ChemSpider 2D Image | trans-4-Methylcyclohexyl isocyanate | C8H13NO

trans-4-Methylcyclohexyl isocyanate

  • Molecular FormulaC8H13NO
  • Average mass139.195 Da
  • Monoisotopic mass139.099716 Da
  • ChemSpider ID21429202

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2080824 [Beilstein]
32175-00-1 [RN]
Cyclohexane, 1-isocyanato-4-methyl-, trans- [ACD/Index Name]
L6TJ ANCO D1 &&trans Form [WLN]
trans-1-Isocyanato-4-methylcyclohexan [German] [ACD/IUPAC Name]
trans-1-Isocyanato-4-methylcyclohexane [ACD/IUPAC Name]
trans-1-Isocyanato-4-méthylcyclohexane [French] [ACD/IUPAC Name]
trans-4-methyl cyclohexyl isocyanate
trans-4-Methylcyclohexyl isocyanate [ACD/IUPAC Name]
(1r,4r)-1-Isocyanato-4-methylcyclohexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 182.2±9.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.8±3.0 kJ/mol
    Flash Point: 60.1±21.3 °C
    Index of Refraction: 1.519
    Molar Refractivity: 40.6±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 163.55
    ACD/KOC (pH 5.5): 1337.01
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 163.55
    ACD/KOC (pH 7.4): 1337.01
    Polar Surface Area: 29 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 35.4±7.0 dyne/cm
    Molar Volume: 133.7±7.0 cm3

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