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

Publication: Research - peer-reviewJournal article – Annual report year: 2012

Standard

Quantitative structure—property relationship for thermal decomposition temperature of ionic liquids. / Gharagheizi, Farhad; Sattari, Mehdi; Ilani-Kashkouli, Poorandokht; Mohammadi, Amir H.; Ramjugernath, Deresh; Richon, Dominique.

In: Chemical Engineering Science, Vol. 84, 2012, p. 557-563.

Publication: Research - peer-reviewJournal article – Annual report year: 2012

Harvard

Gharagheizi, F, Sattari, M, Ilani-Kashkouli, P, Mohammadi, AH, Ramjugernath, D & Richon, D 2012, 'Quantitative structure—property relationship for thermal decomposition temperature of ionic liquids' Chemical Engineering Science, vol 84, pp. 557-563., 10.1016/j.ces.2012.08.036

APA

CBE

Gharagheizi F, Sattari M, Ilani-Kashkouli P, Mohammadi AH, Ramjugernath D, Richon D. 2012. Quantitative structure—property relationship for thermal decomposition temperature of ionic liquids. Chemical Engineering Science. 84:557-563. Available from: 10.1016/j.ces.2012.08.036

MLA

Vancouver

Gharagheizi F, Sattari M, Ilani-Kashkouli P, Mohammadi AH, Ramjugernath D, Richon D. Quantitative structure—property relationship for thermal decomposition temperature of ionic liquids. Chemical Engineering Science. 2012;84:557-563. Available from: 10.1016/j.ces.2012.08.036

Author

Gharagheizi, Farhad; Sattari, Mehdi; Ilani-Kashkouli, Poorandokht; Mohammadi, Amir H.; Ramjugernath, Deresh; Richon, Dominique / Quantitative structure—property relationship for thermal decomposition temperature of ionic liquids.

In: Chemical Engineering Science, Vol. 84, 2012, p. 557-563.

Publication: Research - peer-reviewJournal article – Annual report year: 2012

Bibtex

@article{1c99b21e7a8344bc8b16150850b1cd52,
title = "Quantitative structure—property relationship for thermal decomposition temperature of ionic liquids",
publisher = "Pergamon",
author = "Farhad Gharagheizi and Mehdi Sattari and Poorandokht Ilani-Kashkouli and Mohammadi, {Amir H.} and Deresh Ramjugernath and Dominique Richon",
year = "2012",
doi = "10.1016/j.ces.2012.08.036",
volume = "84",
pages = "557--563",
journal = "Chemical Engineering Science",
issn = "0009-2509",

}

RIS

TY - JOUR

T1 - Quantitative structure—property relationship for thermal decomposition temperature of ionic liquids

A1 - Gharagheizi,Farhad

A1 - Sattari,Mehdi

A1 - Ilani-Kashkouli,Poorandokht

A1 - Mohammadi,Amir H.

A1 - Ramjugernath,Deresh

A1 - Richon,Dominique

AU - Gharagheizi,Farhad

AU - Sattari,Mehdi

AU - Ilani-Kashkouli,Poorandokht

AU - Mohammadi,Amir H.

AU - Ramjugernath,Deresh

AU - Richon,Dominique

PB - Pergamon

PY - 2012

Y1 - 2012

N2 - 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.

AB - 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.

KW - Thermal decomposition temperature

KW - QSPR model

KW - Ionic liquids

KW - Validation techniques

KW - Representation/Prediction

KW - Database

U2 - 10.1016/j.ces.2012.08.036

DO - 10.1016/j.ces.2012.08.036

JO - Chemical Engineering Science

JF - Chemical Engineering Science

SN - 0009-2509

VL - 84

SP - 557

EP - 563

ER -