ESTIMATION OF CRITICAL PARAMETERS AND STANDARD BOILING POINTS OF ALKYLAROMATIC HYDROCARBONS USING THE QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIPS PRINCIPLE

Based on the scaling approach, empirical QSRR models are proposed to predict the critical temperature, critical pressure, and critical volume of alkylaromatic hydrocarbons through the known standard boiling points. The need for the development of models is related to the optimization of technological processes for the production of alkylbenzenes. The scaling law always defines only some asymptotics, the applicability of which, taking into account the specificity of the system, should be analyzed specifically for each case. The models obtained in this work adequately describe the critical parameters of the liquid-vapor phase transition. In addition, we consider the case when the standard boiling point of a compound is unknown or cannot be determined because the substance is metastable and its degradation temperature is below the boiling point. In this case, based on the structure-property method, the standard boiling points of alkylaromatic hydrocarbons are estimated through the Cvetkovich topological index, which indirectly reflects the energy spectrum. The adequacy of the models is confirmed by statistical evaluations. It is found that the critical properties (temperature, pressure and volume) depend linearly and exponentially on the standard boiling point. The average approximation error (average relative deviation of calculated values from actual values) for all critical properties of the hydrocarbons under consideration does not exceed 2%. The results of the main indicator reflecting the measure of model quality are not lower than 97%. The Akaike information criterion was used to select the optimal model from several alternatives in terms of complexity. The proposed models can be used for prediction of properties of new compounds in organic chemistry, as well as for calculations of critical properties in chemical technology and petrochemistry. For citation: Dolomatov M.Yu., Kovaleva E.A., Garipov R.V. Estimation of critical parameters and standard boiling points of alkylaromatic hydrocarbons using the quantitative structure-property relationships principle. ChemChemTech [Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol.]. 2025. V. 68. N 6. P. 52-58. DOI: 10.6060/ivkkt.20256806.7175.