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. 2010 Elsevier B.V. All rights reserved.