Structural formula
| Business number | 02ZF |
|---|---|
| Molecular formula | C5H12 |
| Molecular weight | 72.15 |
| label |
pentane oil, n-pentane, Alkane C5, n-Pentane, foaming agent, linear compound |
Numbering system
CAS number:109-66-0
MDL number:MFCD00009498
EINECS number:203-692-4
RTECS number:RZ9450000
BRN number:969132
PubChem number:24854184
Physical property data
1. Properties: colorless liquid with a faint mint aroma. [1]
2. Melting point (℃): -129.8[2]
3. Boiling point (℃): 36.1[3]
4. Relative density (water = 1): 0.63[4]
5. Relative vapor Density (air=1): 2.48[5]
6. Saturated vapor pressure (kPa): 53.32 (18.5℃)[6]
7. Heat of combustion (kJ/mol): -3245[7]
8. Critical temperature (℃): 196.6[8]
9. Critical pressure (MPa): 3.37[9]
10. Octanol/water partition coefficient: 3.39 [10]
11. Flash point (℃): -48 (TOC) [11]
12. Ignition temperature ( ℃): 260[12]
13. Explosion upper limit (%): 7.8[13]
14. Explosion Lower limit (%): 1.5[14]
15. Solubility: Slightly soluble in water, soluble in most organic solvents such as ethanol, ether, acetone, benzene, and chloroform. [15]
16. Volume expansion coefficient: 0.001569
17. Viscosity (20℃, liquid)/mPa·s: 0.29
18. Aniline point/ºC: 70.7
19. Critical density (g·cm-3): 0.232
20. Critical volume ( cm3·mol-1): 311
21. Critical compression factor: 0.268
22. Eccentricity factor: 0.249
23. Lennard-Jones parameter (A): 5.7634
24. Lennard-Jones parameter (K): 344.70
25. Solubility parameter (J ·cm-3)0.5: 14.439
26. van der Waals area (cm2·mol -1): 8.290×109
27. van der Waals volume (cm3·mol-1): 58.030
28. Gas phase standard combustion heat (enthalpy) (kJ·mol-1): -3535.73
29. Gas phase standard Claimed heat (enthalpy) (kJ·mol-1): -146.82
30. Gas phase standard entropy (J·mol-1·K-1): 349.56
31. Gas phase standard free energy of formation (kJ·mol-1): -8.6
32 .Gas phase standard hot melt (J·mol-1·K-1): 120.04
33. Liquid phase standard combustion heat (enthalpy) ( kJ·mol-1): -3509.00
34. Liquid phase standard claims heat (enthalpy) (kJ·mol-1): -173.55
35. Liquid phase standard entropy (J·mol-1·K-1): 263.47
36. Liquid Phase standard formation free energy (kJ·mol-1): -10.00
37. Liquid phase standard hot melt (J·mol-1· K-1)：167.33
Toxicological data
1. Acute toxicity[16]
LD50: >2000mg/kg (rat oral); 446mg/kg (mouse intravenous)
LC50: 364g/m3 (rat inhalation, 4h)
2. Irritation No information available
3. Subacute and chronic toxicity[17] Animal inhalation 25.2, 116, 332, 800mg/m3, 117d, No toxic reactions were seen.
Ecological data
1. Ecotoxicity[18] LC50: 100mg/L (96h) (fish)
2. Biodegradation Performance [19] MITI-I test, initial concentration 100ppm, sludge concentration 30ppm, 96% degradation after 4 weeks.
3. Non-biodegradability[20] In the air, when the hydroxyl radical concentration is 5.00×105 pcs/cm3, the degradation half-life is 4d (theoretical).
4. Bioconcentration[21] BCF: 80 (theoretical)
Molecular structure data
1. Molar refractive index: 25.21
2. Molar volume (cm3/mol): 111.0
3. Isotonic specific volume (90.2K ): 231.0
4. Surface tension (dyne/cm): 18.7
5. Polarizability (10-24cm3): 9.99
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: 2
5. Number of tautomers: none
6. Topological molecule polar surface area 0
7. Number of heavy atoms: 5
8. Surface charge: 0
9. Complexity: 7.5
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. Pentane is an aliphatic saturated hydrocarbon with stable chemical properties and does not interact with acids and alkali at normal temperatures and pressures. Pyrolysis occurs at high temperatures above 600°C or in the presence of appropriate catalysts, producing mixtures such as propylene, butylene, isobutylene, butane and isopropane. Isomerization occurs using aluminum trichloride as a catalyst to produce 2-methylbutane.
2. Stability[22] Stable
3. Incompatible substances[23] Strong oxidants, strong acids, strong bases, halogens
4. Polymerization hazards[24] No polymerization
Storage method
Storage Precautions[25] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29°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
1. Pentane can be obtained from the catalytic cracking and thermal decomposition of natural gas or petroleum. Due to different degrees of refining, they often contain isomers of C5 hydrocarbons, hydrocarbons with similar boiling points such as methylcyclopentane, as well as impurities such as unsaturated compounds, moisture, and sulfur-containing compounds. During refining, unsaturated compounds are removed by washing with sulfuric acid, and dehydration can be performed with dehydrating agents such as calcium chloride, anhydrous sodium sulfate, phosphorus pentoxide or metallic sodium, and then distilled. Molecular sieves can also be used for dehydration.
2. It is produced by hydrogenation of maleic anhydride or hydrogenation of furan in the presence of nickel catalyst.
3. Use extracted C5 as raw material, hydrogenation and distillation separation to obtain n-pentane. Alternatively, natural gas condensate can be used as raw material and n-pentane can be obtained through distillation and separation. N-pentane can also be obtained from n-pentanol as raw material through dehydration, hydrogenation and distillation.
4. Use industrial product n-pentane as raw material, first wash with concentrated sulfuric acid until the acid layer is colorless, and then wash with 0.02mol/L potassium permanganate 10% sulfuric acid solution until the olefin content is acceptable. Then wash with 0.02 mol/L potassium permanganate, 10% sodium hydroxide aqueous solution and water in sequence, then dry with anhydrous calcium chloride, filter and distill, collect the middle fraction, which is the pure product.
5. It is produced by the rehydrogenation of 2-pentanol and 3-pentanol. It can also be produced by Grignard reaction from 2-bromopentane.
Purpose
1. It is used as a low-boiling point solvent and foaming agent in the plastic industry. It is also used together with 2-methylbutane as automobile and aircraft fuel, to manufacture artificial ice, anesthetics, and to synthesize amyl alcohol, isopentane, etc.
2. Gas chromatography analysis standards. Used as anesthetics, solvents, in the manufacture of cryogenic thermometers and in the manufacture of artificial ice, amyl alcohol, isopentane, etc.
3. Used to prepare standard gas, calibration gas and as molecular sieve desorbent.
4. Used as solvent, gas chromatography reference liquid and anesthetic. Also used in organic synthesis and manufacturing low-temperature thermometers.
5. Used as a solvent to make artificial ice, anesthetics, and synthesize amyl alcohol, isopentane, etc. [26]
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