Abstract
In this investigation, respective thermodynamic parameters of heats of formation, standard entropy and specific heat capacity at constant pressure for PCDDs, PCDFs, Co-PCB and PCBs as well as polychlorinated-benzens and polychlorinated-phenols have been evaluated by quantum chemical calculation using a semi-empirical molecular orbital method with the PM3 Hamiltonian and statistical thermodynamic correlation. The values of heats of formation for the dioxin substances and their precursors are calculated in the range of ±200 kJ/mol. The tolerance analysis indicates that the maximum discrepancy with experimental values would be reasonably estimated to be ±28 kJ/mol. The values of standard entropy for these compounds would be in the range of + 270 to + 500 J/mol K, and the estimated discrepancy between the calculated experimental heats of formation would be in the range of + 1 to + 9 J/mol K.
| Original language | English |
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| Title of host publication | Proceedings of the TMS Fall Extraction and Processing Conference |
| Editors | I. Gaballah, J. Hager, R. Solozabal |
| Pages | 2009-2018 |
| Number of pages | 10 |
| Volume | 3 |
| Publication status | Published - 1999 |
| Event | Global Symposium on Recycling, Waste Treatment and Clean Technology (REWAS 1999) - San Sebastian Duration: 1999 Sept 5 → 1999 Sept 9 |
Other
| Other | Global Symposium on Recycling, Waste Treatment and Clean Technology (REWAS 1999) |
|---|---|
| City | San Sebastian |
| Period | 99/9/5 → 99/9/9 |
ASJC Scopus subject areas
- Filtration and Separation