ChemSpider 2D Image | (1S,5S)-5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane | C12H18N2O2

(1S,5S)-5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane

  • Molecular FormulaC12H18N2O2
  • Average mass222.283 Da
  • Monoisotopic mass222.136826 Da
  • ChemSpider ID34984354

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,5S)-5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexan [German] [ACD/IUPAC Name]
(1S,5S)-5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane [ACD/IUPAC Name]
(1S,5S)-5-Isocyanato-1-(isocyanatométhyl)-1,3,3-triméthylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-, (1S,5S)- [ACD/Index Name]
223-861-6 [EINECS]
4098-71-9 [RN]
Isophorone diisocyanate
UNII-43B0856528

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

Density: 1.1±0.1 g/cm3
Boiling Point: 286.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 116.0±25.2 °C
Index of Refraction: 1.520
Molar Refractivity: 63.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1474.40
ACD/KOC (pH 5.5): 6451.97
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1474.40
ACD/KOC (pH 7.4): 6451.97
Polar Surface Area: 59 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 209.4±7.0 cm3

Click to predict properties on the Chemicalize site


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