Determination of reaction heat: A comparison of measurement and estimation techniques

Organic Process Research and Development

Volumn 11, Issue 6, 2007, Pages 1112-1125

  Weisenburger, Gerald A ^a   Barnhart, Richard W ^b   Clark, Jerry D ^b   Dale, David J ^c   Hawksworth, Mike ^b   Higginson, Paul D ^c   Kang, Ying ^c   Knoechel, Donald J ^b   Moon, Brian S ^b   Shaw, Stephen M ^b   Taber, Geraldine P ^a   Tickner, Derek L ^a  

^a PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United States)

^b PFIZER INC   (United States)

^c PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 37049008261     PISSN: 10836160     EISSN: None     Source Type: Journal    
DOI: 10.1021/op700173h     Document Type: Article

References (25)

1. Frurip, D. J. Chim. Ind. 2006, 88 (3), 140.
2. Frurip, D. J.; Britton, L.; Fenlon, W.; Going, J.; Harrison, B. K.; Niemeier, J.; Ural, E. A. Process Saf. Prog. 2004, 23 (4), 266.
3. Computational Thermochemistry; Irikura, K. K., Frurip, D. J., Eds; ACS Symposium Series 677, American Chemical Society: Washington, DC, 1998.
4. Grewer, T.; Frurip, D. J.; Harrison, B. K. Prax. Sicherheitstech. 1997, 4 (Chemische Reaktionen-Erkennung und Beherrschung Sicherheitstechnisch Relevanter Zustaende und Ablaeufe), 173.
5. Frurip, D. J. Chim. Ind. 1992, 74 (8/9), 637.
6. Stull, D. R. Loss Prev. 1969, 4, 16.
7. Gasteiger, J. Comput. Chem. 1978, 2, 85.
8. Ruzinov, L. P.; Veselaya, G. N. Zh. Fiz. Khim. 1967, 41 (2), 164.
9. Margrave, J. L. J. Chem. Educ. 1955, 32, 520.
10. Frurip, D. J. Determination of Chemical Process Heats by Experimentation and Prediction. In International Symposium on Runaway Reactions and Pressure Relief Design; Melhem, G. A., Fisher, H. G., Eds; American Institute of Chemical Engineers: New York, 1995, p 95.
11. Cox, J. D.; Pilcher, G. Thermochemistry of Organic and Organometallic Compounds; Academic Press: London, 1970; p 523.
12. Pedley, J. B. Thermochemical Data and Structures of Organic Compounds; Thermodynamics Research Center: Texas, 1994; Vol. 1.
13. Wagman, D. D. et. al. The NBS Tables of Chemical Thermodynamic Properties, Selected Values for Inorganic and C1 and C2 Organic Substances in SI Units. J. Phys. Chem. Ref. Data, 1982, 11, Supplemental no. 2.
14. http://webbook.nist.gov/chemistry/
15. Cohen, N.; Benson, S. W. Chem. Rev. 1993, 93, 2419.
16. Curtiss, L. A.; Redfern, P. C.; Frurip, D. J. Theoretical Methods for Computing Enthalpies of Formation of Gaseous Compounds. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds; Wiley-VHC: New York, 2000; Vol. 15, p 147.
17. Poling, B. E.; Prausnitz, J. M.; O'Connell, J. P. The Properties of Gases and Liquids, 5th ed.; McGraw-Hill: New York, 2001; p 3. 14.
18. Domalski, E. S.; Hearing, E. D. J. Phys. Chem. Ref. Data 1993, 22 (4), 805.
19. Chemical Thermodynamic and Energy Release Evaluation (CHETAH) Version 8.0 available through the ASTM website: http://www.astm.org/cgi-bin/SoftCart.exe/ BOOKSTORE/PUBS/1026.htm?L+mystore+vkkc4412.
20. Stoessel, F. Chem. Eng. Prog. 1993, 89 (10), 68.
21. Hoffmann, W.; Kang, Y.; Mitchell, J. C.; Snowden, M. J. Org. Process Res. Dev. 2007, 11, 25.
22. Benoit, R. L.; Milanova, E. Can. J. Chem. 1979, 57, 1319.
23. Kanonerov, V. P.; Tsvetkov, V. G.; Lelekov, V. E.; Biryukova, T. G. Russ. J. Gen. Chem. 1997, 67 (7), 1088.
24. March, J.; Smith, M. B. March's Advanced Organic Chemistry, 5th ed.; Wiley-Interscience: New York, 2001, p 1338. The reactive sulfene probably goes on to react with other components of the mixture, but the heat from these further side reactions is not included in the estimation.
25. National Oceanic and Atmospheric Administration; download the Free Chemical Reactivity Worksheet at http://response.restoration.noaa.gov/chemaids/ react.html.