O-diethylbenzene

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:135-01-3

MDL number:MFCD00009258

EINECS number:205-170-1

RTECS number:CZ5640000

BRN number:1904392

PubChem number:24859244

Physical property data

1. Properties: colorless liquid ^[1]

2. Melting point (℃): -31.2^[2]

3. Boiling point (℃): 184^[3]

4. Relative density (water=1): 0.88^{[ 4]}

5. Relative vapor density (air=1): 4.6^[5]

6. Saturated vapor pressure (kPa) : 1.33 (62.8℃)^[6]

7. Critical temperature (℃): 394.8^[7]

8 .Critical pressure (MPa): 2.88^[8]

9. Octanol/water partition coefficient: 3.72^[9]

10. Flash point (℃): 57 (CC) ^[10]

11. Ignition temperature (℃): 430^[11]

12. Solubility: Insoluble in water, soluble in most organic solvents such as ethanol, benzene, ether, acetone and so on. ^[12]

13. Flash point (ºC): 395

14. Heat of evaporation (KJ/mol, 25ºC): 52.80

15. Heat of fusion (KJ/mol): 16.79

16. Heat of formation (KJ/mol, 298K, gas): 18.97

17. Specific heat capacity (KJ/(kg ·K), 298K, constant pressure): 1.36

18. Relative density (20℃, 4℃): 0.8800

19. Refractive index at room temperature (n²⁵): 1.5011

20. Liquid phase standard hot melt (J·mol^-1·K^-1): 246.6

21. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -5867.43

22. Liquid phase standard claimed heat (enthalpy) (kJ ·mol^-1): -68.49

23. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -5918.31

24. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -17.61

Toxicological data

1. Acute toxicity^[13] LD50: 100mg/kg (rat oral)

2. Irritation No data available

3. Subacute and chronic toxicity^[14] Rats, guinea pigs, rabbits and monkeys inhaled 2.61~9.5g/m³ for 7 hours a day for a total of 103~138 days. Mild pathological changes were found in the liver, kidneys and testicles.

Ecological data

1. Ecotoxicity^[15] IC50: 20mg/L (72h) (algae)

2. Biodegradability No information available

3.��Biodegradability^[16] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³, the degradation half-life is 2d (theoretical).

4. Bioconcentration^[17] BCF: 150 (theory)

5. Other harmful effects^[18] This substance is harmful to the environment, and special attention should be paid to aquatic biological systems. Bioaccumulation occurs especially in fish. But once out of the polluted water body, the pollutants in the fish are discharged relatively quickly.

Molecular structure data

1. Molar refractive index: 45.35

2. Molar volume (cm³/mol): 155.0

3. Isotonic specific volume (90.2K ): 360.4

4. Surface tension (3.0 dyne/cm): 29.1

5. Polarizability (0.5 10^-24cm ³): 17.97

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: 10

8. Surface charge: 0

9. Complexity: 74

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^[19] Stable

2. Incompatible substances ^[20] Strong oxidants, acids, halogens, etc.

3. Polymerization hazards^[21] No aggregation

Storage method

Storage Precautions^[22] Store in a cool, ventilated warehouse. The storage temperature should not exceed 37℃. 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

None

Purpose

1. Used as solvent and organic synthesis intermediate. ^[23]