Structural formula
Business number | 02Q6 |
---|---|
Molecular formula | C10H14 |
Molecular weight | 134.22 |
label |
Butylbenzene, n-butylbenzene, n-butylbenzene, 1-phenylbutane, 1-phenylbutane, n-Butylbenzene, Butylbenzene, 1-Phenylbutane, 1-Butylbenzene, Phenylbutane, For pesticide synthesis, Hydrocarbon solvents |
Numbering system
CAS number:104-51-8
MDL number:MFCD00009463
EINECS number:203-209-7
RTECS number:CY9070000
BRN number:1903395
PubChem number:24851730
Physical property data
1. Properties: colorless transparent liquid[1]
2. Melting point (℃): -87.9[2]
3. Boiling point (℃): 183.3[3]
4. Relative density (water=1): 0.86[4]
5. Relative vapor density (air=1): 4.6[5]
6. Saturated vapor pressure (kPa): 0.14 (25℃) [6]
7. Heat of combustion (kJ/mol): -5872.5[7]
8. Critical temperature (℃): 446.85[8]
9. Critical pressure (MPa): 3.65[9]
10. Octanol/water partition coefficient: 4.38[10]
11. Flash point (℃): 59.4 (CC); 71 (OC) [11] sup>
12. Ignition temperature (℃): 410[12]
13. Explosion upper limit (%): 5.8[13 ]
14. Lower explosion limit (%): 0.8[14]
15. Solubility: insoluble in water, soluble in ethanol and most organic solvents. [15]
16. Refractive index (20ºC): 1.48979
17. Refractive index (25ºC): 1.48742
18 . Viscosity (mPa·s, 20ºC): 1.032
19. Viscosity (mPa·s, 25ºC): 0.957
20. Heat of evaporation (KJ/mol, 25ºC): – 51.087
21. Heat of evaporation (KJ/mol, b.p.): -39.27
22. Heat of fusion (KJ/mol): -11.229 (stable phase)
23. Heat of fusion (KJ/mol): -11.267 (quasi-stable phase)
24. Heat of formation (KJ/mol, 25ºC): 63.97
25. Specific heat capacity ( KJ/(kg·K), 27ºC): 1.82
26. Solubility (%, water, 25ºC): 0.50
27. Vapor pressure (kPa, 25ºC): 0.15
28. Vapor pressure (kPa, 85.21ºC): 4.00
29. Vapor pressure (kPa, 115.286ºC): 13.33
30. Volume expansion coefficient ( K-1,0~30ºC): 0.00053
31. Critical density (g·cm-3): 0.2730
32. Critical volume (cm3·mol-1): 497
33. Critical compression factor: 0.262
34. Eccentricity factor: 0.392
35. Solubility parameter (J·cm-3)0.5: 17.448
36 .van der Waals area (cm2·mol-1): 1.147×1010
37.van derWaals volume (cm3·mol-1): 90.200
38. Gas phase standard combustion heat (enthalpy) (kJ·mol– 1): -5922.87
39. Gas phase standard claims heat (enthalpy) (kJ·mol-1): -13.05
40 .Gas phase standard entropy (J·mol-1·K-1): 437.86
41. Gas phase standard free energy of formation (kJ·mol-1): 146.01
42. Gas phase standard hot melt (J·mol-1·K-1): 169.08
43. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -5872.75
44. Liquid phase standard claimed heat ( Enthalpy) (kJ·mol-1): -63.18
45. Liquid phase standard entropy (J·mol-1·K -1): 321.21
46. Liquid phase standard free energy of formation (kJ·mol-1): 130.67
47. Liquid Phase standard hot melt (J·mol-1·K-1): 243.34
Toxicological data
1. Acute toxicity[16] LD50: 2240mg/kg (rat oral); 1995mg/kg (mouse subcutaneous)
2. Irritation Sex No information yet
Ecological data
1. Ecotoxicity[17] EC50: 0.55mg/L (24h), 0.34mg/L (48h) (Daphnia)
2. Biodegradability No data yet
3. Non-biodegradability [18] In the air, When the hydroxyl radical concentration is 5.00×105 pieces/cm3, the degradation half-life is 1.8d (theoretical).
4. Bioaccumulation [19] BCF: 470 (theoretical)
5. Other harmful Effect[20] This substance may be harmful to the environment. Special attention should be paid to aquatic life and birds. Bioaccumulates in mammals.
Molecular structure data
1. Molar refractive index: 45.06
2. Molar volume (cm3/mol): 155.2
3. Isotonic specific volume (90.2K ): 363.4
4. Surface tension (dyne/cm): 30.0
5. Dielectric constant: 2.32
6. Dipole moment (10-24cm3):
7. Polarizability: 17.86
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: 3
5. Number of tautomers: none
6. Topological molecule polar surface area 0
7. Number of heavy atoms: 10
8. Surface charge: 0
9. Complexity: 70.1
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[21] Stable
2. Incompatible substances[22] Strong oxidants, acids, halogens, etc.
3. Polymerization hazard[23] No polymerization
Storage method
Storage Precautions[24] Stored in a cool, ventilated warehouse. The storage temperature should not exceed 37°C. Keep away from fire and heat sources. 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
It is obtained by hydrogenation of phenylbutanone or by the reaction of bromobenzene and 1-bromobutane.
Purpose
1. Used in the preparation of pesticides.
2. Used as solvent and organic synthesis. [25]