Cyclohexane-d12

• Formula: C₆D₁₂
• Molecular weight: 96.2334
• IUPAC Standard InChI: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2/i1D2,2D2,3D2,4D2,5D2,6D2 Copy

  
• IUPAC Standard InChIKey: XDTMQSROBMDMFD-LBTWDOQPSA-N Copy
• CAS Registry Number: 1735-17-7
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
  The 3d structure may be viewed using Java or Javascript.
• Species with the same structure:
  • Cyclohexane, d12
  • Cyclohexane, d12
  • Cyclohexane, d12
• Isotopologues:
  • Cyclohexane
  • Cyclohexane-1,2,3-d6
  • Hephane-d16
• Other names: [2H12]cyclohexane
• Information on this page:
  • Phase change data
  • Gas phase ion energetics data
  • Vibrational and/or electronic energy levels
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Condensed phase thermochemistry data
  • Mass spectrum (electron ionization)
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
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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 as indicated in comments:
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Enthalpy of phase transition

Entropy of phase transition

Gas phase ion energetics 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 as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

Vibrational and/or electronic energy levels

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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: Takehiko Shimanouchi

Symmetry:   D_3d     Symmetry Number σ = 6

Source: Shimanouchi, 1972

Notes

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

View large format table.

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.

Davis and Schiessler, 1953
Davis, Raymond T.; Schiessler, Robert W., Vapor Pressures of Perdeuterobenzene and of Perdeuterocyclohex ane, J. Phys. Chem., 1953, 57, 9, 966-968, https://doi.org/10.1021/j150510a027 . [all data]

Mraw and Naas-O'Rourke, 1980
Mraw, S.C.; Naas-O'Rourke, D.F., Thermodyanamic properties of cyclohexane-d12: low-temperature heat capacity and enthalpies of transition and fusion from accurate differential scanning calorimetry, and the entropy from spectroscopic results, J. Chem. Thermodynam., 1980, 12, 691-704. [all data]

Lias, 1982
Lias, S.G., Thermochemical information from ion-molecule rate constants, Ion Cyclotron Reson. Spectrom. 1982, 1982, 409. [all data]

Mautner(Meot-Ner), Sieck, et al., 1981
Mautner(Meot-Ner), M.; Sieck, L.W.; Ausloos, P., Ionization of normal alkanes: Enthalpy, entropy, structural, and isotope effects, J. Am. Chem. Soc., 1981, 103, 5342. [all data]

Lias, Ausloos, et al., 1976
Lias, S.G.; Ausloos, P.; Horvath, Z., Charge transfer reactions in alkane and cycloalkane systems. Estimated ionization potentials, Int. J. Chem. Kinet., 1976, 8, 725. [all data]

Raymonda, 1972
Raymonda, J.W., Rydberg states in cyclic alkanes, J. Chem. Phys., 1972, 56, 3912. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Gäumann and Bonzo, 1973
Gäumann, T.; Bonzo, R., The gas-chromatographic retention indices of deuterated compounds, Helv. Chim. Acta, 1973, 56, 3, 1165-1176, https://doi.org/10.1002/hlca.19730560340 . [all data]

Notes

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• Symbols used in this document:
  

  ΔHtrs	Enthalpy of phase transition
  ΔStrs	Entropy of phase transition
  ΔvapH°	Enthalpy of vaporization at standard conditions

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