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 altern...

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Bibliographic Details
Published in:Journal of hazardous materials 2010-07, Vol.179 (1), p.1161-1164
Main Author: Mathieu, D.
Format: Article
Language:English
Subjects:
Algorithms
Alkanes
Alkanes - chemistry
Applied sciences
Carbon
Chains
Exact sciences and technology
Explosions
Flash points
Hazardous materials
Mathematical models
Models, Chemical
Models, Molecular
Molecular modeling
Nonlinear Dynamics
Pollution
Prediction
Quantitative Structure-Activity Relationship
Quantitative structure–property relationships
Regression
Regression Analysis
Software
Temperature
Thermodynamics
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Summary: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.
ISSN:0304-3894
1873-3336
DOI:10.1016/j.jhazmat.2010.03.081