Phthalate

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:88-99-3

MDL number:MFCD00002467

EINECS number:201-873-2

RTECS number:TH9625000

BRN number:608199

PubChem number:24845783

Physical property data

1. Properties: colorless crystals or crystalline powder.

2. Density (g/mL, 25/4℃): 1.451

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

4. Melting point (ºC): 227

5. Crystalline phase standard combustion heat (enthalpy) (kJ·mol^-1): -3223.6

6. Crystal phase standard claimed heat (enthalpy) (kJ·mol^-1): -782.0

7. Crystal phase standard entropy (J·mol ^-1·K^-1): 207.9

8. Crystal phase standard formation free energy (kJ·mol^-1): -592.3

9. Autoignition point or ignition temperature (ºC): Not determined

10. Vapor pressure (kPa, 25ºC): Not determined

11 . Saturated vapor pressure (kPa, 60ºC): Undetermined

12. Heat of combustion (KJ/mol): Undetermined

13. Critical temperature (ºC): Undetermined

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14. Critical pressure (KPa): Undetermined

15. Log value of oil-water (octanol/water) partition coefficient: Undetermined

16. Explosion upper limit (%, V/V): Undetermined

17. Lower explosion limit (%, V/V): Undetermined

18. Solubility: Soluble in methanol and ethanol, slightly Soluble in water and ether, insoluble in chloroform, benzene and petroleum ether.

19. Boiling point (ºC): 230 (dec.)

20. Flash point (ºC): 168

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 40.11

2. Molar volume (cm³/mol): 114.4

3. Isotonic specific volume (90.2K): 331.5

4. Surface tension (dyne/cm): 70.3

5. Polarizability (10-24cm3): 15.90

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 74.6

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 177

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. Decomposes into water and phthalic anhydride at 213ºC.

2. Exist in burley tobacco leaves, oriental tobacco leaves and smoke.

Storage method

This product should be kept sealed.

Synthesis method

1. Prepared by hydrolysis of phthalic anhydride.

2.Add phthalic anhydride to 60℃ water, add ammonia water while stirring until the pH value is 8, decolorize and filter, use After acidification with hydrochloric acid, the resulting crystals are washed with water and become the finished product. Process reaction formula:

3. Tobacco: BU, 26.

Purpose

1. Prepare a standard solution and use it as a base method standard. Determination of cobalt, copper, germanium, mercury, nickel, potassium, strontium and zinc. Determination of cobalt, iodate and lead, etc. Organic Synthesis.

2.Used as analytical reagents, such as masking agents, buffer solutions, and standard materials for chromatographic analysis.

3. Used in the manufacture of fuels, resins, drugs, plasticizers, etc.