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Quantitative structure-property relationship for thermal decomposition temperature of ionic liquids

Abstract : In this study, a wide literature survey has been conducted to gather an extensive set of thermal decomposition temperature (T d) data for ionic liquids (ILs). A data set consisting of T d 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 T d 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.
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https://hal-mines-paristech.archives-ouvertes.fr/hal-00797087
Contributor : Jordane Raisin-Dadre <>
Submitted on : Tuesday, March 5, 2013 - 4:21:01 PM
Last modification on : Thursday, September 24, 2020 - 5:22:04 PM

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Farhad Gharagheizi, Mehdi Sattari, Poorandokht Ilani-Kashkouli, Amir H. Mohammadi, Deresh Ramjugernath, et al.. Quantitative structure-property relationship for thermal decomposition temperature of ionic liquids. Chemical Engineering Science, Elsevier, 2012, 84, pp.557-563. ⟨10.1016/j.ces.2012.08.036⟩. ⟨hal-00797087⟩

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