Inductive modeling of physico-chemical properties: flash point of alkanes.
The problem of predicting flash points (T(*)) of alkanes from their molecular formula is revisited. Starting from an examination of the dependence of T(*) on the length of the carbon chain for n-alkanes, a new model is proposed. Despite its extreme simplicity, it performs better than published alternatives based on advanced regression techniques. This illustrates the interest of an inductive approach to quantitative structure-property relationships, whereby a model is first developed for restricted series of simple compounds before being generalized.
Mathieu
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CEA, DAM, Le Ripault, F-37260 Monts, France. didier.mathieu@cea.fr
D000465:Algorithms; D000473:Alkanes / Q000737:chemistry*; D005107:Explosions; D008956:Models, Chemical; D008958:Models, Molecular; D017711:Nonlinear Dynamics; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D012984:Software; D013696:Temperature; D013816:Thermodynamics
D000473:Alkanes