Pan, Yong published the artcilePredicting the Net Heat of Combustion of Organosilicon Compounds from Molecular Structures, Application In Synthesis of 14799-93-0, the publication is Industrial & Engineering Chemistry Research (2012), 51(40), 13274-13281, database is CAplus.
The net heat of combustion is a most important property of flammable substances which can be used to estimate potential fire hazards of chems. once they ignite and burn. This work proposed a quant. structure-property relationship model to predict the net heat of combustion of 308 organosilicon compounds knowing only their mol. structures. Various types of mol. descriptors (topol., charge, geometry) were calculated to represent the organosilicon compound mol. structures. A genetic algorithm in conjunction with multiple linear regression was used to select an optimal descriptor subset which significantly contributed to the overall net heat of combustion property. The best resultant model was a 3-variable, multi-linear model, with root-mean-square and average absolute errors for the external test set of 176.8 and 111.2 kJ/mol, resp. The model was also validated to check its stability and predictive capability. Results showed this model was a valid, predictive model, and provides a new way to predict the net heat of combustion of organosilicon compounds for engineering applications.
Industrial & Engineering Chemistry Research published new progress about 14799-93-0. 14799-93-0 belongs to chlorides-buliding-blocks, auxiliary class Aliphatic Chain, name is Dichloro(methyl)(octyl)silane, and the molecular formula is C9H20Cl2Si, Application In Synthesis of 14799-93-0.
Referemce:
https://en.wikipedia.org/wiki/Chloride,
Chlorides – an overview | ScienceDirect Topics