Cycloheptane - The NIST WebBook

Cycloheptane

• Formula: C7H14
• Molecular weight: 98.1861
• IUPAC Standard InChI: InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 Copy
• IUPAC Standard InChIKey: DMEGYFMYUHOHGS-UHFFFAOYSA-N Copy
• CAS Registry Number: 291-64-5
• Chemical structure: This structure is also available as a 2d Mol file or as a computed 3d SD file View 3d structure (requires JavaScript / HTML 5)
• Permanent link for this species. Use this link for bookmarking this species for future reference.
• Information on this page:
  • Gas phase ion energetics data
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Henry's Law data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • Gas Chromatography
• Data at other public NIST sites:
  • Gas Phase Kinetics Database
• Options:
  • Switch to calorie-based units

Data at NIST subscription sites:

• NIST / TRC Web Thermo Tables, professional edition (thermophysical and thermochemical data)

NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.

Gas phase ion energetics data

Go To: Top, References, Notes

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

Data evaluated as indicated in comments: L - Sharon G. Lias

Data compiled as indicated in comments: B - John E. Bartmess LL - Sharon G. Lias and Joel F. Liebman 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

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	9.9 ± 0.1	eV	N/A	N/A	L

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.82 ± 0.05	EI	Holmes and Lossing, 1991	LL
9.96	EQ	Sieck and Mautner(Meot-Ner), 1982	LBLHLM
9.97	PE	Puttemans, 1974	LLK
9.88 ± 0.05	EI	Puttemans, 1974	LLK

De-protonation reactions

C7H13- + =

By formula: C7H13- + H+ = C7H14

Quantity	Value	Units	Method	Reference	Comment
ΔrH°	1739. ± 20.	kJ/mol	Bran	Peerboom, Rademaker, et al., 1992	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
ΔrG°	1702. ± 21.	kJ/mol	H-TS	Peerboom, Rademaker, et al., 1992	gas phase; B

References

Go To: Top, Gas phase ion energetics data, Notes

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

Holmes and Lossing, 1991 Holmes, J.L.; Lossing, F.P., Ionization energies of homologous organic compounds and correlation with molecular size, Org. Mass Spectrom., 1991, 26, 537. [all data]

Sieck and Mautner(Meot-Ner), 1982 Sieck, L.W.; Mautner(Meot-Ner), M., Ionization energies and entropies of cycloalkanes. Kinetics of free energy controlled charge-transfer reactions, J. Phys. Chem., 1982, 86, 3646. [all data]

Puttemans, 1974 Puttemans, J.P., Ionisation de cycloalcanes (C5 a C12) en spectroscopie photoelectronique et par impact electronique, Ing. Chim. (Brussels), 1974, 56, 64. [all data]

Peerboom, Rademaker, et al., 1992 Peerboom, R.A.L.; Rademaker, G.J.; Dekoning, L.J.; Nibbering, N.M.M., Stabilization of Cycloalkyl Carbanions in the Gas Phase, Rapid Commun. Mass Spectrom., 1992, 6, 6, 394, https://doi.org/10.1002/rcm.1290060608 . [all data]

Notes

Go To: Top, Gas phase ion energetics data, References

• Symbols used in this document:

  IE (evaluated)	Recommended ionization energy
  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
• The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
• Customer support for NIST Standard Reference Data products.