1,2-Butanediol CAS584-03-2

Details:

Density 1.0± 0.1g /cm3
Boiling point 190.3±8.0 °C at 760 mmHg
Melting point -50 °C
Molecular formula C4H10O2
Molecular weight 90.121
Flash point 93.3±0.0 °C
Accurate mass 90.068077
PSA 40.46000
LogP minus 0.81
Appearance character liquid; Colorless to Light yellow clear liquid
Vapor pressure 0.1±0.8 mmHg at 25°C
Refractive index 1.438
Storage condition
Warehouse ventilation low temperature dry storage

stability
Flammable liquid, flammable with heat or flame

Molecular structure
Molecular property data:

1. Molar refractive index: 23.60

2, molar volume (m3/mol) : 89.9

3. Isotropic specific volume (90.2K) : 222.1

4. Surface tension (dyne/cm) : 37.1

5. Polarization (10-24cm3) : 9.35

Computational chemistry
1. Reference value for calculating hydrophobic parameters (XlogP) :-0.2

2. Number of hydrogen bond donors :2

3. Number of hydrogen bond receptors :2

4. Number of rotatable bonds :2

5. Number of tautomers: None

6. Topological molecular polar surface area 40.5

7. Number of heavy atoms :6

8. Surface charge :0

9. Complexity :28.7

10. Number of isotope atoms :0

11. Determine the number of primary constitutive centers :0

12. Number of uncertain atomic orthotropic centers :1

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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