ChemSpider 2D Image | AKOS BBS-00006253 | C13H18O4

AKOS BBS-00006253

  • Molecular FormulaC13H18O4
  • Average mass238.280 Da
  • Monoisotopic mass238.120514 Da
  • ChemSpider ID52564482

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,5S)-3-Acetoxy-1-adamantancarbonsäure [German] [ACD/IUPAC Name]
(1R,5S)-3-Acetoxy-1-adamantanecarboxylic acid [ACD/IUPAC Name]
42711-78-4 [RN]
Acide (1R,5S)-3-acétoxy-1-adamantanecarboxylique [French] [ACD/IUPAC Name]
AKOS BBS-00006253
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-(acetyloxy)-, (1R,5S)- [ACD/Index Name]
3-(acetyloxy)-1-adamantanecarboxylic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 357.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.2±6.0 kJ/mol
Flash Point: 133.8±16.7 °C
Index of Refraction: 1.551
Molar Refractivity: 59.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 3.20
ACD/KOC (pH 5.5): 39.32
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 186.8±5.0 cm3

Click to predict properties on the Chemicalize site


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