Inductive modeling of physico-chemical properties: flash point of alkanes
1CEA, DAM, Le Ripault, F-37260 Monts, France. didier.mathieu@cea.fr
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.
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