Insight into the contribution of individual functional groups to the flash point of organic compounds.
Flash point temperatures of organic compounds are predicted on the basis of a power law involving 21 additive contributions associated with non-hydrogen atoms and ring structures. The model is parametrized against a previous data set of 287 simple organic molecules. An average absolute error of 8.6K and a maximal error of about 50K are obtained when applying this model to an external test set of 488 compounds within its applicability domain. The overall performances of the method are remarkable given its simplicity and the small number of parameters involved. In addition, the present work provides valuable insight into the influence of individual functional groups to flash point temperatures.
CEA, DAM, Le Ripault, F-37260 Monts, France. Electronic address: didier.mathieu@cea.fr.
Didier
D
Mathieu
CEA, DAM, Le Ripault, F-37260 Monts, France.
Thibaud
T
Alaime
D000465:Algorithms; D001185:Artificial Intelligence; D016018:Least-Squares Analysis; D008956:Models, Chemical; D009930:Organic Chemicals / Q000737:chemistry*; D011237:Predictive Value of Tests; D015203:Reproducibility of Results; D013696:Temperature
D009930:Organic Chemicals
Additivity methods; Flash point; Modeling; Prediction methods