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Monts, France

An especially simple approach to the evaluation of flash point (FP) from additive fragment contributions is outlined. Being based on a square root expression derived from the examination of n-alkanes data, it avoids the need for nonlinear fitting procedures and for trial-and-error optimization of the analytical relationship between FP and molecular descriptors. Furthermore, in spite of a specially small number of additive contributions, the method can be applied to most organic molecules. For organosilicon compounds, it exhibits some advantages compared to previously available procedures, while providing very similar performances, with an average absolute deviation from experiment close to 12 K, a determination coefficient R 2 = 0.89 and only one error >40 K. © 2012 American Chemical Society.

Mathieu D.,CEA Le Ripault
Industrial and Engineering Chemistry Research | Year: 2012

Taking advantage of an extended data set of sublimation enthalpies recently used to develop an artificial neural network for the prediction of this property, an alternative model based on 35 atom and ring contributions is presently reported. The values predicted using both approaches are remarkably similar, although the present one is much simpler and less empirical. © 2012 American Chemical Society.

Sanchez C.,CNRS Laboratory of Condensed Matter Chemistry, Paris | Belleville P.,CEA Le Ripault | Popall M.,Fraunhofer Institute for Silicate Research | Nicole L.,CNRS Laboratory of Condensed Matter Chemistry, Paris
Chemical Society Reviews | Year: 2011

Today cross-cutting approaches, where molecular engineering and clever processing are synergistically coupled, allow the chemist to tailor complex hybrid systems of various shapes with perfect mastery at different size scales, composition, functionality, and morphology. Hybrid materials with organic-inorganic or bio-inorganic character represent not only a new field of basic research but also, via their remarkable new properties and multifunctional nature, hybrids offer prospects for many new applications in extremely diverse fields. The description and discussion of the major applications of hybrid inorganic-organic (or biologic) materials are the major topic of this critical review. Indeed, today the very large set of accessible hybrid materials span a wide spectrum of properties which yield the emergence of innovative industrial applications in various domains such as optics, micro-electronics, transportation, health, energy, housing, and the environment among others (526 references). © 2011 The Royal Society of Chemistry.

Mathieu D.,CEA Le Ripault
Journal of Energetic Materials | Year: 2015

A new analytic model is introduced to predict Gurney parameters of explosives from their empirical formula, density, and formation enthalpy. It involves the H2O-CO2 arbitrary, the assumption of a constant polytropic coefficient, and two empirical parameters. It is more physically grounded than previous models and proves twice more reliable, hence demonstrating that combining an analytic description of purely academic interest for hot gases with a small number of empirical parameters making up for its deficiencies proves superior to straightforward Quantitative Structure-Property Relationships (QSPR) approaches. © 2015, Taylor & Francis Group, LLC.

Mathieu D.,CEA Le Ripault
Journal of Hazardous Materials | Year: 2010

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.

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