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Information × Registration Number 0221U107229, 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 Nedostup Vadym I., Доктор технічних наук Registration Date 29-12-2021 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. At the first stage of work on the basis of the analysis of literature data databases on the basic criteria of similarity of real gases are formed. The array of accumulated experimental data on these properties allowed to make a representative sample: for the critical compressibility factor and for the Pitzer factor - 330, for the criterion - Riedel 52. The training samples presented carbon-, halogen-, oxygen-, nitrogen- and sulfur-containing organic compounds. The classes considered include saturated and unsaturated hydrocarbons, aromatic hydrocarbons, heterocyclic compounds, alcohols, ethers and esters and their derivatives. The variety of samples will allow you to build a fairly universal QSPR-models.   Product Description popup.authors Artemenko Anatoliy G. Kuzmin Viktor Ye. Mikhaylova Tetiana V. Muratov Vyacheslav N. Nedostup Vadim I. Ognichenko Lyudmila М. Khromov Olexander I. popup.nrat_date 2022-03-09 Close