UNII:6ZBN87Y7J6 C14H14O structure – Flashcards

Flashcard maker : Bernice Cooper

C14H14O structure
Molecular Formula C14H14O
Average mass 198.260 Da
Density 1.1±0.1 g/cm3
Boiling Point 323.0±0.0 °C at 760 mmHg
Flash Point 145.8±15.1 °C
Molar Refractivity 61.9±0.3 cm3
Polarizability 24.6±0.5 10-24cm3
Surface Tension 43.7±3.0 dyne/cm
Molar Volume 183.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      92 °C TCI M1309
      93-95 °C Alfa Aesar
      94 °C Jean-Claude Bradley Open Melting Point Dataset 2906
      93-95 °C Alfa Aesar B23021
    • Experimental Boiling Point:

      323 °C Alfa Aesar
      323 °C Alfa Aesar B23021
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      92 °C TCI
      92 °C TCI M1309
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23021
    • Target Organs:

      Intermediates TargetMol T0566
    • Bio Activity:

      Others TargetMol T0566
  • Gas Chromatography
    • Retention Index (Kovats):

      1742 (estimated with error: 41) NIST Spectra mainlib_192328, replib_73660, replib_117220

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 323.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 145.8±15.1 °C
Index of Refraction: 1.591
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.22
ACD/KOC (pH 5.5): 1160.63
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.22
ACD/KOC (pH 7.4): 1160.63
Polar Surface Area: 20 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 183.4±3.0 cm3

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

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