ANALYSIS OF THE FORMAL KINETIC SCHEME OF PROPYLENE EPOXIDATION WITH CUMENE HYDROPEROXIDE
Rubrics: 1. CHEMISTRY
Authors:
1.
Kazan National Research Technological University
2.
KNITU
3.
KNITU
4.
KNITU
5.
KNITU
6.
KNITU; KNRTU
7.
KNITU; departmentof General Chemical Technology KNRTU
8.
Kazan National Research Technological University
9.
KNITU
10.
KNITU
11.
Kazan National Research Technological University
Russian Federation
Russian Federation
Type:
Article
Pages:
from 32
to 36
Status:
Published
Received:
19.02.2026
Accepted:
16.03.2026
Published:
05.04.2026
Language:
Russian
Keywords:
EPOXIDATION OF PROPYLENE, ISOPROPYLBENZENE HYDROPEROXIDE, MOLYBDENUM CATALYST, KINETIC MODEL, INVERSE KINETIC PROBLEM, SENSITIVITY ANALYSIS
Funding:
Rabota vypolnena za schet granta, predostavlennogo Akademiey nauk Respubliki Tatarstan obrazovatel'nym organizaciyam vysshego obrazovaniya, nauchnym i inym organizaciyam na podderzhku planov razvitiya kadrovogo potenciala v chasti stimulirovaniya ih nauchnyh i nauchno-pedagogicheskih rabotnikov k zaschite doktorskih dissertaciy i vypolneniyu nauchno-issledovatel'skih rabot (Soglashenie №10/2025-PD-KNITU ot 22.12.2025).
Abstract:
The article is devoted to the development and analysis of a formal kinetic scheme for the propylene epoxidation process with cumene hydroperoxide in the presence of a molybdenum catalyst. The relevance of this work stems from the need to create accurate yet sufficiently simple kinetic models for integration into universal chemical process simulators (such as Aspen HYSYS) used for plant design, modeling, and optimization. A distinctive feature of this study is the use of real industrially oxidized cumene as a feedstock - a multicomponent mixture containing, besides the target cumene hydroperoxide, various impurities (alcohols, ketones, hydrocarbons) that can significantly affect the kinetics of the target reaction. Based on literature data and the results of qualitative analysis of the reaction mixture using gas chromatography-mass spectrometry, the authors proposed an extended formal kinetic scheme for the process. In addition to the main reaction of propylene oxide formation and the known side transformations of the hydroperoxide, the scheme was supplemented with reactions for the formation of 2-(1-methyl-1-phenylethyl)phenol and (1-isopropoxy-1-methylethyl)benzene, which were identified in the reaction products. For the quantitative description of the process, a kinetic model was developed in the form of a system of differential equations based on the law of mass action. The rate constants of the nine reactions are presented in the form of the Arrhenius equation. The adequacy of the developed model was confirmed by comparing the calculated curves with experimental data obtained over a wide temperature range (323-363 K). Good agreement between the model and experiment was demonstrated for all key components of the reaction mixture. As a result of the study, a verified kinetic model was created, which accounts for the influence of impurities in the industrial feedstock and adequately describes the process within the studied parameter range. The model is recommended for use as a kinetic module in the technological model of propylene oxide production.
The article is devoted to the development and analysis of a formal kinetic scheme for the propylene epoxidation process with cumene hydroperoxide in the presence of a molybdenum catalyst. The relevance of this work stems from the need to create accurate yet sufficiently simple kinetic models for integration into universal chemical process simulators (such as Aspen HYSYS) used for plant design, modeling, and optimization. A distinctive feature of this study is the use of real industrially oxidized cumene as a feedstock - a multicomponent mixture containing, besides the target cumene hydroperoxide, various impurities (alcohols, ketones, hydrocarbons) that can significantly affect the kinetics of the target reaction. Based on literature data and the results of qualitative analysis of the reaction mixture using gas chromatography-mass spectrometry, the authors proposed an extended formal kinetic scheme for the process. In addition to the main reaction of propylene oxide formation and the known side transformations of the hydroperoxide, the scheme was supplemented with reactions for the formation of 2-(1-methyl-1-phenylethyl)phenol and (1-isopropoxy-1-methylethyl)benzene, which were identified in the reaction products. For the quantitative description of the process, a kinetic model was developed in the form of a system of differential equations based on the law of mass action. The rate constants of the nine reactions are presented in the form of the Arrhenius equation. The adequacy of the developed model was confirmed by comparing the calculated curves with experimental data obtained over a wide temperature range (323-363 K). Good agreement between the model and experiment was demonstrated for all key components of the reaction mixture. As a result of the study, a verified kinetic model was created, which accounts for the influence of impurities in the industrial feedstock and adequately describes the process within the studied parameter range. The model is recommended for use as a kinetic module in the technological model of propylene oxide production.
Keywords:
EPOXIDATION OF PROPYLENE, ISOPROPYLBENZENE HYDROPEROXIDE, MOLYBDENUM CATALYST, KINETIC MODEL, INVERSE KINETIC PROBLEM, SENSITIVITY ANALYSIS
EPOXIDATION OF PROPYLENE, ISOPROPYLBENZENE HYDROPEROXIDE, MOLYBDENUM CATALYST, KINETIC MODEL, INVERSE KINETIC PROBLEM, SENSITIVITY ANALYSIS
