Di-tert-butyl peroxide Di-tert-butyl peroxide

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:110-05-4

MDL number:MFCD00008803

EINECS number:203-733-6

RTECS number:ER2450000

BRN number:1735581

PubChem number:24850244

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.7940

3. Relative vapor density (g/mL, air=1): 5.03

4. Melting point (ºC): -40

5. Boiling point (ºC, normal pressure): 110

6. Boiling point (ºC, 38kPa): 80

7. Refractive index: 1.2890

8. Flash point (ºC): 18

9. Refractive index at room temperature (n²⁰): 1.3872

10. Refractive index at room temperature (n²⁵): 1.3838

11. Vapor pressure (mmHg, 20ºC): 40

12. Saturated vapor pressure (kPa, 20ºC): 2.59

13. Solubility parameter (J·cm^-3)^0.5: 14.182

14. van der Waals area (cm²·mol^-1): 1.392×10¹⁰

15. van der Waals volume (cm³·mol^-1): 96.080

16. Gas phase standard heat of combustion (enthalpy) (kJ·mol ^-1): -5371.4

17. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -349.1

18. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -5339.6

19. Solubility: Can be mixed with benzene, petroleum ether and other organic Solvent miscible, insoluble in water.

20. Theoretical active oxygen: 10.94% 21. Half-life: 218h (100℃), 34h (115℃), 0.15h (130℃) 22. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -380.923. Liquid phase standard hot melt (J·mol^-1·K^-1): 296.7

Toxicological data

This product has low toxicity and can irritate eyes, skin and respiratory tract.

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 42.53

2. Molar volume (cm³/mol): 173.4

3. Isotonic specific volume (90.2K): 379.9

4. Surface tension (dyne/cm): 23.0

5. Polarizability (10^-24cm³): 16.86

Structural formula:

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 18.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 80.8

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

It has strong oxidizing properties, is flammable, is relatively stable at room temperature, and is not sensitive to impact. No contact with strong reducing agents and strong alkali. This product will explode if it comes in contact with reducing agents or is impacted.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The storage temperature should not exceed 30℃. Keep container tightly sealed. They should be stored separately from reducing agents and alkalis, and avoid mixed storage. 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. Vibration, impact and friction are prohibited.

Synthesis method

1. Add 222g of tert-butyl alcohol and 140g of 70% sulfuric acid to the enamel reaction kettle, stir, mix and cool to 2~-8°C. Under vigorous stirring, add 126g of 27% hydrogen peroxide and 400g of concentrated sulfuric acid dropwise within 90 minutes, and continue stirring for 3 hours after completion. Leave to separate the oil layer, wash with 60 ml of water, then wash with 30% sodium hydroxide solution to remove tert-butyl hydroperoxide, and finally wash with water. Add magnesium sulfate, dry and filter to obtain the finished product.

2. Preparation method:

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In a reaction bottle equipped with a stirrer, thermometer, and dropping funnel, add 222g (3.0mol) of tert-butyl alcohol (2) and 140g of 70% sulfuric acid, and cool to -2~-8°C while stirring. . Slowly add 126g (1.0mol) of 27% hydrogen peroxide and 400g concentrated sulfuric acid (4.0mol) dropwise, until about 1.5g is added. After the addition was completed, the reaction was stirred for 3 hours. Separate the oil layer, wash it with water, and then use 30% sodium hydroxide solution to wash away tert-butyl hydroperoxide, then wash it with water, dry it with anhydrous magnesium sulfate, and filter it to obtain di-tert-butyl peroxide ^① (1). Note: ①The theoretical active oxygen content is 10.94%. May explode on contact with reducing agent or on impact. Pay attention to safety when preparing and using. ^[1]

Purpose

Used as synthetic resin initiator, photopolymerization sensitizer, rubber vulcanizing agent, diesel ignition accelerator, and also used in organic synthesis. This product is used as an initiator for polymerization. Also used as cross-linking agent for unsaturated polyester and silicone rubber. It can also be used as an additive for diesel and an anti-coagulant for transformer oil.