Reliable predictions of the net heat of combustion and the condensed phase heat of formation of organosilicon compounds

Abstract

Two general correlations are introduced for reliable predicting the net heat of combustion and the condensed phase heat of formation of organosilicon compounds, which are essential for assessment of thermodynamic stability and risk assessment for loss prevention. The experimental values of the net heat of combustion of 145 of different types of organosilicon compounds are used to derive and test the new correlation, which is based on the contribution of some of the elemental composition and the number of –SiH3 group. The outputs of the net heat of combustion have also been used to calculate their condensed phase heat of formation. The high reliability of the two new models has been proved in comparison with several of the best quantitative structure–property relationships (QSPR) where they require complex descriptors. For 42 organosilicon compounds where the reported net heats of combustion by four recent complex QSPR models were available, the values of root-mean-square error (RMSE) of the new model and the best comparative model are 127.9 and 218.4 kJ mol−1, respectively. Moreover, the values of RMSE for the condensed phase heat of formation of the new model and the best complex QSPR model are 117.1 and 240.1 kJ mol−1, respectively.