1,6-Heptadiyne
- Formula: C7H8
- Molecular weight: 92.1384
- IUPAC Standard InChI: InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2
- IUPAC Standard InChIKey: RSPZSDWVQWRAEF-UHFFFAOYSA-N
- CAS Registry Number: 2396-63-6
- 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. - Other names: hepta-1,6-diyne
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Phase change data
Go To: Top, 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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 385.2 | K | N/A | Weast and Grasselli, 1989 | BS |
| Tboil | 384.65 | K | N/A | Henne and Greenlee, 1945 | Uncertainty assigned by TRC = 0.3 K; TRC |
| Tboil | 385.2 | K | N/A | Lespieau and Journaud, 1929 | Uncertainty assigned by TRC = 3. K; TRC |
| Quantity | Value | Units | Method | Reference | Comment |
| Tfus | 188.31 | K | N/A | Henne and Greenlee, 1945 | Uncertainty assigned by TRC = 0.6 K; TRC |
Reduced pressure boiling point
| Tboil (K) | Pressure (atm) | Reference | Comment |
|---|---|---|---|
| 381. | 0.016 | Farchan Laboratories, 1990 | BS |
| 393. | 0.079 | Farchan Laboratories, 1990 | BS |
Gas phase ion energetics data
Go To: Top, Phase change 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 as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C7H8+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.85 ± 0.01 | PE | Traeger and McLoughlin, 1978 | LLK |
| 9.85 ± 0.01 | PI | Traeger and McLoughlin, 1978 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C7H7+ | 9.85 ± 0.01 | H | PI | Traeger and McLoughlin, 1978 | LLK |
De-protonation reactions
C7H7- + =
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 376.4 ± 5.0 | kcal/mol | D-EA | Gunion, Karney, et al., 1996 | gas phase; B |
References
Go To: Top, Phase change data, 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.
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]
Henne and Greenlee, 1945
Henne, A.L.; Greenlee, K.W.,
Preparation and Physical Constants of Acetylenic Compounds,
J. Am. Chem. Soc., 1945, 67, 484-5. [all data]
Lespieau and Journaud, 1929
Lespieau, R.; Journaud,
C. R. Hebd. Seances Acad. Sci., 1929, 188, 1410. [all data]
Farchan Laboratories, 1990
Farchan Laboratories,
Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]
Traeger and McLoughlin, 1978
Traeger, J.C.; McLoughlin, R.G.,
A photoionization study of the energetics of C7H7+ ion formed from C7H8 precursors,
Int. J. Mass Spectrom. Ion Phys., 1978, 27, 319. [all data]
Gunion, Karney, et al., 1996
Gunion, R.F.; Karney, W.; Wenthold, P.G.; Borden, W.T.; Lineberger, W.C.,
Ultraviolet Photoelectron Spectroscopy of Some C7H7- Isomers: Quadricyclanide, Norbornadienide, Cycloheptatrienide, and 1,6-Heptadiynide,
J. Am. Chem. Soc., 1996, 118, 21, 5074, https://doi.org/10.1021/ja954026f
. [all data]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Tboil Boiling point Tfus Fusion (melting) point ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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