ChemSpider 2D Image | [(6S)-6-Hydroxy-3-oxo-1,4-cyclohexadien-1-yl]acetic acid | C8H8O4

[(6S)-6-Hydroxy-3-oxo-1,4-cyclohexadien-1-yl]acetic acid

  • Molecular FormulaC8H8O4
  • Average mass168.147 Da
  • Monoisotopic mass168.042252 Da
  • ChemSpider ID35033831

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(6S)-6-Hydroxy-3-oxo-1,4-cyclohexadien-1-yl]acetic acid [ACD/IUPAC Name]
[(6S)-6-Hydroxy-3-oxo-1,4-cyclohexadien-1-yl]essigsäure [German] [ACD/IUPAC Name]
1,4-Cyclohexadiene-1-acetic acid, 6-hydroxy-3-oxo-, (6S)- [ACD/Index Name]
2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)ethanoic acid
Acide [(6S)-6-hydroxy-3-oxo-1,4-cyclohexadién-1-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 436.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±6.0 kJ/mol
Flash Point: 231.7±25.2 °C
Index of Refraction: 1.592
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.75
ACD/LogD (pH 5.5): -1.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): -3.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 67.6±3.0 dyne/cm
Molar Volume: 116.7±3.0 cm3

Click to predict properties on the Chemicalize site


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