Structural formula
| Business number | 033Z |
|---|---|
| Molecular formula | C8H18 |
| Molecular weight | 114.23 |
| label |
1-octane, 1-octane, Standards and samples, Chromatography reagents |
Numbering system
CAS number:111-65-9
MDL number:MFCD00009556
EINECS number:203-892-1
RTECS number:RG8400000
BRN number:1696875
PubChem number:24857891
Physical property data
1. Properties: colorless and transparent liquid[1]
2. Melting point (℃): -56.8[2]
3. Boiling point (℃): 125.6[3]
4. Relative density (water=1): 0.70[4]
5. Relative vapor density (air=1): 3.94[5]
6. Saturated vapor pressure (kPa): 1.33 (20℃) [6]
7. Heat of combustion (kJ/mol): -5445.3[7]
8. Critical temperature (℃): 296[8]
9. Critical pressure (MPa): 2.49[9]
10. Octanol/water partition coefficient: 4.00~5.18[10]
11. Flash point (℃): 13 (CC); 22 (OC)[11]
12. Ignition temperature (℃): 206[12]
13. Explosion upper limit (%): 6.5 [13]
14. Lower explosion limit (%): 1.0[14]
15. Solubility: insoluble in water, soluble in water Compatible with most organic solvents such as ethanol, ether, benzene, and acetone. [15]
16. Viscosity (20ºC, mPa·s): 0.5466
17. Viscosity (25ºC, mPa·s): 0.5151
18. Heat of evaporation (25℃, kJ/mol): 41.512
19. Heat of evaporation (b.p., kJ/mol): 34.390
20. Heat of evaporation (25℃, kJ/mol): 41.512
21. Heat of evaporation (b.p., kJ/mol): 34.390
22. Heat of fusion (kJ/mol): 20.754
23. Heat of formation (liquid, kJ·mol): -250.12
24. Heat of formation (gas, kJ·mol): -208.59
25. Combustion Total calorific value (kJ/mol): 5474.36
26. Minimum caloric value of combustion (kJ/mol): 2077.96
27. Specific heat capacity (ideal liquid, 25ºC, constant pressure)/ [kJ/(kg·K)]: 1.65
28. Specific heat capacity (liquid, 25℃, 101.3 kPa)/[kJ/(kg·K)]: 2.23
29 .Thermal conductivity (20℃)/[Mw/(m·K)]: 131.047
30. Thermal conductivity (30℃)/[Mw/(m·K)]: 128.250
p>
31. Volume expansion coefficient (15.6℃)/K-1: 11.16×10–4
32. Aniline point (ºC): 70.6
33. Critical density (g·cm-3): 0.232
34. Critical volume (cm3·mol-1): 492
35. Critical compression factor: 0.259
36. Eccentricity factor: 0.369
37. Lennard-Jones parameter (A): 7.3491
38. Lennard-Jones parameter (K): 314.25
39. Solubility parameter (J·cm– 3)0.5: 15.360
40.van der Waals area (cm2·mol-1 ): 1.234×1010
41. van der Waals volume (cm3·mol-1): 88.720
42. Gas phase standard combustion heat (enthalpy) (kJ·mol-1): -5512.0
43. Gas phase standard claimed heat (enthalpy) ( kJ·mol-1): -208.5
44. Gas phase standard entropy (J·mol-1·K-1 ): 467.35
45. Gas phase standard formation free energy (kJ·mol-1): 16.6
46. Gas phase standard hot melt (J·mol -1·K-1): 187.78
47. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -5470.50
48. The liquid phase standard claims heat (enthalpy) (kJ·mol-1): -250.04
49. Liquid phase standard entropy (J·mol-1·K-1): 361.12
50. Liquid phase standard free energy of formation (kJ·mol -1): 6.32
51. Liquid phase standard hot melt (J·mol-1·K-1 ): 255.68
Toxicological data
1. Acute toxicity[16] LC50: 118g/m3 (rat inhalation, 4h)
2. Irritation No data available
3. Subacute and chronic toxicity[17] The exposure concentration is per Several grams per cubic meter, continuous exposure for 4 months, caused reversible hypothyroidism and adrenal cortical function in rats.
Ecological data
1. Ecotoxicity[18]
LC50: 100mg/L (96h) (fish)
EC50 : 0.38mg/L (48h) (Daphnia)
2. Biodegradability No data yet
3. Non-biodegradability [19] In the air, when the concentration of hydroxyl radicals is 5.00×105 units/cm3, the degradation half-life is 44h (theory).
4. Bioconcentration[20] BCF: 1900 (theoretical)
Molecular structure data
1. Molar refractive index: 39.11
2. Molar volume (cm3/mol): 160.5
3. Isotonic specific volume (90.2K ): 350.4
4. Surface tension (dyne/cm): 22.6
5. Polarizability (10-24cm3): 15.50
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: 5
5. Number of tautomers: none
6. Topological molecule polar surface area 0
7. Number of heavy atoms: 8
8. Surface charge: 0
9. Complexity: 25
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. Decomposition and isomerization occurs under the catalysis of aluminum trichloride and hydrogen chloride to generate isobutane, isopentane and olefins.
2. Stability[21] Stable
3. Incompatible substances[22] Strong oxidants, strong acids, strong bases, halogens
4. Polymerization hazards[23] No polymerization
Storage method
Storage Precautions[24] 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 release equipment and suitable containment materials.
Synthesis method
1. Preparation method:
In a reaction bottle equipped with a stirrer, reflux condenser, and ventilation tube (extending into the bottom of the bottle), add 100g (1.53mol) zinc-amalgam, 250mL concentrated hydrochloric acid, and 50mL water, and add 40g (0.35mol) under stirring. Octanone-2(2), slowly add hydrogen chloride gas. If the reaction is too violent, the flow of hydrogen chloride gas can be suspended. After 2-3 hours, most of the zinc-amalgam reaction is completed, stop passing the hydrogen chloride, and leave it overnight. Remove the stirrer, etc., replace it with a steam distillation device, and perform steam distillation until the distilled liquid is transparent. Separate the upper oil layer, wash it twice with distilled water, dry it with anhydrous sodium sulfate and then distill it. Collect the fraction at 124-126°C to obtain 26g of octane (1), with a yield of 58%. [26]
2. Preparation method:
Into a 1L reaction bottle equipped with a stirrer, thermometer, and reflux condenser, add 23g (1.0mol) of metal sodium (cut into small pieces) with the oxide layer removed ). Weigh 68.5g (53mL, 0.5mol) of butane bromide (2) dried with anhydrous sodium sulfate, first add 5mL from the top of the condenser, if the reaction does not proceed, heat appropriately until the reaction starts (turns blue) . While stirring slowly, add 5 mL of butane bromide. When the reaction is slow, add 5 mL of butyl bromide until the addition of butyl bromide is complete (about 1.5 h). After adding, leave it for 1 to 2 hours. Remove the condenser, use a dropping funnel to add 50 mL (95%) ethanol dropwise, complete the addition in about 30 minutes, and then add 50 mL distilled water dropwise within 15 minutes. Heat to reflux with stirring for 3 hours to decompose unreacted bromobutane. Add 500 mL of water and separate the upper crude octane (17-18 g). Wash with an equal volume of water, dry over anhydrous magnesium sulfate, fractionate, and collect the fractions at 123 to 126°C to obtain about 15 g of octane ① (1), with a yield of 52%. Note: ① Use Wurtz reaction to prepare alkanes, which often contain a small amount of unsaturated hydrocarbons. Add about 10% volume of concentrated sulfuric acid and move it fully until the acid layer is colorless or only very light yellow. Separate the acid layer and wash it with 10% saturated sodium carbonate, water, anhydrous magnesium sulfate or anhydrous sodium. Drying and then fractionating (or fractionating under reduced pressure) can obtain high-purity alkanes. [27]
Purpose
1. Mainly used as a component of solvent gasoline and industrial gasoline. Others are used as solvents for printing inks, diluents for paint solvents, solvents for butyl rubber, and solvents for organic reactions such as olefin polymerization.
2. Used as solvent and standard material for chromatographic analysis, and also used in organic synthesis. [25]
p>(1) is about 15g, and the yield is 52%. Note: ① Use Wurtz reaction to prepare alkanes, which often contain a small amount of unsaturated hydrocarbons. Add about 10% volume of concentrated sulfuric acid and move it fully until the acid layer is colorless or only very light yellow. Separate the acid layer and wash it with 10% saturated sodium carbonate, water, anhydrous magnesium sulfate or anhydrous sodium. Drying and then fractionating (or fractionating under reduced pressure) can obtain high-purity alkanes. [27]
Purpose
1. Mainly used as a component of solvent gasoline and industrial gasoline. Others are used as solvents for printing inks, diluents for paint solvents, solvents for butyl rubber, and solvents for organic reactions such as olefin polymerization.
2. Used as solvent and standard material for chromatographic analysis, and also used in organic synthesis. [25]
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