Correlation of closed-cup flash points with normal boiling points for silicone and general organic compounds

Abstract

A correlation has been developed between closed-cup flash points and normal boiling points for silicone compounds. In addition, a more general correlation has been developed between these two properties for the general organic compounds, including silicone compounds. The closed-cup flash points can be predicted using empirical equations. The standard errors of estimate are 11.06 and 11.66°C for silicone compounds and general organic compounds (including silicone compounds), respectively.

Simple Approach for Reliable Prediction of the Flash Point of Organosilicon Compounds as Compared to the Best Available Methods

“…Moreover, the calculated R 2 values are relatively consistent with the predicted RMSE values for all models of training and test sets. These statistical parameters confirm that the reliability of the new model is higher than the outputs of two empirical methods of Gharagheizi et al and Hshieh, which are based on the experimental values of boiling points, as well as the SGC technique of Wang et al Figure compares the predicted values of the novel model with those of three models of Gharagheizi et al, Wang et al, and Hshieh with the experimental values for 245 organosilicon compounds of the training and test sets.…”

“…A comparison of the calculated results of all models with the experimental data is also given in Tables S1 and S2 for the training and test sets, respectively. Thus, the new model is unbiased with adequate precision and accuracy as compared to the three models of Hshieh, Gharagheizi et al, and Wang et al as well as three QSPR models of Chen et al, Pan et al, and Mathieu for 245 and 207 organosilicon compounds, respectively, as the best available models.…”

Empirical Method for Representing the Flash-Point Temperature of Pure Compounds

“…The absolute average deviations (AAD (in percent)) and absolute average errors (AAE (K)) of the results of flash-point temperature calculations for each group of pure chemical substances are reported in the Supporting Information. This information also compares the obtained deviation values with the results of three similar methods proposed by Catoire and Naudet, Patil, and Hshieh . The average absolute deviation of the presented empirical corelation results from the experimental values is the lowest one among the other three.…”

“…Finally, a comparison was made between the presented empirical correlation results and the similar previously reported models in the literature. 4,9,14 It was inferred that the presented empirical correlation brings about the least absolute average deviations of the results from experimental values. The simplicity and easy to use characteristics of the presented method along with acceptable accuracy of the results are among its advantages over the previously reported methods 1À14,24À29 for evaluation of the flash-point temperature of pure compounds.…”

“…Another element to consider is that the maximum absolute deviation of the calculated flash-point temperatures from experimental values is approximately 16%, whereas it is much higher regarding some of previously reported methods − ,− (see the Supporting Information), for instance, the maximum AD% of the results of the method proposed by Hshieh from experimental values is around 84%. The absolute deviation ranges of the results obtained using the presented empirical correlation and the corresponding number of pure compounds in each range are shown in Figure .…”