Computation of normal melting temperature of ionic liquids using a group contribution method

Farhad Gharagheizi (1) , Poorandokht Ilani-Kashkouli (2) , Amir H. Mohammadi (3)

1 Saman Energy Giti Co.
2 Department of chemical engineering
3 CEP/Fontainebleau

In this communication, a comprehensive literature survey has been performed to provide a data set for the normal melting temperature (T m) of 799 ionic liquids (ILs) from various 143 references. Using this data set, an accurate group contribution method has been developed to estimate the T m of ILs. The model employs a total of 80 sub-structures to predict the T m of ILs. To better distinct the effects of anion and cation on the latter property, 31 sub-structures related to chemical structure of anion, and 49 substructures related to the chemical structure of cation have been implemented. The results of this method show a low average relative deviation (AARD%) of 5.82% for a data set including 799 ILs.

Mots clés: Group contribution; Normal melting temperature; Reliable model; Ionic liquids; Positive ions

Domaines: Sciences de l'ingénieur [physics]; Génie des procédés

Farhad Gharagheizi, Poorandokht Ilani-Kashkouli, Amir H. Mohammadi. Computation of normal melting temperature of ionic liquids using a group contribution method. Fluid Phase Equilibria, 2012, 329, pp.1-7. ⟨10.1016/j.fluid.2012.05.017⟩. ⟨hal-00796642⟩