Prediction of reactive hazards based on molecular structure

Journal of Hazardous Materials

Volumn 98, Issue 1-3, 2003, Pages 15-29

  Saraf, S R ^a   Rogers, W J ^a   Mannan, M S ^a  

^a Texas AandM University   (United States)

Author keywords

CART; CHETAH; DSC; Onset temperature; QSPR; Reactive hazards

Indexed keywords

CORRELATION METHODS; DIFFERENTIAL SCANNING CALORIMETRY; MOLECULAR STRUCTURE; OXYGEN; THERMAL EFFECTS;

REACTIVE HAZARDS;

HAZARDOUS MATERIALS;

NITRO DERIVATIVE;

CHEMICAL COMPOSITION; HAZARDOUS MATERIAL;

ANALYTIC METHOD; ARTICLE; CALCULATED ADIABATIC REACTION TEMPERATURE; CALCULATION; CALORIMETRY; CHEMICAL STRUCTURE; DANGEROUS GOODS; OXYGEN BALANCE METHOD; QUANTITATIVE STRUCTURE PROPERTY RELATION; TEMPERATURE;

CALORIMETRY; MATHEMATICS; MODELS, CHEMICAL; TEMPERATURE;

EID: 0037450894     PISSN: 03043894     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0304-3894(02)00314-X     Document Type: Article

References (27)

1. Lothrop W.C., Handrick G.R. Chem. Rev. 44:1949;419.
2. CHETAH™, Version 7.2, The ASTM Computer Program for Chemical Thermodynamic and Energy Release Evaluation (NIST Special Database 16), ASTM Subcommittee E27.07, ASTM, West Conshoshocken, PA, 1998.
3. Melhem G.A., Shanley E.S. Process Safety Prog. 15(3):1996;69.
4. D.J. Frurip, A. Chakrabarti, J.R. Downey, H.D. Ferguson, S.K. Gupta, T.C. Hoeflich, M.S. LaBarge, A.J. Pasztor, L.M. Peerey, S.M. Eveland, R.A. Suckow, in: Proceedings of the International Symposium on Runaway Reactions and Pressure Relief Design, Boston, MA, AIChE, 1995, pp. 95-149.
5. P.G. Urben, Bretherick's Handbook of Reactive Chemicals, 5th ed., Butterworth, London, UK, 1995.
6. Melhem G.A., Shanley E.S. Process Safety Prog. 14(1):1995;29.
7. S.W. Benson, Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters, 2nd ed., Wiley, New York, 1976.
8. Melhem G.A., Shanley E.S. J. Loss Preven. Process Ind. 8(5):1995;261.
9. Townsend D.I., Tou J.C. Thermochim. Acta. 37:1980;1.
10. T. Grewer, Thermal Hazards of Chemical Reactions, Elsevier, Amsterdam, Netherlands, 1994.
11. Ando T., Fujimato Y., Morisaki S. J. Hazard. Mat. 28:1991;251.
12. Grewer T. Thermochim. Acta. 187:1991;133.
13. D.C. Young, Computational Thermochemistry: A Practical Guide for Applying Techniques to Real World Problems, Wiley, New York, 2001.
14. Wessel M.D., Jurs P.C. J. Chem. Inf. Comput. Sci. 35:1995;841.
15. Mitchell B.E., Jurs P.C. J. Chem. Inf. Comput. Sci. 37:1997;538.
16. Duh Y., Lee C., Hsu C., Hwang D., Kao C. J. Hazard. Mat. 53:1997;183.
17. Politzer P., Murray J.S. J. Mol. Struct. 376:1996;419.
18. Hosoya H., Iwata S. Theor. Chem. Acc. 102:1999;293.
19. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, Gaussian 98 (Revision A.9), Gaussian Inc., Pittsburgh PA, 1998.
20. (a) Becke A.D. J. Chem. Phys. 98:1993;5648;
21. (b) Perdew J.P. Phys. Rev. B. 33:1986;8822.
22. Dunning T.H. Jr. J. Chem. Phys. 90:1989;1007.
23. The SAS System for Windows, Release 8.01, copyright(c), SAS Institute Inc., Cary, NC, USA, 1999-2000.
24. D.C. Montgomery, G.C. Runger, Applied Statistics and Probability for Engineers, 2nd ed., Wiley, 1999.
25. S. Chervin, G.T. Bodman, in: Proceedings of the 29th North American Thermal Analysis Society (NATAS), St. Louis, MO, 24-26 September 2001.
26. Dewar M.J.S., Zoebisch E.G., Healy E.F. J. Am. Chem. Soc. 107:1985;3902. (Austin Model 1).
27. Jones D., Augsten R. Thermochim. Acta. 286:1996;366.