3-Chlorohexane

• Formula: C₆H₁₃Cl
• Molecular weight: 120.620
• IUPAC Standard InChI: InChI=1S/C6H13Cl/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3 Copy

  
• IUPAC Standard InChIKey: BXSMMAVTEURRGG-UHFFFAOYSA-N Copy
• CAS Registry Number: 2346-81-8
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Other names: Hexane, 3-chloro-
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• Information on this page:
  • Phase change data
  • Reaction thermochemistry data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
  • References
  • Notes
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Phase change data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director

Reaction thermochemistry data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

=

By formula: C₆H₁₃Cl = C₆H₁₃Cl

IR Spectrum

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Gas Phase Spectrum

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Additional Data

Mass spectrum (electron ionization)

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

Gas Chromatography

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Kovats' RI, polar column, isothermal

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Normal alkane RI, non-polar column, isothermal

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Normal alkane RI, non-polar column, custom temperature program

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References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Lagerev and Shadmanov, 1936
Lagerev, S.P.; Shadmanov, K.M., The Regularity of the Addition and Splitting of the Hydrogen Halide Acids, Trudy Uzbekskogo Gosudarst. Univ., 1936, 6, 89-91. [all data]

Roganov, Kabo, et al., 1969
Roganov, G.N.; Kabo, G.Ya.; Adreevskii, D.N., Additivity of thermochemical properties for isomers of secondary n-alkane chlorides (C₅-C₁₀), J. Org. Chem. USSR (Engl. Transl.), 1969, 5, 2037-2041. [all data]

Morishita, Terashima, et al., 1983
Morishita, F.; Terashima, Y.; Ichise, M.; Kojima, T., Prediction of retention indices from molecular structures of chlorinated alkanes, J. Chromatogr. Sci., 1983, 21, 5, 209-213, https://doi.org/10.1093/chromsci/21.5.209 . [all data]

Castello and D'Amato, 1986
Castello, G.; D'Amato, G., Gas chromatographic separation and identification of linear and branched-chain alkyl chlorides, J. Chromatogr., 1986, 354, 65-74, https://doi.org/10.1016/S0021-9673(01)87011-4 . [all data]

Arruda, Junkes, et al., 2008
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, 2008, 22, 3-4, 186-194, https://doi.org/10.1002/cem.1121 . [all data]

Zenkevich, 1999
Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 1999, 54, 12, 1272-1279. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Notes

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• Symbols used in this document:
  

  Tboil	Boiling point
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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