Prediction of the aniline point temperature of pure hydrocarbon liquids and their mixtures from molecular structure

Accurate prediction of the standard net heat of combustion from molecular structure

“…3 and 4, respectively. Based on our past success when predicting other properties (Albahri, 2003a(Albahri, , 2012(Albahri, , 2003b(Albahri, , 2013aAlbahri and George, 2003;Albahri and Alashwak, 2013;Albahri and Aljasmi, 2013;Albahri, 2013b) and the work of others (Pan et al, 2007;Patel et al, 2009), we conclude accurate predictions of DH o c are not impeded by the SGC method or the optimization tool. These predictions are hindered by the DH o c property itself, which is too complex to model for various families of chemical compounds while using a simple MVR model.…”

“…We assign numerical values through regressions of available experimental data using numerical methods and determine the property through algebraic equations that sum the contributions of the parts of the molecule. Of the many SGC estimation methods available in the literature, the Joback definitions of the group contributions (Reid et al, 1987) were selected as a starting point based on their simplicity, generality and accuracy (Reid et al, 1987;Albahri, 2003aAlbahri, , 2012Albahri, , 2003bAlbahri, , 2013aAlbahri, , 2013bAlbahri and George, 2003;Albahri and Alashwak, 2013;Albahri and Aljasmi, 2013). This combination was tested and modified with the functional groups in the molecules that result in the best R and AAE while using ANN.…”

“…Many equations have been proposed ranging from simple linear algebraic summations of the structural group contribution values to complex nonlinear and polynomial functions (Reid et al, 1987;Albahri, 2003aAlbahri, , 2012Albahri, , 2003bAlbahri, , 2013a. In a previous report (Albahri, 2003a(Albahri, , 2012(Albahri, , 2003b, 2013a), we tested several correlations and concluded that the target property is best predicted using the following polynomial form,…”

“…1 for the SGC-ANN model and the structural group contribution values for the SGC-MLR model (Equation (5) (Albahri, 2003a(Albahri, , 2012(Albahri, , 2003b(Albahri, , 2013a. In some cases, we had more components and structural groups.…”

“…Toward that purpose, an ANN model was constructed using MATLAB (2001) code to test several possible SGC definitions (Reid et al, 1987;Albahri, 2003aAlbahri, , 2012Albahri, , 2003bAlbahri, , 2013aAlbahri and George, 2003;Albahri, 1016;Albahri and Alashwak, 2013;Albahri and Aljasmi, 2013;Albahri, 2013b) and propose the most appropriate values for predicting the target property. The model was used to probe the structural groups with a significant contribution to DH o c and to reveal the groups that provided the best correlation with the experimental data.…”