Acetylenedicarboxylic acid CAS142-45-0

Details:

Density 1.7± 0.1g /cm3
Boiling point 362.4±25.0 °C at 760 mmHg
Melting point 180-187 °C (dec.)(lit.)
Molecular formula C4H2O4
Molecular weight 114.056
Flash point 187.2±19.7 °C
Accurate mass 113.995308
PSA 74.60000
LogP 0.34
Appearance Properties Cream to beige crystalline powder
Vapor pressure 0.0±1.7 mmHg at 25°C
Refractive index of 1.560
Storage conditions 2-8°C
Water soluble soluble
Molecular structure
1. Molar refractive index: 21.71

2, molar volume (cm3/mol) : 67.1

3. Isotropic specific volume (90.2K) : 213.0

4. Surface tension (dyne/cm) : 101.4

5. Polarization (10-24cm3) : 8.60

Computational chemistry
1. Reference value for calculating hydrophobic parameters (XlogP) :0.1

2. Number of hydrogen bond donors :2

3. Number of hydrogen bond receptors :4

4. Number of rotatable bonds :0

5. Number of tautomers: None

6. Topological molecular polar surface area 74.6

7. Number of heavy atoms :8

8. Surface charge :0

9. Complexity :161

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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