Benzoic acid physicochemical properties
Density 1.2±0.1 g/cm3
Boiling point 249.3±9.0 °C at 760 mmHg
Melting point 121-125 °C (lit.)
Molecular formula C7H6O2
Molecular weight 122.12
Flash point 121.1±0.0 °C
Exact quality 122.036781
PSA 37.30000
LogP 1.89
Appearance traits White crystal or powder
Steam density 4.21 (vs air)
Vapor pressure 0.0±0.5 mmHg at 25°C
Refractive index 1.564
Storage conditions This product should be stored in a sealed condition. Store in a cool, ventilated, dry warehouse. Keep away from fire, heat, water, moisture, and sun.
Stability
1. It is highly toxic to microorganisms, but its sodium salt is very low in toxicity. Oral LD50 of rats: 1700 mg/kg. Oral administration of 0.5g or less per day is not toxic to the body, and even no more than 4g is not harmful to health. It can be detoxified by binding to the glycine of the protein component in human and animal tissues to form hippuric acid.
2. This product has the smell of benzene or formaldehyde.
3. Exist in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves, and flue gas.
4. Naturally found in neroli oil, hyacinth oil, clove oil, fennel oil, vetiver, and benzoin resin.
5. Sublimate at 100oC and heat to 370oC to decompose into benzene and carbon dioxide.
Water solubility Slightly soluble. 0.34 g/100 mL
Molecular Structure
1, molar refractive index: 33.18
2, molar volume (cm3 / mol): 101.9
3, isotonic capacity (90.2K): 269.4
4, surface tension (dyne / cm): 48.7
5. Polarization rate (10-24cm3): 13.15
Computing chemistry
1. Hydrophobic parameter calculation reference value (XlogP): none
2. Number of hydrogen bond donors: 1
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 1
5. Number of tautomers: none
6. Topological molecular polarity surface area 37.3
7. Number of heavy atoms: 9
8. Surface charge: 0
9. Complexity: 104
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertainty of the number of atomic stereocenters: 0
13. Determine the number of chemical bond stereocenters: 0
14. Uncertain chemical bond number of stereocenters: 0
15. Number of covalent bond units: 1
More
1. Properties: white monoclinic or needle-like crystals. Light weight. Odorless or slightly odorous like benzoin or benzaldehyde. Can volatilize with water vapor. Sublimation begins at about 100 °C.
2. Relative density (25 ° C, 4 ° C): 1.0749130
3. Relative density (20 ° C, 4 ° C): 1.265915
4. Melting point (oC): 122.4
5. Boiling point (oC, atmospheric pressure): 249.4
6. Normal temperature refractive index (n25): 1.504132
7. Refractive index: 1.53974
8. Flash point (oC): 121-131
9. Solubility parameter (J·cm-3) 0.5: 22.432
10. van der Waals area (cm2·mol-1): 9.274×109
11. van der Waals volume (cm3·mol-1): 65.370
12. Gas phase standard combustion heat (焓) (kJ·mol-1): -3322.0
13. The gas phase standard claims heat (焓) (kJ·mol-1): -290.1
14. Gas standard entropy (J·mol-1·K-1): 369.10
15. Gas phase standard generation free energy (kJ·mol-1): -21.
16. Gas phase standard hot melt (J·mol-1·K-1): 103.47
17. Liquid standard combustion heat (焓) (kJ·mol-1): -1273.1
18. The liquid phase standard claims heat (焓) (kJ·mol-1): -193.3
19. Solubility: 1 g of product was dissolved in 2.3 ml of cold ethanol, 1.5 ml of boiling ethanol, 4.5 ml of chloroform, 3 ml of diethyl ether, 3 ml of acetone, 30 ml of carbon tetrachloride, 10 ml of benzene, 30 ml of carbon disulfide, and 23 ml of turpentine. Soluble in oil, slightly soluble in cold water, soluble in hot water, soluble in alcohol, ether and other organic solvents. Solubility in water increases with the presence of alkaline materials such as borax, trisodium phosphate. Slightly soluble in hexane.
20. Liquid standard entropy (J·mol-1·K-1): 226.4
21. Liquid standard generation free energy (kJ·mol-1): -377.6
22. Liquid standard hot melt (J·mol-1·K-1): 174.6
China (Mainland)
