Structure–Property Correlation for Calculating the Critical Pressures of Liquid–Vapor Phase Transitions from the Topological Characteristics of Alkene Molecules
| Autor: | M. Yu. Dolomatov, K. R. Akhtyamova, E. V. Vagapova, T. M. Aubekerov, Oleg S. Koledin, Ella A. Kovaleva |
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| Rok vydání: | 2020 |
| Předmět: |
chemistry.chemical_classification
Phase transition Quantitative structure–activity relationship Materials science Alkene 02 engineering and technology Function (mathematics) 010402 general chemistry 021001 nanoscience & nanotechnology Topology 01 natural sciences Supercritical fluid 0104 chemical sciences Matrix (mathematics) chemistry Molecule Physics::Chemical Physics Physical and Theoretical Chemistry 0210 nano-technology Eigenvalues and eigenvectors |
| Zdroj: | Russian Journal of Physical Chemistry A. 94:1966-1970 |
| ISSN: | 1531-863X 0036-0244 |
| Popis: | A multidimensional QSPR model is proposed for calculating the critical pressure of normal and substituted alkenes from combinations of the topological descriptors of molecular graphs, i.e., the Wiener and Randic indices and function of the eigenvalues of the topological matrix, and indices that consider the differences between cis- and trans-isomers. It is shown that the QSPR model adequately describes the critical pressure of olefins for the liquid–vapor phase transition. It is concluded that the obtained results can be recommended for determining the critical properties of known and novel alkenes. They can be used when making scientific and engineering calculations in petroleum chemistry and the technology of supercritical fluids. |
| Databáze: | OpenAIRE |
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