Reaction Reversibility in α-Pinene Thermal Isomerization: Improving the Kinetic Model | Sciact - CRIS-system of Boreskov Institute of Catalysis

Reaction Reversibility in α-Pinene Thermal Isomerization: Improving the Kinetic Model Full article

Journal

Russian Journal of Physical Chemistry A
ISSN: 0036-0244 , E-ISSN: 1531-863X

Output data

Year: 2011, Volume: 85, Number: 8, Pages: 1347-1357 Pages count : 11 DOI: 10.1134/S0036024411080061

Tags

chemical equilibrium, identification of kinetic parameters, monoterpenes, Supercritical fluid, thermal isomerization, thermochemical data

Authors

Chibiryaev A.M. ^1,2 , Ermakova A. ³ , Kozhevnikov I.V. ^2,3

Affiliations

1	Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090 Russia
2	Department of Natural Sciences, Novosibirsk State University, Novosibirsk, 630090 Russia
3	Boreskov Institute of Catalysis, Siberian Branch, Russian Academy of Sciences, Novosibirsk, 630090 Russia

Revision of the experimental data on α-pinene thermal isomerization attained in supercritical ethanol allowed us to expand the reaction scheme, which includes now six main products and eleven reversible reactions. The equilibrium constants of every reaction (K T, j and K Φ, j) were calculated to allow for reversibility of reactions. The thermochemical data of the pure compounds required to calculate constants K T, j and K Φ, j (standard enthalpy and entropy of formation Δf H° (298.15 K), Δf S° (298.15 K), heat capacity C p (T), critical parameters T cr and p cr, boiling point T b, and the acentric factor ω) were preliminary estimated using the empirical Joback and Benson methods. A kinetic model based on the new expanded scheme of reversible reactions was successfully identified and its kinetic parameters k j (600 K) and E j were determined. Detailed examination of the new kinetic model allowed us to refine the generally accepted mechanism of α-pinene thermal isomerization and to distinguish additional features of the multistep process.

Chibiryaev A.M. , Ermakova A. , Kozhevnikov I.V.
Reaction Reversibility in α-Pinene Thermal Isomerization: Improving the Kinetic Model
Russian Journal of Physical Chemistry A. 2011. V.85. N8. P.1347-1357. DOI: 10.1134/S0036024411080061 WOS Scopus РИНЦ ANCAN OpenAlex

Чибиряев А.М. , Ермакова А. , Кожевников И.В.
Кинетическая модель обратимых реакций при термической изомеризации α-пинена
Журнал физической химии. 2011. Т.85. №8. С.1460-1471. РИНЦ

Submitted:	Aug 29, 2010
Published online:	Jul 8, 2011
Published print:	Aug 1, 2011

Web of science:	WOS:000292561400008
Scopus:	2-s2.0-80051598953
Elibrary:	18058631
Chemical Abstracts:	2011:852454
Chemical Abstracts (print):	155:562349
OpenAlex:	W2013534022

DB	Citing
Web of science	1
Scopus	2
Elibrary	2
OpenAlex	2