title: Inductive modeling of physico-chemical properties: flash point of alkanes.
abstract: 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.
authors.affiliation: CEA, DAM, Le Ripault, F-37260 Monts, France. didier.mathieu@cea.fr
authors.forename: D
authors.initials: D
authors.lastname: Mathieu
mesh_terms: 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
chemical_list: D000473:Alkanes