Butylbenzene Butylbenzene

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

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]