Inductive modeling of physico-chemical properties: flash point of alkanes.

Authors :: Mathieu D
Source :: Journal of hazardous materials [J Hazard Mater] 2010 Jul 15; Vol. 179 (1-3), pp. 1161-4. Date of Electronic Publication: 2010 Mar 24.
Publication Year :: 2010
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.<br /> (2010 Elsevier B.V. All rights reserved.)