ChemSpider 2D Image | 1,1-Dichlorobutane | C4H8Cl2

1,1-Dichlorobutane

  • Molecular FormulaC4H8Cl2
  • Average mass127.012 Da
  • Monoisotopic mass126.000305 Da
  • ChemSpider ID21246686

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

1,1-Dichlorobutane [ACD/IUPAC Name]
1,1-Dichlorbutan [German] [ACD/IUPAC Name]
1,1-Dichlorobutane [French] [ACD/IUPAC Name]
208-775-9 [EINECS]
541-33-3 [RN]
Butane, 1,1-dichloro- [ACD/Index Name]
Butylidene chloride
H297I90DAD
1,1-DICHLOROBUTANE,95%
110-56-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1731178 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      764 (estimated with error: 72) NIST Spectra mainlib_2577
    • Retention Index (Normal Alkane):

      755 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 541333; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 541333; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Criteria for Evaluation of Elution Order of Isomeric Organic Compounds, Zh. Phys. Khim. (Rus.), 77(1), 2003, 92-98, In original 92-98.) NIST Spectra nist ri
      787 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 541333; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
    • Retention Index (Linear):

      756 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 541333; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 114.3±8.0 °C at 760 mmHg
Vapour Pressure: 23.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 22.5±14.6 °C
Index of Refraction: 1.427
Molar Refractivity: 30.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.38
ACD/KOC (pH 5.5): 419.48
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.38
ACD/KOC (pH 7.4): 419.48
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 117.7±3.0 cm3

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