1,3-Hexadiyne

Formula: C₆H₆
Molecular weight: 78.1118
IUPAC Standard InChI: InChI=1S/C6H6/c1-3-5-6-4-2/h1H,4H2,2H3
IUPAC Standard InChIKey: AKOJBFZCIRFXBA-UHFFFAOYSA-N
CAS Registry Number: 4447-21-6
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.
Permanent link for this species. Use this link for bookmarking this species for future reference.
Information on this page:
Other data available:
- Phase change data
- Gas Chromatography
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 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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

View reactions leading to C₆H₆⁺ (ion structure unspecified)

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.41	PE	Rosenstock, Dannacher, et al., 1982	LBLHLM
9.25	EI	Momigny, Brakier, et al., 1962	RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
CH₃⁺	18.50	?	EI	Momigny, Brakier, et al., 1962	RDSH
C₃H₃⁺	≤11.8	C₃H₃	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₃H₃⁺	12.20	?	EI	Momigny, Brakier, et al., 1962	RDSH
C₄H₂⁺	12.2 ± 0.15	C₂H₄	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₄H₂⁺	14.15	?	EI	Momigny, Brakier, et al., 1962	RDSH
C₄H₃⁺	14.0 ± 0.15	C₂H₃	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₄H₃⁺	15.50	?	EI	Momigny, Brakier, et al., 1962	RDSH
C₄H₄⁺	≤11.8	C₂H₂	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₄H₄⁺	12.	C₂H₂	EI	Momigny, Brakier, et al., 1962	RDSH
C₅H₂⁺	>17.0	CH₄	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₅H₃⁺	12.2 ± 0.15	CH₃	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₆H₃⁺	17.92	H₂+H	EI	Momigny, Brakier, et al., 1962	RDSH
C₆H₄⁺	≤11.8	H₂	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₆H₄⁺	11.07	H₂	EI	Momigny, Brakier, et al., 1962	RDSH
C₆H₅⁺	≤11.8	H	PI	Dannacher, Stadelmann, et al., 1981	LLK
C₆H₅⁺	11.50	H	EI	Momigny, Brakier, et al., 1962	RDSH

References

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

Rosenstock, Dannacher, et al., 1982
Rosenstock, H.M.; Dannacher, J.; Liebman, J.F., The role of excited electronic states in ion fragmentation: C₆H₆⁺, Radiat. Phys. Chem., 1982, 20, 7. [all data]

Momigny, Brakier, et al., 1962
Momigny, J.; Brakier, L.; D'Or, L., Comparaison entre les effets de l'impact electronique sur le benzene et sur les isomeres du benzene en chaine ouverte, Bull. Classe Sci. Acad. Roy. Belg., 1962, 48, 1002. [all data]

Dannacher, Stadelmann, et al., 1981
Dannacher, J.; Stadelmann, J.P.; Vogt, J., On the decay of electronically excited 1,3-hexadiyne cations, Int. J. Mass Spectrom. Ion Processes, 1981, 38, 69. [all data]

Notes

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

Symbols used in this document:

AE Appearance energy
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.