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.

1.
J.
Rodriguez-Fernandez
,
A.
Ramos
,
J.
Barba
,
D.
Cardenas
and
J.
Delgado
,
Energies
2020
1
14
.
2.
A.F.
Akhmetov
,
A.R.
Gaisina
,
A.V.
Ganev
and
D.V.
Ganev
,
Oil and gas business
,
2011
105
107
.
3.
S. M.
Frolov
,
Russian Chemical Journal
,
2009
,
129
133
.
4.
S. M.
Frolov
,
Chemical Physics
,
2008
,
31
44
.
5.
J A. T.
Balaban
,
L. B.
Kier
and
N.
Joshi
,
Match
,
1992
13
27
.
6.
C. R. J
Assis
,
S. R. J.
Teixeira
,
J.
Barba
,
A. M. L.
Pontes
,
R. B. P.
Guimaraes
,
F. R.
Vianna
,
A. M.
Bezerra
and
S.R. J.
Teixeira
,
Fuel
,
2013
744
749
.
7.
E. A.
Smolensky
,
G. V.
Vlasova
and
A. L.
Lapidus
,
Research of the relationship between the structure and octane numbers of hydrocarbons
,
Doklady Rossiyskoy Akademii Nauk
, pp.
219
223
(
2004
).
8.
E. A.
Smolenky
,
A. N.
Ryzhov
,
V. M.
Bavykin
,
T. N.
Myshenkova
and
A. L.
Lapidus
,
Izv. Akad. Nauk, Ser. Khim.
9
,
1619
1632
(
2007
).
9.
M.Yu.
Dolomatov
and
T.M.
Aubekerov
,
Journal of Physical Chemistry
2018
,
355
361
(
2018
).
10.
M. Yu.
Dolomatov
,
T. M.
Aubekerov
,
O. S.
Koledin
,
K. R.
Akhtyamova
,
E. V.
Vagapova
and
E. A.
Kovaleva
,
Journal of Physical Chemistry
,
93
(
12
),
1804
1809
(
2019
).
11.
M. Yu.
Dolomatov
,
O. S.
Koledin
and
K. R.
Akhtyamova
,
Model QSPR for predicting the flash temperatures of alkanes according to the topological characteristics of molecules
(
News of Higher Educational Institutions. series: Chemistry and chemical technology
,
2021
), pp.
96
103
.
12.
M. Yu.
Dolomatov
and
T. M.
Aubekerov
, RU Patent No. 201862459 (8 July 2018)
This content is only available via PDF.
You do not currently have access to this content.