Structural formula
| Business number | 02B2 |
|---|---|
| Molecular formula | C6H12 |
| Molecular weight | 84.16 |
| label |
None |
Numbering system
CAS number:96-37-7
MDL number:MFCD00001382
EINECS number:202-503-2
RTECS number:GY4640000
BRN number:1900214
PubChem number:24884699
Physical property data
1. Properties: colorless liquid with gasoline smell. [1]
2. Melting point (℃): -142.5[2]
3. Boiling point (℃): 71.8[3]
4. Relative density (water = 1): 0.75[4]
5. Relative vapor Density (air=1): 2.9[5]
6. Saturated vapor pressure (kPa): 18.4 (25℃)[6]
7. Heat of combustion (kJ/mol): -3938.1[7]
8. Critical temperature (℃): 259.6[8]
9. Critical pressure (MPa): 3.784[9]
10. Octanol/water partition coefficient: 3.37 [10]
11. Flash point (℃): <-7 (CC) [11]
12. Ignition temperature (℃): 258[12]
13. Explosion upper limit (%): 8.4[13]
14. Lower explosion limit (%): 1.2[14]
15. Solubility: Insoluble in water, soluble in most organic solvents such as ethanol, ether, benzene, acetone and so on. [15]
16. Critical compression factor: 0.272
17. Critical density (g·cm-3): 0.264
18. Critical volume (cm3·mol-1): 318
19. Eccentricity factor: 0.230
20. Solubility parameter (J·cm-3)0.5: 16.173
21. van der Waals area (cm 2·mol-1): 8.090×109
22. van der Waals volume (cm 3·mol-1): 60.170
23. Gas phase standard combustion heat (enthalpy) (kJ·mol-1): -3969.86
24. Gas phase standard claimed heat (enthalpy) (kJ·mol-1): -106.2
25. Gas phase standard entropy (J· mol-1·K-1): 339.9
26. Gas phase standard formation free energy (kJ·mol-1): 36.7
27. Gas phase standard hot melt (J·mol-1·K-1): 109.5
28. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -3938.15
29. Liquid phase standard claimed heat (enthalpy) (kJ·mol-1): -137.9
30. Liquid phase standard entropy (J·mol-1·K-1) : 247.94
31. Liquid phase standard free energy of formation (kJ·mol-1): 31.97
32. Liquid phase standard hot melt (J· mol-1·K-1): 158.70
Toxicological data
1. Acute toxicity No data available
2. Irritation No data available
3. Others [16] LCLo: 95g/m3 (mouse inhalation)
Ecological data
1. Ecotoxicity No data available
2. Biodegradability No data available
3 .Non-biodegradability[17] In the air, when hydroxyl groups are free?When the concentration is 5.00×105 pieces/cm3, the degradation half-life is 2.3d (theoretical).
4. Bioconcentration[18] BCF: 210 (theory)
5. Other harmful effects[19] This substance is harmful to the environment. Special attention should be paid to surface water, Pollution of soil, air and drinking water.
Molecular structure data
1. Molar refractive index: 27.76
2. Molar volume (cm3/mol): 108.7
3. Isotonic specific volume (90.2K ): 239.5
4. Surface tension (dyne/cm): 23.5
5. Polarizability (10-24cm3): 11.00
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: 6
8. Surface charge: 0
9. Complexity: 33.3
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[20] Stable
2. Incompatible substances [21] Strong oxidants, strong acids, strong bases, halogens
3. Polymerization hazards[22] No aggregation
Storage method
Storage Precautions[23] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. 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 spill treatment equipment and suitable containment materials.
Synthesis method
Methylcyclopentane mainly exists in industrial hexane, accounting for about 5%. However, because its boiling point is close to that of n-hexane (68.74°C), it is difficult to completely separate it using general distillation methods. Therefore, using azeotropic distillation with methanol, methylcyclopentane with a purity of more than 99% can be obtained.
Purpose
Used as solvent and standard material for chromatographic analysis, and also used in organic synthesis. [24]
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