Predicting heats of combustion and lower flammability limits of organosilicon compounds

Predicting the Net Heat of Combustion of Organosilicon Compounds from Molecular Structures

“…As for the statistical parameters of the prediction models, the statistical parameters of the presented QSPR model were a little inferior to those of the Hshieh’s model regarding the average absolute percent error (2.4 vs 1.5%). However, it must be noted that, compared with the work of Hshieh, our model was developed based on larger number of compounds in the data set (247 vs 105) for the Δ H c ° predictions. Moreover, in our present work, model validation has been systematically performed to validate the reliability and validity of the developed model.…”

“…Because only predictions for organosilicon compounds with ΔH c°v alues between the regression range (the applicability range) can be considered reliable and not model extrapolations, the applicability range of the developed QSPR model is wider than that of the model of Hshieh. 4 …”

“…To our best knowledge, there is no QSPR study available in the literature for predicting the Δ H c ° of organosilicon compounds from only the molecular structures. In 1999, Hshieh developed an empirical correlation model to predict the Δ H c ° of organosilicon compounds based on the atomic contribution method. The resulting model was reported to be able to predict the Δ H c ° of organosilicon compounds with satisfactory accuracy.…”

“…The resulting model was reported to be able to predict the Δ H c ° of organosilicon compounds with satisfactory accuracy. In this paper, for the purpose of verifying the validity of the presented QSPR approach, a general comparison between the presented work and the work of Hshieh is performed. In consideration of the fact that these two works were carried out based on different data sets and different methods and each method possesses its own advantages and disadvantages, it is suggested that not only the prediction results but also other important characteristics of the prediction models should be taken into account and analyzed, such as the model applicability efficiency and applicability range.…”

“…Consequently, the regression range of the Hshieh’s empirical model (between 1436 and 26694 kJ/mol) was narrower than that of the present model (between 383 and 26181.7 kJ/mol). Because only predictions for organosilicon compounds with Δ H c ° values between the regression range (the applicability range) can be considered reliable and not model extrapolations, the applicability range of the developed QSPR model is wider than that of the model of Hshieh …”