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Information × Registration Number 0223U005777, 0121U100646 , R & D reports Title QSPR models for predicting the main criteria of similarity of real gases and recovery of elasticity curves of organic compounds which have not been studied experimentally popup.stage_title Head Kuz’min Victor Ye., Доктор хімічних наук Registration Date 31-12-2023 Organization Physico-Chemical Institute O. Bogatsky National Academy of Sciences of Ukraine popup.description2  The object of research is a system of structural description of organic compounds for prediction of the main criteria of similarity of real gases (critical compressibility factor (Zc), Pitzer's acentricity factor (ω) and Riedel's criterion (αc)), structural and physicochemical factors influencing on the studied properties. The aim of the work is to develop QSPR models for prediction of the main criteria of similarity of real gases and recovery of elasticity curves of organic compounds of different structure for the development of chemical-technological processes. Research methods - QSPR modeling (Quantitative Structure-Property Relationships - quantitative relations "structure-property") based on the method of simplex representation of molecular structure; statistical methods of linear regression analysis, partial least squares method (PLS), trend vector method, random forest method, support vector machine. Object of development - QSPR models for predicting the main criteria of similarity of real gases. The structural factors affecting the manifestation of the studied properties were identified based on the interpretation of QSPR models. The most important among them are the steric and electrostatic properties of atoms (their charges, electronegativities, and donor-acceptor properties). The computer program "SimCrit Expert" expert system for predicting the main criteria of similarity of real gases of organic compounds was developed based on the constructed QSPR models. Product Description popup.authors Illyushko Natalia О. Artemenko Anatoliy G. Kuzmin Viktor Ye. Nedostup Vadim I. Ognichenko Liudmila M. Khromov Olexander I. popup.nrat_date 2023-12-31 Close