چكيده به لاتين
Critical properties of chemical compounds including critical temperature (Tc), critical pressure (Pc), critical volume (Vc), as well as acentric factor (ω) are of great importance. Because these properties are necessary for estimating large variety of thermodynamic and physical properties by theorem of corresponding states or equations of state. Also, these properties are the basis of design calculation, simulation and modeling of different industrial processes such as desulfurization processes. The Experimental determination of these properties is preferred; however, this task is time consuming and expensive. Also, due to existing the impurities and the possibility of decomposition of compounds in close conditions to critical point, the experimental measurement of these properties is associated with many challenges. Therefore, the development of accurate methods for the prediction of critical properties and acentric factor of chemical compounds are very necessary. In this study, new models based on quantitative structure-property relationship (QSPR) have been proposed for the prediction of critical properties and acentric factor for the sulfur-containing compounds. For the model development, an extensive data set containing experimental data of over 130 different sulfur-containing compounds was employed. Enhanced Replacement Method (ERM) was applied for subset variable selection. Based on ERM selected descriptors, two different models, including linear model and Genetic Programming (GP) based non-linear model have been developed for each these properties. The prediction capability of the developed models was examined by internal and external validations using appropriate statistical parameters. The predicted values of each target were in good agreement with the experimental data using linear and GP-based models. For nonlinear models, the values of the coefficient of determination (R^2) were 0.94, 0.98, 0.99, and 0.92 for Tc, Pc, Vc, and ω, respectively. After revisiting the available QSPR models in the literature, it was detected that the domain of applicability of new models for the prediction of the critical properties and acentric factor of different sulfur-containing compounds has been expanded.
