Benzyl benzoate physicochemical properties
Density 1.0±0.1 g/cm3
Boiling point 211.7±8.0 °C at 760 mmHg
Melting point -34 °C
Molecular formula C9H10O2
Molecular weight 150.174
Flash point 84.4±0.0 °C
Exact mass 150.068085
PSA 26.30000
LogP 2.73
Appearance traits Transparent colorless to pale yellow liquid
Vapor density 5.17 (vs air)
Vapor pressure 0.2±0.4 mmHg at 25°C
Refractive index 1.505
Storage conditions
Pay attention to the source of ignition and store in a cool, ventilated place. It can be stored in iron, mild steel or aluminum containers, but it is not suitable to use copper containers.
Stability
1. Chemical properties: The chemical properties of ethyl benzoate are relatively stable, and hydrolysis occurs in the presence of caustic alkali to form benzoic acid and ethanol. It was heated to 305 ° C in the sealed tube and partially decomposed. Decomposes under electric spark to produce acetylene, hydrogen, carbon monoxide, carbon dioxide and a small amount of methane. Heating to 400 ° C in the presence of cerium oxide produces benzoic acid and ethylene. Ethyl benzoate and sodium ethoxide are relatively stable when heated to 120 °C. However, it decomposed into sodium benzoate and diethyl ether at 160 °C. Ethyl benzoate is reacted with chlorine at 200 ° C to give benzoyl chloride and a small amount of acetyl chloride. Heating with bromine to 170 to 270 ° C produces benzoic acid and vinyl bromide. It reacts with phosphorus pentachloride at 140 ° C to form ethyl chloride and benzoyl chloride.
2. When ethyl benzoate and nitric acid are nitrated at room temperature, ethyl 3-nitrobenzoate and ethyl 2- or 4-nitrobenzoate are formed in a ratio of 2:1. Ethyl benzoate is reacted with lithium aluminum hydride in an ether solution to form benzyl alcohol. When heated to about 500 ° C with ammonia in the presence of alumina or cerium oxide, benzonitrile and ethylene are formed. The reaction with ammonia at 200 ° C produces benzamide. Ethyl benzoate can form crystalline complexes with various metal salts and tin chloride, aluminum trichloride, titanium chloride, magnesium iodide, antimony pentachloride, etc. Most of these crystalline complexes are unstable. It is easy to decompose in the air.
3. Present in flue-cured tobacco leaves.
4. Naturally found in peach, pineapple and black tea.
Water solubility INSOLUBLE
Molecular Structure
1, molar refractive index: 42.65
2, molar volume (cm3 / mol): 143.8
3, isotonic capacity (90.2K): 351.9
4, surface tension (dyne / cm): 35.8
5. Polarization rate (10-24cm3): 16.91
Computing chemistry
1. Hydrophobic parameter calculation reference value (XlogP): none
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 molecular polarity surface area 26.3
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 126
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: colorless transparent liquid, with ylang-ylang-like floral and fruity aroma, the aroma is milder than methyl benzoate.
2. Boiling point (oC): 211~214, 87oC (1.3kpa)
3. Melting point (oC): -34
4. Relative density (d204): 1.05 (20 ° C)
5. Relative density: 1.0458 (25 ° C)
6. Refractive index (20 ° C): 1.5006
7. Refractive index (15 ° C): 1.5205
8. Flash point (oC, closed): 95.5
9. Flash point (oC, opening): 84
10. Randian (oC): 644
11. Heat of evaporation (KJ/mol): 40.49
12. Heat of combustion (KJ/mol): 4602.6
13. Specific heat capacity (KJ/(kg·K), 15~30oC, constant pressure): 1.61
14. Conductivity (S/m, 19oC): <2×10-10
15. Thermal conductivity (W / (m · K), 32oC): 0.16
16. Lower explosion limit (%, V / V): 1
17. Body expansion coefficient (K-1): 0.00089
18. Solubility: slightly soluble in water, soluble in ethanol and ether.
19. Liquid standard hot melt (J·mol-1·K-1): 245.0
China (Mainland)
