Structural formula
| Business number | 0605 |
|---|---|
| Molecular formula | C8H18 |
| Molecular weight | 114.23 |
| label |
None yet |
Numbering system
CAS number:589-43-5
MDL number:MFCD00039929
EINECS number:209-649-6
RTECS number:None
BRN number:1718748
PubChem number:24865285
Physical property data
1. Properties: colorless transparent liquid [1]
2. Melting point (℃): <25[2]
3. Boiling point (℃): 108~109[3]
4. Relative density (water=1): 0.71[4]
5. Relative vapor density (air=1): 3.9[5]
6. Saturated vapor pressure (kPa): 6.4 (34 ℃)[6]
7. Critical temperature (℃): 282[7]
8. Critical pressure ( MPa): 2.61[8]
9. Octanol/water partition coefficient: 4.12[9]
10. Flash point (℃): 10 (OC) [10]
11. Ignition temperature (℃): 307[11]
12. Explosion upper limit (%): 5.9[12]
13. Explosion lower limit (%): 0.98[13]
14. Solubility: insoluble in water, soluble in alcohol and ether. [14]
15. Critical density (g·cm-3): 0.242
16. Critical volume (cm 3·mol-1): 472
17. Critical compression factor: 0.263
18. Eccentricity factor: 0.344
19. Solubility parameter (J·cm-3)0.5: 14.651
20. van der Waals area (cm 2·mol-1): 1.232×1010
21. van der Waals volume (cm 3·mol-1): 88.700
22. Gas phase standard combustion heat (enthalpy) (kJ·mol-1): -5501.29
23. Gas phase standard claimed heat (enthalpy) (kJ·mol-1): -219.24
24. Gas phase standard entropy (J· mol-1·K-1): 447.73
25. Gas phase standard free energy of formation (kJ·mol-1): 11.5
26. Gas phase standard hot melt (J·mol-1·K-1): 192.30
27. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -5463.51
28. Liquid phase standard claimed heat (enthalpy) (kJ·mol-1): -257.02
29. Liquid phase standard hot melt (J·mol-1·K-1 ): 254
Toxicological data
1. Acute toxicity No data available
2. Irritation No data available
Ecological data
1. Ecotoxicity No data available
2. Biodegradability No data available
3 .Non-biodegradability No information available
4. Other harmful effects[15] This substance is harmful to the environment and should be treated with special Be aware of contamination of surface water, soil, atmosphere and drinking water.
Molecular structure data
1. Molar refractive index: 39.20
2. Molar volume (cm3/mol): 161.3
3. Isotonic specific volume (90.2K ): 345.1
4. Surface tension (dyne/cm): 20.9
5.Electrical constant (F/m): 1.94
6. Polarizability (10-24cm3): 15.47
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 4
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 0
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 0
7. Number of heavy atoms: 8
8. Surface charge: 0
9. Complexity: 46
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 1
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[16] Stability
2. Incompatible substances[17] Strong oxidants, strong acids, strong bases, halogens
3. Polymerization hazard[18] No polymerization
Storage method
Storage Precautions[19] Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. They should be stored separately from oxidants, acids, and halogens, and avoid mixed storage. 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
Purpose
1. Used as standard material for chromatographic analysis and in organic synthesis. [20]
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