n-dodecylbenzene Is dodecylbenzene

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:123-01-3

MDL number:MFCD00008974

EINECS number:204-591-8

RTECS number:CZ9540000

BRN number:1909107

PubChem number:24867701

Physical property data

1. Properties: colorless transparent liquid with slight purple fluorescence.

2. Boiling point (ºC, 101.3kPa): 331

3. Melting point (ºC): -7

4. Relative density (g/mL, 20/4ºC): 0.8551

5. Refractive index (20ºC): 1.4824

6. Kinematic viscosity (m²/s, 20ºC): 6.39 ×10^-6

7. Flash point (ºC): 141

8. Heat of combustion (KJ/mol): 10538.9

9. Specific heat capacity (KJ/(kg·K), 27ºC, gas, constant pressure): 1.461

10. Vapor pressure (kPa, 172~174ºC): 0.8

11. Solubility: Insoluble in water, but able to dissolve petroleum hydrocarbons well.

Toxicological data

1. Acute toxicity: Rat oral LD: >10mL/kg2, low toxicity. Direct inhalation of commercial reagents can cause chemical hepatitis, pulmonary hemorrhage and death. Repeated skin contact may cause dryness, degreasing and dermatitis. Repeated exposure to high-concentration vapor can irritate the eyes, nose, throat, mucous membranes, and central nervous system.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 82.13

2. Molar volume (cm³/mol): 287.3

3. Isotonic specific volume (90.2K ): 681.7

4. Surface tension (dyne/cm): 31.6

5. Polarizability (10^-24cm³): 32.55

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: 11

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 155

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. Not easy to catch fire. Easily reacts with fuming sulfuric acid or SO3 to form dodecyl benzene sulfonic acid.
It is a mixture of C10~C14, colorless liquid, insoluble in water, soluble in ethanol and ether.

2.Aromatic hydrocarbons are generally more toxic, among which benzene has the strongest effect on the central nervous system and blood. When it has an alkyl side chain, it is more irritating and anesthetic to mucous membranes. However, in vivo, since the side chain is first oxidized to alcohol and then to carboxylic acid, it does not damage the hematopoietic function. During the production process, attention should be paid to protection, and operators should wear protective equipment.
　

Storage method

Stored sealed and protected from light

Packed in tankers or iron barrels, and stored and transported in accordance with regulations for toxic and flammable products.

Synthesis method

Contains impurities such as dialkylbenzene, alkylindene, alkyltetralin, etc. During refining, it is dehydrated through molecular sieves and then distilled using a packed tower equipped with a glass single ring.

Purpose

Sodium dodecylbenzene sulfonate is the main raw material for household synthetic detergents. Its chloromethylated derivatives are used as cationic fungicides.