CIS,TRANS,TRANS-1,2,4-TRIMETHYLCYCLOHEXANE

• CAS: 1678-80-4
• Catalog Number: ACM1678804
• Category: Main Products
• Molecular Weight: 126.24
• Molecular Formula: C9H18
• IUPAC Name: CIS,TRANS,TRANS-1,2,4-TRIMETHYLCYCLOHEXANE
• Exact Mass: 126.14100

Case Study

Study on Low-Temperature Oxidation Process of 1,2,4-Trimethylcyclohexane

Liu, Yue-Xi, et al. Proceedings of the Combustion Institute, 2019, 37(1), 437-444.

As a typical cycloalkane Trimethylcyclohexane (Tri-MCH) proves to be a major kerosene surrogate because it can form a broader spectrum of linear alkenes through isomerization compared to ethylcyclohexane and n-propylcyclohexane which serve as common surrogate fuels. Research into the oxidation process of Tri-MCH becomes essential.
This study explores the low-temperature oxidation of 1,2,4-trimethylcyclohexane (T124MCH), representative of cyclohexanes, within a jet-stirred reactor at temperatures from 600 to 1100 K, with equivalence ratios (φ) between 0.4 and 2.0. Using online gas chromatography (GC) and GC-MS techniques, mole fraction profiles for 28 species were recorded.
Key Findings
· From these experimental results and new calculations of the rate constants for hydrogen abstraction from the methyl groups of T124MCH by H and OH, a new kinetic model comprising 530 species and 3160 reactions was established, showing good agreement with the species profiles measured.
· As φ increases, the consumption of T124MCH occurs at higher temperatures and the reaction zone broadens by 50 K. Rate-of-production analysis indicates that the consumption of T124MCH is primarily driven by C-H bond cleavage, leading to the formation of nine cyclic C9H17 radicals, which predominantly isomerize into linear C9H17 radicals before undergoing β-scission.
· Sensitivity analysis indicates that reactions involving C2H3 and C3H6 are key in the T124MCH consumption process. Compared to cyclohexane, n-propylcyclohexane, and 1,2,4-trimethylbenzene, T124MCH offers a more diverse fuel composition, generating significant amounts of hydrocarbons, aromatics, and oxidized intermediates.

Custom Q&A

What is the molecular formula of the compound?

The molecular formula is C9H18.

What are the synonyms for the compound?

The synonyms for the compound are 1,2,4-Trimethylcyclohexane and Cyclohexane, 1,2,4-trimethyl-.

What is the molecular weight of the compound?

The molecular weight is 126.24 g/mol.

When was the compound created?

The compound was created on March 26, 2005.

When was the compound last modified?

The compound was last modified on October 21, 2023.

What is the IUPAC name of the compound?

The IUPAC name of the compound is 1,2,4-trimethylcyclohexane.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C9H18/c1-7-4-5-8(2)9(3)6-7/h7-9H,4-6H2,1-3H3.

What is the InChIKey of the compound?

The InChIKey of the compound is VCJPCEVERINRSG-UHFFFAOYSA-N.

What is the CAS number of the compound?

The CAS numbers of the compound are 2234-75-5 and 7667-60-9.

What is the physical description of the compound?

The compound is described as a clear colorless liquid.