To predict octane value of alkyl-substituted aromatic hydrocarbons series - the components of gasoline of catalytic reforming processes a quantitative structure-property relationship model (QSPR) was offered. The model connects octane value of aromatic hydrocarbons with topological indexes of molecular graphs: Wiener index, Randic index and sum of squares of eigenvalues of adjacency matrix. Multivariate regression models adequately describe the octane value of aromatic hydrocarbons. Mean absolute and percentage error for octane value for a series of 30 compounds was 2.6 units and 2.6% respectively for the research method. Proposed model may be used to predict the octane number of aromatic hydrocarbons, the components of gasoline of reforming.
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9 March 2023
PROCEEDINGS OF THE IV INTERNATIONAL SCIENTIFIC CONFERENCE ON ADVANCED TECHNOLOGIES IN AEROSPACE, MECHANICAL AND AUTOMATION ENGINEERING: (MIST: Aerospace-IV 2021)
10–11 December 2021
Krasnoyarsk, Russian Federation
Research Article|
March 09 2023
Predicting Octane number of aromatic hydrocarbons considering energetic and structure topological descriptors
O. S. Koledin;
O. S. Koledin
a)
1
Ufa State Petroleum Technological University
, Kosmonavtov str., 1, 450062, Ufa, Russia
a)Corresponding author: [email protected]
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M. Y. Dolomatov;
M. Y. Dolomatov
b)
1
Ufa State Petroleum Technological University
, Kosmonavtov str., 1, 450062, Ufa, Russia
2
Bashkir State University
, Zaki Validi str., 32, 450076, Ufa, Russia
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E. A. Kovaleva;
E. A. Kovaleva
c)
1
Ufa State Petroleum Technological University
, Kosmonavtov str., 1, 450062, Ufa, Russia
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R. A. Fedina;
R. A. Fedina
d)
1
Ufa State Petroleum Technological University
, Kosmonavtov str., 1, 450062, Ufa, Russia
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S. A. Arslanbekova;
S. A. Arslanbekova
e)
3
Bashkir State Agrarian University
, ul. 50 let Oktyabrya, 34, 450001, Ufa, Russia
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M. R. Valeev
M. R. Valeev
f)
1
Ufa State Petroleum Technological University
, Kosmonavtov str., 1, 450062, Ufa, Russia
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a)Corresponding author: [email protected]
AIP Conf. Proc. 2700, 050016 (2023)
Citation
O. S. Koledin, M. Y. Dolomatov, E. A. Kovaleva, R. A. Fedina, S. A. Arslanbekova, M. R. Valeev; Predicting Octane number of aromatic hydrocarbons considering energetic and structure topological descriptors. AIP Conf. Proc. 9 March 2023; 2700 (1): 050016. https://doi.org/10.1063/5.0125520
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