Bicyclohexyl

• CAS: 92-51-3
• Catalog Number: ACM92513
• Category: Alkanes
• Molecular Weight: 166.30
• Molecular Formula: C₁₂H₂₂
• Hazard Statements: H226-H304
• RIDADR: UN 2811 6.1 / PGIII
• Symbol: GHS02

Case Study

Study on the Thermal Decomposition Kinetics and Mechanism of 1,1'-Bicyclohexyl

Yue, Lei, et al. Energy & Fuels, 2014, 28(7), 4523-4531.

1,1'-Bicyclohexyl (C12H22), a high-density hydrocarbon present in kerosene-based fuels, shows promise as an important alternative component for advanced fuel formulations. This study investigated its thermal stability through decomposition experiments in an intermittent reactor.
Key Findings
· Initial decomposition of bicyclohexyl yields equimolar amounts of cyclohexane and cyclohexene. The cyclohexene intermediate undergoes secondary reactions to form aromatic compounds or smaller molecules. Major decomposition products include alkyl-substituted cyclohexanes, cyclopentanes, benzene, indene, and their derivatives.
· First-order rate constants were determined between 683-713 K and compared with four model hydrocarbon fuels. Thermal stability follows this order: n-dodecane ≈ 1,3,5-triisopropylcyclohexane > bicyclohexyl > n-propylcyclohexane > decalin. These results suggest that optimizing product distribution could enhance fuel cooling and combustion performance.
· Experimental and computational analysis indicates that reaction conditions can be tuned to control secondary reactions and influence product selectivity. However, the compound's relatively high viscosity may limit practical application, suggesting the need for blending with lower-viscosity fuels.

Physical Properties of Binary Mixtures of 1,1'-Bicyclohexyl and Alkylcyclohexanes

Jiang, Xiaodong, et al. Journal of Chemical & Engineering Data, 2014, 59(8), 2499-2504.

To establish reference data for advanced hydrocarbon fuel preparation this study measured the density, viscosity, refractive index and freezing point of binary mixtures between 1,1'-bicyclohexyl and methylcyclohexane, ethylcyclohexane and butylcyclohexane under different temperatures ranging from 293.15 to 318.15 K and a pressure of 0.1 MPa.
Key Findings
· As the mole fraction of 1,1'-bicyclohexyl rises in the binary mixtures the values of density, viscosity, refractive index and freezing point all increase at a specific temperature.
· Calculation of the excess molar volumes (V_m^E), viscosity deviations (Δη), and refractive index deviations (Δn_D) occurs before fitting these values to the Redlich-Kister equation. When the mole fraction of 1,1'-bicyclohexyl (x) is 0.4 to 0.5, VmE reached a maximum value.
· The molecular interactions and structural effects explain all V_m^E and Δη values which remain negative throughout the entire composition range of these three binary systems. The essential data required for producing advanced hydrocarbon fuels is supplied.

Custom Q&A

What is the molecular formula of bicyclohexyl?

The molecular formula of bicyclohexyl is C12H22.

What is the molecular weight of bicyclohexyl?

The molecular weight of bicyclohexyl is 166.30 g/mol.

What is the IUPAC name of bicyclohexyl?

The IUPAC name of bicyclohexyl is cyclohexylcyclohexane.

What is the InChI of bicyclohexyl?

The InChI of bicyclohexyl is InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2.

What is the InChIKey of bicyclohexyl?

The InChIKey of bicyclohexyl is WVIIMZNLDWSIRH-UHFFFAOYSA-N.

What is the canonical SMILES of bicyclohexyl?

The canonical SMILES of bicyclohexyl is C1CCC(CC1)C2CCCCC2.

What is the CAS number of bicyclohexyl?

The CAS number of bicyclohexyl is 92-51-3.

What is the European Community (EC) number of bicyclohexyl?

The European Community (EC) number of bicyclohexyl is 202-161-4.

What is the ChEMBL ID of bicyclohexyl?

The ChEMBL ID of bicyclohexyl is CHEMBL1231413.

Can you find bicyclohexyl in the LOTUS natural products occurrence database?

Yes, bicyclohexyl is found in the LOTUS natural products occurrence database.