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

Mehdi Bagheri; Afshin Bakhtiari; Masoume Jaberi

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

化工热力学 | Updated：2026-01-06

- 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
- 中国化学工程学报（英文版） 2013年第6期页码：644-6531004-954160517-0
- Affiliations：
  
  1. Young Researchers Club, Islamic Azad University, Science and Research Branch, Tehran 147789,Iran,3855
  2. 2 Tehran Naftoon Arya Eng. Co., Jahanmehr St., Fatemi Sq., Tehran 158176,Iran,8516
  3. 3 Department of Chemical Engineering, University of Tehran, Tehran 113651,Iran,4563
- Author bio：
- Funds：
  
  Supported by the “Tehran Naftoon Arya Eng. Co.” research committee of Iran.
- DOI：10.1016/S1004-9541(13)60517-0
  中图分类号：
- 纸质出版：2013
- Accepted：
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Mehdi Bagheri, Afshin Bakhtiari, Masoume Jaberi. Estimation of Formation Enthalpies of Organic Pollutants from a New Structural Group Contribution Method[J]. 中国化学工程学报（英文版）, 2013,(6):644-6531004-954160517-0.

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, (6): 644-6531004-954160517-0.
Mehdi Bagheri, Afshin Bakhtiari, Masoume Jaberi. Estimation of Formation Enthalpies of Organic Pollutants from a New Structural Group Contribution Method[J]. 中国化学工程学报（英文版）, 2013,(6):644-6531004-954160517-0. DOI： 10.1016/S1004-9541(13)60517-0.

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, (6): 644-6531004-954160517-0. DOI： 10.1016/S1004-9541(13)60517-0.

摘要

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 R

=0.958

Loo

=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.

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