Flash Points of Organosilicon Compounds: How Data for Alkanes Combined with Custom Additive Fragments Can Expedite the Development of Predictive Models

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 R2 = 0.89 and only one error >40 K.