Structural formula
| Business number | 02Y4 |
|---|---|
| Molecular formula | C7H14 |
| Molecular weight | 98.19 |
| label |
cyclohexylmethane, Hexahydrotoluene, Hexahydrotoluene, Hexahydrotoluene, Methylcyclohexylamine, Cyclohexane,methyl-, Cyclohxylmethane, Heptanaphthene, Hexahydrodoluene, Hexahydro-toluen, Hexahydroxytoluene, Methyl-cyclohexan, Methylecyclohexane |
Numbering system
CAS number:108-87-2
MDL number:MFCD00001497
EINECS number:203-624-3
RTECS number:GV6125000
BRN number:505972
PubChem number:24858083
Physical property data
1. Properties: Colorless and transparent liquid with aromatic smell. [1]
2. Melting point (℃): -126.7[2]
3. Boiling point (℃): 100.9[3]
4. Relative density (water = 1): 0.77[4]
5. Relative vapor Density (air=1): 3.4[5]
6. Saturated vapor pressure (kPa): 5.73 (25℃)[6]
7. Heat of combustion (kJ/mol): -4565.3[7]
8. Critical temperature (℃): 299.1[8]
9. Critical pressure (MPa): 3.471[9]
10. Octanol/water partition coefficient: 3.61 [10]
11. Flash point (℃): -4 (CC); -3.5 (OC) [11]
12. Ignition temperature (℃): 250[12]
13. Explosion upper limit (%): 6.7[13]
14. Lower explosion limit (%): 1.2[14]
15. Solubility: insoluble in water, soluble in ethanol, ether, acetone, benzene, petroleum ether , carbon tetrachloride, etc. [15]
16. Solubility parameter (J·cm-3)0.5：16.270
17. Eccentricity factor: 0.235
18. Critical compression factor: 0.270
19. Critical volume (cm3·mol– 1): 369
20. Critical density (g·cm-3): 0.266
21. van der Waals area (cm 2·mol-1): 8.870×109
22. van der Waals volume (cm 3·mol-1): 70.460
23. Gas phase standard combustion heat (enthalpy) (kJ·mol-1): -4600.68
24. Gas phase standard claimed heat (enthalpy) (kJ·mol-1): -154.68
25. Gas phase standard entropy (J· mol-1·K-1): 343.34
26. Gas phase standard formation free energy (kJ·mol-1): 27.36
27. Gas phase standard hot melt (J·mol-1·K-1): 135.8
28. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -4565.29
29. Liquid phase standard claimed heat (enthalpy) (kJ·mol-1): -190.08
30. Liquid phase standard entropy (J·mol-1·K-1) : 247.94
31. Liquid phase standard free energy of formation (kJ·mol-1): 20.42
32. Liquid phase standard hot melt (J· mol-1·K-1): 184.96
Toxicological data
1. Acute toxicity: Mouse oral LD50: 2250mg/kg; Mouse inhalation LC50: 41500mg/m3/2H; Rabbit oral LDLo: 4mg/kg; Rabbit inhalation LC50: 15227ppm/1H; Rabbit skin contact LD: >86700mg/kg;
2. Other multiple dose toxicity: Rabbit inhalation TCLo: 10054ppm/6H/2W-I;
3. Acute toxicity[16]
LD50: >3200mg/kg (rat oral); 2250mg /kg (orally administered to mice)
LC50: 36900mg/m3 (inhaled by mice, 2h)
4. Irritation[17]
Rabbit transdermal: 500μl (24h), mild stimulation.
Rabbit eye: 100μl (24h), mild irritation.
5. Subacute and chronic toxicity[18] Rabbit exposed to 40g/m3, 6 hours a day, 5 days a week, all died after 2 weeks; 13.3g/m3, 300 hours in 10 weeks, mild liver and kidney damage occurred.
Ecological data
1. Ecotoxicity[19] LC50: 72mg/L (96h) (Golden American Bream); 5.02mg/ L (48h) (Medaka)
2. Biodegradability No data available
3. Non-biodegradability No data yet
4. Bioconcentration[20] BCF: 95~321 (carp, exposure concentration 100mg/L, exposure time 8 weeks); 134~237 (carp, exposure concentration 10mg/L, exposure time 8 weeks)
5. Other harmful effects[21 ] This substance is harmful to the environment. Special attention should be paid to the pollution of surface water, soil, atmosphere and drinking water.
Molecular structure data
1. Molar refractive index: 32.37
2. Molar volume (cm3/mol): 126.4
3. Isotonic specific volume (90.2K ): 279.5
4. Surface tension (dyne/cm): 23.9
5. Polarizability (10-24cm3): 12.83
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): None
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 0
4. Number of rotatable chemical bonds: 0
5. Number of tautomers: none
6. Topological molecule polar surface area 0
7. Number of heavy atoms: 7
8. Surface charge: 0
9. Complexity: 42
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
1. Stability[22] Stable
2. Incompatible substances [23] Strong oxidants, strong acids, strong bases, halogens
3. Polymerization hazards[24] No aggregation
Storage method
Storage Precautions[25] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.
Synthesis method
Toluene is hydrogenated at 150°C and a pressure of about 11MPa for 5 hours to obtain relatively pure methylcyclohexane. During refining, it can be washed with concentrated sulfuric acid, water, 5% sodium hydroxide solution and water in sequence, dried with a dehydrating agent, and finally distilled.
Purpose
1. Used as a solvent for rubber, paint, varnish, oil extraction solvent, etc.; this product can also be used in organic synthesis; used as a standard for calibrating thermometers.
2. Used as a solvent, standard material for chromatographic analysis, and as a standard for calibrating thermometers. It is also used in organic synthesis. [26]
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