ChemSpider 2D Image | DIVINYLACETYLENE | C6H6


  • Molecular FormulaC6H6
  • Average mass78.112 Da
  • Monoisotopic mass78.046951 Da
  • ChemSpider ID55165

More details:

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

1,5-Hexadien-3-in [German] [ACD/IUPAC Name]
1,5-Hexadien-3-yne [ACD/Index Name] [ACD/IUPAC Name]
1,5-Hexadién-3-yne [French] [ACD/IUPAC Name]
821-08-9 [RN]
Divinyl acetylene

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      615 (estimated with error: 39) NIST Spectra mainlib_390
    • Retention Index (Normal Alkane):

      679 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 821089; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Non-Traditional Criteria for Gas-Chromatographic and Chromato-Mass-Spectrometric Identification of Organic Compounds, Zh. Anal. Khim., 53(8), 1998, 828-835, In original 828-835.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 85.0±0.0 °C at 760 mmHg
Vapour Pressure: 79.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.2±0.8 kJ/mol
Flash Point: -18.9±12.9 °C
Index of Refraction: 1.453
Molar Refractivity: 27.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.59
ACD/KOC (pH 5.5): 430.59
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.59
ACD/KOC (pH 7.4): 430.59
Polar Surface Area: 0 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 101.1±3.0 cm3

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