Pan, Yong published the artcileA novel method for predicting the flash points of organosilicon compounds from molecular structures, Application of Dichloro(hexyl)(methyl)silane, the publication is Fire and Materials (2013), 37(2), 130-139, database is CAplus.
A quant. structure-property relationship (QSPR) study was performed to develop math. models to predict the flash point (FP) of organosilicon compounds from their mol. structures. Various types of mol. descriptors were calculated to represent the organosilicon compound mol. structures, e.g., topol., charge, and geometric descriptors. A genetic algorithm in conjunction with multiple linear regression (GA-MLR) was used to a select an optimal subset of descriptors which significantly contribute to overall FP properties. The model providing the best results was a 5-variable, multi-linear model, which displayed high prediction ability when obtained root mean square and average absolute errors for the external test set were 14.11 and 11.1° K, resp. The model was further compared with other previously published methods. Results indicated the superiority of the developed model, showing it can effectively predict organosilicon compound FP with only mol. structure knowledge. This study provides a new method to predict organosilicon compound FP for engineering fields. Copyright © 2012 John Wiley & Sons, Ltd.
Fire and Materials published new progress about 14799-94-1. 14799-94-1 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(hexyl)(methyl)silane, and the molecular formula is C7H16Cl2Si, Application of Dichloro(hexyl)(methyl)silane.
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