5-PHENYLCYCLOHEXANE-1,3-DIONE CAS493-72-1

Details:

Density 1.1± 0.1g /cm3
Boiling point 356.5±42.0 °C at 760 mmHg
Melting point 188 °C(lit.)
Molecular formula C12H12O2
Molecular weight 188.223
Flash point 133.8±24.9 °C
Accurate mass 188.083725
PSA 34.14000
LogP 0.98
Appearance properties grayish white to light yellow powder
Vapor pressure 0.0±0.8 mmHg at 25°C
Refractive index 1.553
Storage condition
Store sealed in a ventilated, dry environment

stability
Use and storage according to specifications, will not occur decomposition, avoid contact with oxides

Molecular structure
1. Molar refractive index: 52.37

2, molar volume (m3/mol) : 163.6

3. Isotonic volume (90.2K) : 422.8

4. Surface tension (dyne/cm) : 44.5

5. Polarization (10-24cm 3) : 20.76

Computational chemistry
1. Reference value for calculating hydrophobic parameters (XlogP) :1.4

2. Number of hydrogen bond donors :0

3. Number of hydrogen bond receptors :2

4. Number of rotatable bonds :1

5. Number of tautomers :5

6. Topological molecular polar surface area 34.1

7. Number of heavy atoms :14

8. Surface charge :0

9. Complexity :223

10. Number of isotope atoms :0

11. Determine the number of primary constitutive centers :0

12. Number of indeterminate atomic orthotropic centers :0

13. Determine the number of chemical bond constitutive centers :0

14. Number of uncertain bond constitutive centers :0

15. Number of covalent bond units :1

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