Thermodynamics of chlorinated phenols, polychlorinated dibenzo-p-dioxins, polychlorinated dibenzofurans, derived radicals, and intermediate species

Journal of Physical and Chemical Reference Data

Volumn 32, Issue 2, 2003, Pages 443-517

  Burcat, Alexander ^a   Khachatryan, Lavrent ^b   Dellinger, Barry L ^b  

^a TECHNION ISRAEL INSTITUTE OF TECHNOLOGY   (Israel)

^b LOUISIANA STATE UNIVERSITY   (United States)

Author keywords

Chlorinated and polychlorinated cyclo C5 compounds; Dibenzo p dioxins and dibenzo furans; Gaussian 98 and MOPAC calculations; Phenols; Thermodynamics

Indexed keywords

PHENOLS; THERMODYNAMIC PROPERTIES; THERMODYNAMICS;

CHLORINATED AND POLYCHLORINATED CYCLO-C5 COMPOUNDS; CHLORINATED PHENOLS; DIBENZO P DIOXINS; ENTHALPY OF FORMATION; GAUSSIAN 98; POLYCHLORINATED DIBENZO- P - DIOXINS; POLYCHLORINATED DIBENZOFURANS; TEMPERATURE DEPENDENT;

ORGANIC POLLUTANTS;

EID: 0842338693     PISSN: 00472689     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1521164     Document Type: Review

References (64)

1. G. G. Choudhry and O. Hutzinger, Current Topics in Environmental and Toxicological Chemistry (Gordon & Breach, New York, 1983).
2. H. Vogg and L. Steiglitz, Chemosphere 15, 1373-1378 (1986).
3. J. Hagenmaier, M. Kraft, H. Brunner, and R. Haag, Environ. Sci. Technol. 21, 1080-1084 (1987).
4. W. Tsang, Combust. Sci. Technol. 74, 99-116 (1990).
5. E. R. Altwicker, Sci. Total Environ. 104, 47-72 (1991).
6. B. Dellinger and P. H. Taylor, Centr. Eur. J. Publ. Hlth. 6, 79-87 (1998).
7. P. H. Taylor and B. Dellinger, J. Anal. Appl. Pyrolysis 49, 9-29 (1999).
8. L. Stieglitz, G. Zwick, J. Beck, W. Roth, and H. Vogg, Chemosphere 18, 1219-1226 (1989).
9. L. Stieglitz, H. Vogg, G. Zwick, J. Beck, and H. Bautz, Chemosphere 23, 1255-1264 (1991).
10. M. S. Milligan and E. R. Altwicker, Environ. Sci. Technol. 29, 1353-1358 (1995).
11. M. S. Milligan and E. R. Altwicker, Environ. Sci. Technol. 27, 1595-1601 (1993).
12. R. Addink and K. Olie, Environ. Sci. Technol. 29, 1425-1435 (1995).
13. F. W. Karasek and L. C. Dickson, Science 237, 754-756 (1987).
14. L. C. Dickson, D. Lenoir, and O. Hutzinger, Environ. Sci. Technol. 26, 1822-1828 (1992).
15. M. S. Milligan and E. R. Altwicker, Environ. Sci. Technol. 30, 225-229 (1996).
16. E. R. Altwicker and M. S. Milligan, Chemosphere 27, 301-307 (1993).
17. S. S. Sidhu, L. Maqsud, B. Dellinger, and G. Mascolo, Combust. Flame 100, 11-20 (1996).
18. P. H. Taylor, S. S. Sidhu, W. A. Rubey, B. Dellinger, A. Wehrmeier, D. Lenoir, and K.-W. Schramm, 27th Combustion Symposium, The Combustion Institute, 1998, pp. 1769-1775.
19. A. Wehrmeier, D. Lenoir, S. S. Sidhu, P. H. Taylor, W. A. Rubey, A. Kettrup, and B. Dellinger, Environ. Sci. Technol. 32, 2741-2748 (1998).
20. W. M. Shaub and W. Tsang, J. Environ. Sci. Technol. 17, 721-730 (1983).
21. B. Dellinger and S. Sidhu, Organohalogen Cmpds. 31, 469-474 (1997).
22. I. Wiater and R. Louw, Eur. J. Org. Chem, 261 (1999).
23. J. A. Mulholland, A. Umesh, Y. Yang, and Y. J. Ryu, 6th International Congress on Toxic Combustion Byproducts, University of Karlruhe, 27-30 June 1999.
24. S. B. Ghorishi and E. R. Altwicker, Haz. Waste Haz. Mater. 13, 11 (1996).
25. H. Hwang and F. M. Buekens, Chemosphere 38, 1595-1602 (1999).
26. NIST Chemistry WebBook, NIST Standard Reference Database Number 69, February 2000, edited by W. G. Mallard and P. J. Linstrom (National Institute of Standards and Technology. Gaithersburg MD, 20899) (http:// webbook.nist.gov).
27. J. J. P. Stewart, MOPAC 6 Manual (Fujitsu, Japan, 1993).
28. A. Burcat, J. Phys. Chem. Ref. Data 28, 63-130 (1999).
29. H. Curran, C. Wu, N. Marinov, W. J. Pitz, C. K. Westbrook, and A. Burcat, J. Phys. Chem. Ref. Data 29, 463-517 (2000).
30. J. J. P. Stewart, Reviews of Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1990), p. 45.
31. M. J. S. Dewar, E. G. Zobisch, F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
32. S. W. Benson, Thermochemical Kinetics (Wiley, New York, 1976).
33. B. J. McBride and S. Gordon, "Computer Program for Calculating and Fitting Thermodynamic Functions," NASA-RP-1271 (November 1992).
34. H. Wang (private communication).
35. S. E. Stein, NIST Structures and Properties and Estimation Program. Computerized Database #25 (1994).
36. W. Shaub, Thermochim. Acta 58, 11-44 (1982).
37. Thergas. A program by C. Muller, V. Warth, E. Jacquemard, G. Scacchi, and G. M. Côme, March 1996; see C. Muller, V. Michel, G. Scacchi, and G. M. Côme, J. Chim. Phys. 92, 1154-1178 (1995).
38. Thergas. A program by C. Muller, V. Warth, E. Jacquemard, G. Scacchi, and G. M. Côme, March 1996; see C. Muller, V. Michel, G. Scacchi, and G. M. Côme, J. Chim. Phys. 92, 1154-1178 (1995).
39. E. R. Ritter and J. W. Bozzelli, "THERM," Int. J. Chem. Kinet. 23, 767 (1991).
40. O. V. Dorofeeva, V. S. Iorish, and N. F. Moiseeva, J. Chem. Eng. Data 44, 516-523 (1999).
41. CS Chem3D produced by CambridgeSoft MA USA; MOPAC-2000 (Fujitsu) is a CambridgeSoft adapted version of the MOPAC 6 (1993) (see Ref. 27).
42. T. H. Lay, J. W. Bozzelli, and J. H. Seinfeld, J. Phys. Chem. 100, 6543 (1996).
43. A. Burcat. 'Third Millenium Ideal Gas and Condensed Phase Thermochemical Database for Combustion,' TAE Report 867 (2001); ftp://ftp.technion.ac.il/pub/supported/aetdd/thermodynamics.or http:// garfield.chem.elte.hu/Burcat/burcat.html
44. Ribeiro Da Silva et al., J. Chem. Thermodyn. 26, 839-846 (1994).
45. B. J. Mhin, J. Choi, and W. Choi, J. Am. Chem. Soc. 123, 3584 (2001), supporting information.
46. R. S. Asatryan, N. S. Mailyan, L. Khachatryan, and B. Dellinger, Chemosphere 48, 227 (2002).
47. Y. G. Wu, S. N. Pate, E. R. Ritter, and J. W. Bozzelli, Thermochim. Acta 222, 153-185 (1993).
48. O. V. Dorofeeva, V. S. Yungman, and P. Saks, J. Phys. Chem. A 105, 6621-6629 (2001).
49. O. V. Dorofeeva (unpublished results, private communication).
50. NIST Chemical Kinetics Database #17, Gaithersburg, MD (1998).
51. F. Berho and R. Leslaux, Chem Phys. Lett., 279, 289 (1997).
52. E. S. C. Kwok, R. Atkinson, and J. J. Arey, Environ. Sci. Technol. 29, 1591-1598 (1995).
53. R. D. Chirico, J. Chem. Thermodynam. 22, 1075-1096 (1990).
54. L. Khachatryan, B. Dellinger, and A. Burcat, Combust. Flame (in press, 2003).
55. J. G. P. Born, R. Louw, and P. Mulder, Chemosphere 19, 401-406 (1989).
56. V. P. Zhdanov, J. Pavlicek, and Z. Knor, Katal. Rev.-Sci. Eng. 30, 501 (1988).
57. D. A. Pratt, M. I. DeHeer, P. Mulder, and K. U. Ingold, J. Am. Chem. Soc. 123, 5518 (2001).
58. A. J. Collussi, F. Zabel, and S. W. Benson, Int. J. Chem. Kinet. 9, 161 (1977).
59. J. A. Mullholland, U. Akki, Y. Yang, and J.-Y. Ryu, Chemosphere 42, 719 (2001).
60. U. Akki and J. A. Mullholland, Organohalogen Compounds 31, 425 (1997).
61. A. Chakir, J. C. Bellimam, and M. Cathonet, Int. J. Chem. Kinet. 24, 385 (1992).
62. Y. Yoneda, Bull. Chem. Soc. Jpn. 52, 1297-1314 (1979).
63. V. A. Luk'yanova, V. P. Kolesov, Avramenko; V. P. Vorob'eva, and V. F. Golovkov, Zh. Fiz. Khim. 71, 406 (1997) [Russ. J. Phys. Chem. 71, 338-340 (1997)].
64. E. R. Ritter and J. W. Bozzelli, Combust. Sci. Technol. 101, 153 (1994).