ChemSpider 2D Image | (1S,2R,4R)-1,2,4-Cyclohexanetricarboxylic acid | C9H12O6

(1S,2R,4R)-1,2,4-Cyclohexanetricarboxylic acid

  • Molecular FormulaC9H12O6
  • Average mass216.188 Da
  • Monoisotopic mass216.063385 Da
  • ChemSpider ID32816158

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,4R)-1,2,4-Cyclohexanetricarboxylic acid [ACD/IUPAC Name]
(1S,2R,4R)-1,2,4-Cyclohexantricarbonsäure [German] [ACD/IUPAC Name]
1,2,4-Cyclohexanetricarboxylic acid, (1S,2R,4R)- [ACD/Index Name]
Acide (1S,2R,4R)-1,2,4-cyclohexanetricarboxylique [French] [ACD/IUPAC Name]
(1R,2S,4S)-Cyclohexane-1,2,4-tricarboxylic acid
(1S,2R,4R)-cyclohexane-1,2,4-tricarboxylic acid
(1α,2α,4α)-1,2,4-Cyclohexanetricarboxylic Acid
[76784-95-7] [RN]
76784-95-7 [RN]
MFCD09038509

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 470.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 80.3±6.0 kJ/mol
    Flash Point: 252.2±25.2 °C
    Index of Refraction: 1.555
    Molar Refractivity: 46.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.34
    ACD/LogD (pH 5.5): -2.95
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 112 Å2
    Polarizability: 18.2±0.5 10-24cm3
    Surface Tension: 74.9±3.0 dyne/cm
    Molar Volume: 143.2±3.0 cm3

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