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:
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Phase change data
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Robert L. Brown and Stephen E. Stein
Reduced pressure boiling point
| Tboil (K) | Pressure (atm) | Reference |
|---|---|---|
| 332.2 | 0.263 | Weast and Grasselli, 1989 |
| 300.2 | 0.024 | Weast and Grasselli, 1989 |
Gas phase ion energetics data
Go To: Top, Phase change data, Gas Chromatography, References, Notes
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
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 |
Gas Chromatography
Go To: Top, Phase change data, Gas phase ion energetics data, References, Notes
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
Normal alkane RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | Methyl Silicone | 688. | Zenkevich, 1998 | Program: not specified |
References
Go To: Top, Phase change data, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
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]
Zenkevich, 1998
Zenkevich, I.G.,
Non-Traditional Criteria for Gas-Chromatographic and Chromato-Mass-Spectrometric Identification of Organic Compounds,
Zh. Anal. Khim., 1998, 53, 8, 828-835. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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