ChemSpider 2D Image | 3,6-Dihydroxy-5-oxo-1,3,6-cycloheptatriene-1-carboxylate | C8H5O5

3,6-Dihydroxy-5-oxo-1,3,6-cycloheptatriene-1-carboxylate

  • Molecular FormulaC8H5O5
  • Average mass181.123 Da
  • Monoisotopic mass181.014252 Da
  • ChemSpider ID31150405

  • Charge - Charge

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3,6-Cycloheptatriene-1-carboxylic acid, 3,6-dihydroxy-5-oxo-, ion(1-) [ACD/Index Name]
3,6-Dihydroxy-5-oxo-1,3,6-cycloheptatrien-1-carboxylat [German] [ACD/IUPAC Name]
3,6-Dihydroxy-5-oxo-1,3,6-cycloheptatriene-1-carboxylate [ACD/IUPAC Name]
3,6-Dihydroxy-5-oxo-1,3,6-cycloheptatriène-1-carboxylate [French] [ACD/IUPAC Name]
3,6-dihydroxy-5-oxocyclohepta-1,3,6-triene-1-carboxylate
Stipitatate
stipitatate(1-)
  • Miscellaneous

    • Chemical Class:

      A hydroxy monocarboxylic acid anion that is the conjugate base of stipitatic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:77842

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 277.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 59.9±6.0 kJ/mol
Flash Point: 135.8±23.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -4.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 98 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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