Estimation of Formation Enthalpies of Organic Pollutants from a New Structural Group Contribution Method

doi:10.1016/S1004-9541(13)60517-0

Chin.J.Chem.Eng. ›› 2013, Vol. 21 ›› Issue (6): 644-653.DOI: 10.1016/S1004-9541(13)60517-0

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Estimation of Formation Enthalpies of Organic Pollutants from a New Structural Group Contribution Method

Mehdi Bagheri¹, Afshin Bakhtiari², Masoume Jaberi³

1 Young Researchers Club, Islamic Azad University, Science and Research Branch, Tehran 1477893855, Iran;
2 Tehran Naftoon Arya Eng. Co., Jahanmehr St., Fatemi Sq., Tehran 1581768516, Iran;
3 Department of Chemical Engineering, University of Tehran, Tehran 1136514563, Iran

Received:2012-12-07 Revised:2012-04-30 Online:2013-07-03 Published:2013-06-28
Contact: Mehdi Bagheri
Supported by:
Supported by the “Tehran Naftoon Arya Eng. Co.” research committee of Iran.

Estimation of Formation Enthalpies of Organic Pollutants from a New Structural Group Contribution Method

Mehdi Bagheri¹, Afshin Bakhtiari², Masoume Jaberi³

1 Young Researchers Club, Islamic Azad University, Science and Research Branch, Tehran 1477893855, Iran;
2 Tehran Naftoon Arya Eng. Co., Jahanmehr St., Fatemi Sq., Tehran 1581768516, Iran;
3 Department of Chemical Engineering, University of Tehran, Tehran 1136514563, Iran

通讯作者: Mehdi Bagheri
基金资助:
Supported by the “Tehran Naftoon Arya Eng. Co.” research committee of Iran.

Abstract

Abstract: Chemical stability and reactivity of organic pollutants is dependent to their formation enthalpies. The main objective of this study is to provide simple straightforward strategy for prediction of the formation enthalpies of wide range organic pollutants only from their structural functional groups. Using such an extended dataset comprising 1694 organic chemicals from 77 diverse material classes benefits the generalizability and reliability of the study. The new suggested collection of 12 functional groups and a simple linear regression lead to promising statistics of R²=0.958, Q_Loo²=0.956, and δ_AEE=57 kJ·mol^-1 for the whole dataset. Moreover, unknown experimental formation enthalpies for 27 organic pollutants are estimated by the presented approach. The resultant model needs no technical software/calculations, and thus can be easily applied by a non-specialist user.

Key words: organic pollutants, enthalpy of formation (&Delta, H_f^&theta, ), structural group contribution (SGC), molecular based modeling

摘要： Chemical stability and reactivity of organic pollutants is dependent to their formation enthalpies. The main objective of this study is to provide simple straightforward strategy for prediction of the formation enthalpies of wide range organic pollutants only from their structural functional groups. Using such an extended dataset comprising 1694 organic chemicals from 77 diverse material classes benefits the generalizability and reliability of the study. The new suggested collection of 12 functional groups and a simple linear regression lead to promising statistics of R²=0.958, Q_Loo²=0.956, and δ_AEE=57 kJ·mol^-1 for the whole dataset. Moreover, unknown experimental formation enthalpies for 27 organic pollutants are estimated by the presented approach. The resultant model needs no technical software/calculations, and thus can be easily applied by a non-specialist user.

关键词: organic pollutants, enthalpy of formation (&Delta, H_f^&theta, ), structural group contribution (SGC), molecular based modeling

Mehdi Bagheri, Afshin Bakhtiari, Masoume Jaberi. Estimation of Formation Enthalpies of Organic Pollutants from a New Structural Group Contribution Method[J]. Chin.J.Chem.Eng., 2013, 21(6): 644-653.

Mehdi Bagheri, Afshin Bakhtiari, Masoume Jaberi. Estimation of Formation Enthalpies of Organic Pollutants from a New Structural Group Contribution Method[J]. Chinese Journal of Chemical Engineering, 2013, 21(6): 644-653.

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Estimation of Formation Enthalpies of Organic Pollutants from a New Structural Group Contribution Method

Estimation of Formation Enthalpies of Organic Pollutants from a New Structural Group Contribution Method

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