Development of a group contribution method for estimating the thermal decomposition temperature of ionic liquids

Fluid Phase Equilibria

Volumn 355, Issue , 2013, Pages 81-86

  Gharagheizi, Farhad ^a   Ilani Kashkouli, Poorandokht ^a   Mohammadi, Amir H ^a,b   Ramjugernath, Deresh ^a   Richon, Dominique ^a,c  

^a UNIVERSITY OF KWAZULU NATAL   (South Africa)

^b INSTITUT DE RECHERCHE EN GÉNIE CHIMIQUE ET PÉTROLIER IRGCP   (France)

^c AALTO UNIVERSITY   (Finland)

Author keywords

Dataset; Group contribution; Ionic liquid (ILs); Reliable model; Thermal decomposition temperature

Indexed keywords

DATASET; GROUP CONTRIBUTIONS; IONIC LIQUID (ILS); RELIABLE MODELS; THERMAL DECOMPOSITION TEMPERATURE;

DATA PROCESSING; DECOMPOSITION; ESTIMATION; FUNCTIONAL GROUPS; POSITIVE IONS; STRUCTURE (COMPOSITION);

IONIC LIQUIDS;

EID: 84882938754     PISSN: 03783812     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.fluid.2013.06.054     Document Type: Article

References (24)

1. Meindersma G.W., Maase M., De Haan A.B. Ionic liquids. Ullmann's Encyclopedia of Industrial Chemistry 2000, Wiley-VCH Verlag GmbH & Co., KGaA.
2. Freemantle M. An Introduction to Ionic Liquids 2010, Royal Society of Chemistry, Cambridge.
3. Katritzky A.R., Lomaka A., Petrukhin R., Jain R., Karelson M., Visser A.E., Rogers R.D. QSPR correlation of the melting point for pyridinium bromides, potential ionic liquids. J. Chem. Inform. Comput. Sci. 2002, 42:71-74.
4. Carrera G., Aires-de-Sousa J. Estimation of melting points of pyridinium bromide ionic liquids with decision trees and neural networks. Green Chem. 2005, 7:20-27.
5. Katritzky A.R., Jain R., Lomaka A., Petrukhin R., Karelson M., Visser A.E., Rogers R.D. Correlation of the melting points of potential ionic liquids (imidazolium bromides and benzimidazolium bromides) using the CODESSA program. J. Chem. Inform. Comput. Sci. 2002, 42:225-231.
6. Eike D.M., Brennecke J.F., Maginn E.J. Predicting melting points of quaternary ammonium ionic liquids. Green Chem. 2003, 5:323-328.
7. López-Martin I., Burello E., Davey P.N., Seddon K.R., Rothenberg G. Anion and cation effects on imidazolium salt melting points: a descriptor modelling study. Chem. Phys. Chem. 2007, 8:690-695.
8. Trohalaki S., Pachter R., Drake G.W., Hawkins T. Quantitative structure-property relationships for melting points and densities of ionic liquids. Energy Fuels 2005, 19:279-284.
9. Sun N., He X., Dong K., Zhang X., Lu X., He H., Zhang S. Prediction of the melting points for two kinds of room temperature ionic liquids. Fluid Phase Equilibr. 2006, 246:137-142.
10. Huo Y., Xia S., Zhang Y., Ma P. Group contribution method for predicting melting points of imidazolium and benzimidazolium ionic liquids. Ind. Eng. Chem. Res. 2009, 48:2212-2217.
11. Yamamoto H. Structure properties relationship of ionic liquid. J. Comput. Aided Chem. 2006, 7:18-30.
12. Preiss U., Bulut S., Krossing I. In silico prediction of the melting points of ionic liquids from thermodynamic considerations: a case study on 67 salts with a melting point range of 337 degrees C. J. Phys. Chem. B 2010, 114:11133-11140.
13. Preiss U.P., Beichel W., Erle A.M., Paulechka Y.U., Krossing I. Is universal, simple melting point prediction possible?. Chem. Phys. Chem. 2011, 12:2959-2972.
14. Aguirre C.L., Cisternas L.A., Valderrama J.O. Melting-point estimation of ionic liquids by a group contribution method. Int. J. Thermophys. 2011, 33:34-46.
15. Lazzús J.A. A group contribution method to predict the melting point of ionic liquids. Fluid Phase Equilibr. 2012, 313:1-6.
16. Gharagheizi F., Ilani-Kashkouli P., Mohammadi A.H. Computation of normal melting temperature of ionic liquids using a group contribution method. Fluid Phase Equilibr. 2012, 329:1-7.
17. Lazzús J.A. A group contribution method to predict the thermal decomposition temperature of ionic liquids. J. Mol. Liquids 2012, 168:87-93.
18. Yan F., Xia S., Wang Q., Ma P. Predicting the decomposition temperature of ionic liquids by the quantitative structure-property relationship method using a new topological index. J. Chem. Eng. Data 2012, 57:805-810.
19. Gharagheizi F., Ilani-Kashkouli P., Mohammadi A.H. New group contribution model for estimation of surface tension of ionic liquids. Chem. Eng. Sci. 2012, 78:204-280.
20. Seber G.A.F. Multivariate Observations 1984, John Wiley & Sons, Inc., Hoboken, NJ.
21. Spath H. Cluster Dissection and Analysis: Theory FORTRAN Programs, Examples. (Translated by J. Goldschmidt.) 1985, Halsted Press, New York.
22. Gharagheizi F. QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN. Comp. Mater. Sci. 2007, 40:159-167.
23. Mirkhani S.A., Gharagheizi F., Sattari M. A QSPR model for prediction of diffusion coefficient of non-electrolyte organic compounds in air at ambient condition. Chemosphere 2012, 86:959-966.
24. Eslamimanesh A., Gharagheizi F., Illbeigi M., Mohammadi A.H., Fazlali A., Richon D. Phase equilibrium modeling of clathrate hydrates of methane, carbon dioxide, nitrogen, and hydrogen+water soluble organic promoters using Support Vector Machine algorithm. Fluid Phase Equilibr. 2012, 316:34-45.