Calculating flash point numbers from molecular structure: An improved method for predicting the flash points of acyclic alkanes

Energy and Fuels

Volumn 24, Issue 1, 2010, Pages 392-395

  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

ACYCLIC ALKANES; AVERAGE ABSOLUTE DEVIATION; BRANCHED ALKANES; DATA SETS; FLASH POINTS; IMPROVED METHODS; NOVEL METHODS;

MOLECULAR STRUCTURE;

PARAFFINS;

EID: 77149173756     PISSN: 08870624     EISSN: 15205029     Source Type: Journal    
DOI: 10.1021/ef900883u     Document Type: Conference Paper

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28. Our data set did not include compounds with propyl or larger substituents, so parameters for such groups are not included in eqs 6 or ref 10. In the event flash points for compounds with such substituents are needed, they may be predicted with eq 9 and either experimental boiling points or values estimated by any of a number of the boiling point estimation methods discussed in ref 22.
29. BP values on branching.
30. 2=0.9899), and the coefficients for these parameters were not statistically significant.
31. A reviewer noted that even replicates of flash points determined by the same standard method can show uncertainties of 2Kor more. We are grateful to the reviewer for suggesting that we discuss the inherent uncertainties of flash point data.
32. This additivity is explicit in eq 10 and is implicit in eq 9 because YBP values vary with structure as shown in eq 6.