 18734405 and 00092509 |
Types: | Journal article |
DOI: | 10.1016/j.ces.2012.08.036 |