ChemSpider 2D Image | 1,4-Dichlorobutane | C4H8Cl2

1,4-Dichlorobutane

  • Molecular FormulaC4H8Cl2
  • Average mass127.012 Da
  • Monoisotopic mass126.000305 Da
  • ChemSpider ID21106032

More details:






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

1,4-Dichlorobutane [ACD/IUPAC Name] [Wiki]
1,4-Dichlorbutan [German] [ACD/IUPAC Name]
1,4-Dichlorobutane [French] [ACD/IUPAC Name]
110-56-5 [RN]
Butane, 1,4-dichloro- [ACD/Index Name]
1,4-bis(chloranyl)butane
1,4-Dichlorobutane-2S-3S-diol
139165-54-1 [RN]
203-778-1 [EINECS]
208-775-9 [EINECS]
More...

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

235652_ALDRICH [DBID]
442248_SUPELCO [DBID]
D59100_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible withstrong bases, strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-52/53 Alfa Aesar B21337
      3 Alfa Aesar B21337
      61 Alfa Aesar B21337
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B21337
      GHS02; GHS07 Biosynth Q-200083
      H226; H315; H319; H335 Biosynth Q-200083
      H226-H402-H412 Alfa Aesar B21337
      P261; P305+P351+P338 Biosynth Q-200083
      P273 Alfa Aesar B21337
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar B21337
      Warning Biosynth Q-200083
  • Gas Chromatography
    • Retention Index (Kovats):

      869 (estimated with error: 72) NIST Spectra mainlib_228274, replib_34553, replib_70738
    • Retention Index (Normal Alkane):

      874 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110565; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110565; 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: 110565; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110565; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      880.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 110565; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      879.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 110565; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      895 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 110565; 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
      894.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 110565; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      898.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 110565; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
    • Retention Index (Linear):

      867.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 110565; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri
      912 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 110565; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) 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: 153.9±0.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.5±3.0 kJ/mol
Flash Point: 40.8±22.4 °C
Index of Refraction: 1.429
Molar Refractivity: 30.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.44
ACD/KOC (pH 5.5): 474.24
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.44
ACD/KOC (pH 7.4): 474.24
Polar Surface Area: 0 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 117.3±3.0 cm3

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