A group contribution method for estimation of glass transition temperature ionic liquids

Chemical Engineering Science

Volumn 81, Issue , 2012, Pages 91-105

  Gharagheizi, Farhad ^a   Ilani Kashkouli, Poorandokht ^a   Mohammadi, Amir H ^b,c  

^a ISLAMIC AZAD UNIVERSITY   (Iran)

^b PSL RESEARCH UNIVERSITY   (France)

^c UNIVERSITY OF KWAZULU NATAL   (South Africa)

Author keywords

Chemical structure; Glass transition temperature; Group contribution; Ionic liquids; Model; Prediction

Indexed keywords

DATA SETS; GROUP CONTRIBUTION METHOD; GROUP CONTRIBUTIONS; PREDICTIVE POWER; REFERENCE DATABASE; RELATIVE DEVIATIONS;

FORECASTING; GLASS TRANSITION; MODELS; NEGATIVE IONS; POSITIVE IONS; RANGE FINDING; STRUCTURE (COMPOSITION);

IONIC LIQUIDS;

EID: 84864397183     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2012.06.052     Document Type: Article

References (32)

1. Angell C.A. Glass transition. Encyclopedia of Materials: Science and Technology 2004, 1-11. Elsevier, Oxford. K.H.J. Buschow, W.C. Robert, C.F. Merton, I. Bernard, J.K. Edward, M. Subhash, V. Patrick (Eds.).
2. Freemantle, M., 2010. An Introduction to Ionic Liquids. Royal Society of Chemistry, Cambridge.
3. Gharagheizi F. QSPR analysis for intrinsic viscosity of polymer solutions by means of GA-MLR and RBFNN. Comput. Mater. Sci. 2007, 40:159-167.
4. Gharagheizi F. A new group contribution-based model for estimation of lower flammability limit of pure compounds. J. Hazardous Mater. 2009, 170:595-604.
5. Gharagheizi F. Prediction of the Standard Enthalpy Of Formation Of Pure Compounds Using Molecular Structure. Austral. J. Chem. 2009, 62:376-381.
6. Gharagheizi F. Prediction of upper flammability limit percent of pure compounds from their molecular structures. J. Hazardous Mater. 2009, 167:507-510.
7. Gharagheizi F. An accurate model for prediction of autoignition temperature of pure compounds. J. Hazardous Mater. 2011, 189:211-221.
8. Gharagheizi F., Abbasi R. A new neural network group contribution method for estimation of upper flash point of pure chemicals. Ind. Eng. Chem. Res. 2010, 49:12685-12695.
9. Gharagheizi F., Abbasi R., Tirandazi B. Prediction of Henry's law constant of organic compounds in water from a new group-contribution-based model. Ind. Eng. Chem. Res. 2010, 49:10149-10152.
10. Gharagheizi F., Alamdari R.F., Angaji M.T. A new neural network-group contribution method for estimation of flash point temperature of pure components. Energy Fuels 2008, 22:1628-1635.
11. Gharagheizi F., Babaie O., Mazdeyasna S. Prediction of vaporization enthalpy of pure compounds using a group contribution-based method. Ind. Eng. Chem. Res. 2011, 50:6503-6507.
12. Gharagheizi F., Eslamimanesh A., Ilani-Kashkouli P., Mohammadi A.H., Richon D. QSPR molecular approach for representation/prediction of very large vapor pressure dataset. Chem. Eng. Sci. 2012, 76:99-107.
13. Gharagheizi F., Eslamimanesh A., Mohammadi A.H., Richon D. Determination of critical properties and acentric factors of pure compounds using the artificial neural network group contribution algorithm. J. Chemi. Eng. Data 2011, 56:2460-2476.
14. Gharagheizi F., Eslamimanesh A., Mohammadi A.H., Richon D. Determination of parachor of various compounds using an artificial neural network-group contribution method. Ind. Eng. Chem. Res. 2011, 50:5815-5823.
15. Gharagheizi F., Eslamimanesh A., Mohammadi A.H., Richon D. QSPR approach for determination of parachor of non-electrolyte organic compounds. Chem. Eng. Sci. 2011, 66:2959-2967.
16. Gharagheizi F., Eslamimanesh A., Mohammadi A.H., Richon D. Representation and prediction of molecular diffusivity of nonelectrolyte organic compounds in water at infinite dilution using the artificial neural network-group contribution method. J. Chem. Eng. Data 2011, 56:1741-1750.
17. Gharagheizi F., Eslamimanesh A., Mohammadi A.H., Richon D. Use of artificial neural network-group contribution method to determine surface tension of pure compounds. J. Chem. Eng. Data 2011, 56:2587-2601.
18. Gharagheizi F., Eslamimanesh A., Tirandazi B., Mohammadi A.H., Richon D. Handling a very large data set for determination of surface tension of chemical compounds using quantitative structure-property relationship strategy. Chem. Eng. Sci. 2011, 66:4991-5023.
19. Gharagheizi, F., Ilani-Kashkooli, P., Mohammadi, A.H., 2012b. Group contribution model for estimation of surface tension of ionic liquids. Chem. Eng. Sci. 78, 204-208.
20. Gharagheizi F., Ilani-Kashkouli P., Mohammadi A.H. Computation of normal melting temperature of ionic liquids using a group contribution method. Fluid Phase Equilib. 2012, 329:1-7.
21. Gharagheizi, F., Ilani-Kashkouli, P., Mohammadi, A.H., Ramjugernath, D., Richon, D., Development of a group contribution method for determination of viscosity of ionic liquids at atmospheric pressure. Chem. Eng. Sci., in press-a, http://dx.doi.org/10.1016/j.ces.2012.1006.1045.
22. Gharagheizi F., Sattari M., Tirandazi B. Prediction of crystal lattice energy using enthalpy of sublimation: a group contribution-based model. Ind. Eng. Chem. Res. 2011, 50:2482-2486.
23. Ionic Liquids Database (ILThermo), NIST Standard Reference Database #147 http://ilthermo.boulder.nist.gov/ILThermo/mainmenu.uix.
24. Lazzús J.A. A group contribution method to predict the glass transition temperature of ionic liquids. Thermochim. Acta 2012, 528:38-44.
25. Meindersma G.W., Maase M., De Haan A.B. Ionic Liquids, Ullmann's Encyclopedia of Industrial Chemistry 2000, Wiley-VCH Verlag GmbH & Co. KGaA.
26. Mirkhani S.A., Gharagheizi F., Ilani-Kashkooli P., Farahani N. An accurate model for the prediction of the glass transition temperature of ammonium based ionic liquids: a QSPR approach. Fluid Phase Equilibr. 2012, 324:50-63.
27. Mirkhani S.A., Gharagheizi F., Ilani-Kashkouli P., Farahani N. Determination of the glass transition temperature of ionic liquids: A molecular approach. Thermochim. Acta 2012, 543:88-95.
28. Mousavisafavi, S.M., Gharagheizi, F., Mirkhani, S.A., Akbari, J. A predictive quantitative structure-property relationship for glass transition temperature of 1,3-dialkyl imidazolium ionic liquids. Part 2. The nonlinear approach. J. Therm. Anal. Calorimet., in press-a. http://dx.doi.org/10.1007/s10973-012-2208-7.
29. Mousavisafavi, S.M., Mirkhani, S.A., Gharagheizi, F., Akbari, J., A predictive quantitative structure-property relationship for glass transition temperature of 1,3-dialkyl imidazolium ionic liquids. Part 1. The linear approach. J. Therm. Anal. Calorimet., in press-b. http://dx.doi.org/10.1007/s10973-012-2207-8.
30. Schalkwijk W.A.v., Scrosati B. Advances in Lithium-Ion Batteries 2002, Kluwer Academic, Plenum, New York, London.
31. Seber G.A.F. Multivariate Observations 1984, John Wiley & Sons, Inc., Hoboken, NJ.
32. Spath H. Cluster Dissection and Analysis: Theory, FORTRAN. Programs, Examples 1985, Halsted Press, New York. J. Goldschmidt. (Ed.).