Simple method to evaluate and to predict flash points of organic compounds

Industrial and Engineering Chemistry Research

Volumn 50, Issue 8, 2011, Pages 4796-4800

  Carroll, Felix A ^a   Lin, Chung Yon ^a   Quina, Frank H ^b  

^a DAVIDSON COLLEGE   (United States)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

AVERAGE ABSOLUTE DEVIATION; DATA SETS; FLASH POINTS; SIMPLE METHOD;

FUNCTIONAL GROUPS;

EID: 79954493038     PISSN: 08885885     EISSN: 15205045     Source Type: Journal    
DOI: 10.1021/ie1021283     Document Type: Article

References (38)

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19. Carroll, F. A.; Lin, C.-Y.; Quina, F. H. Calculating Flash Point Numbers from Molecular Structure: An Improved Method for Predicting the Flash Points of Acyclic Alkanes Energy Fuels 2010, 24, 392
20. Carroll, F. A.; Lin, C.-Y.; Quina, F. H. Improved Prediction of Hydrocarbon Flash Points from Boiling Point Data Energy Fuels 2010, 24, 4854
21. FP values, is provided in the Supporting Information.
22. The following sources of flash point data were checked for each of the 1000 compounds: The Online Chemical Database; Department of chemistry, University of Akron; http://ull.chemistry.uakron.edu/erd/.
23. http://www.sigmaaldrich.com.
24. http://www.alfa.com.
25. http://www.acros.com.
26. http://www.lookchem.com. For some compounds, other sources were also consulted, and these are indicated in the Supporting Information.
27. FP values of 288 K are 2,3-dimethylheptane, 2,4-dimethylheptane, 2,5-dimethylheptane, 3,4-dimethylheptane, 3,5-dimethylheptane, and 4,4-dimethylheptane. References are given in the Supporting Information.
28. JMP, version 7.0.2; SAS Institute Inc.: Cary, NC, 2007.
29. Details of the functional group counts for each compound are provided in the Supporting Information.
30. A sample calculation is provided in the Supporting Information.
31. FP value calculated via eq 6, 360 K might be a more accurate value.
32. Glassman, I.; Yetter, R. A. Combustion, 4 th ed.; Academic Press: Burlington, MA, 2008.
33. For example, see El-Taher, S. Ab Initio Study of Reactions of Hydroxyl Radicals with Chloro- and Fluoro-Substituted Methanes Int. J. Quantum Chem. 2001, 84, 426
34. 2̇ with Carbonyl Compound C-H Bonds Rus. J. Phys. Chem. A 2009, 83, 361
35. ̇- Kinet. Katal. 2008, 49, 202
36. A change in the electrostatic potential surface near hydrogen due to intramolecular hydrogen bonding in hydroxyacetone was reported in the Supporting Information for Niederer, C.; Goss, K.-U. Quantum Chemical Modeling of Humic Acid/Air Equilibrium Partitioning of Organic Vapors Environ. Sci. Technol. 2007, 41, 3646
37. For this reason, the data set includes aryl fluorides but not alkyl fluorides.
38. i values of functional groups in the present study.