1-Heptyne
- Formula: C7H12
- Molecular weight: 96.1702
- IUPAC Standard InChI: InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3
- IUPAC Standard InChIKey: YVXHZKKCZYLQOP-UHFFFAOYSA-N
- CAS Registry Number: 628-71-7
- 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. - Other names: Amylacetylene; n-C5H11C≡CH; hept-1-yne
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔfH°gas | 24.80 ± 0.61 | kcal/mol | Chyd | Rogers, Dagdagan, et al., 1979 | ALS |
| ΔfH°gas | 24.31 | kcal/mol | N/A | Moureu and Andre, 1914 | Value computed using ΔfHliquid° value of 62.8 kj/mol from Moureu and Andre, 1914 and ΔvapH° value of 38.9 kj/mol from n-alkyne correlation.; DRB |
Constant pressure heat capacity of gas
| Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 13.62 | 50. | Thermodynamics Research Center, 1997 | p=1 bar.; GT |
| 18.69 | 100. | ||
| 22.87 | 150. | ||
| 26.398 | 200. | ||
| 32.048 | 273.15 | ||
| 34.175 | 298.15 | ||
| 34.336 | 300. | ||
| 43.109 | 400. | ||
| 51.231 | 500. | ||
| 58.246 | 600. | ||
| 64.242 | 700. | ||
| 69.391 | 800. | ||
| 73.826 | 900. | ||
| 77.658 | 1000. | ||
| 80.98 | 1100. | ||
| 83.82 | 1200. | ||
| 86.30 | 1300. | ||
| 88.43 | 1400. | ||
| 90.30 | 1500. |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
2 +
=
By formula: 2H2 + C7H12 = C7H16
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -69.65 ± 0.39 | kcal/mol | Chyd | Rogers, Dagdagan, et al., 1979 | liquid phase; solvent: Hexane |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
View reactions leading to C7H12+ (ion structure unspecified)
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.044 ± 0.005 | PE | Carlier, Dubois, et al., 1975 | LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C5H7+ | 10.1 | C2H5 | EI | Wagner-Redeker, Levsen, et al., 1981 | LLK |
| C6H9+ | 9.9 | CH3 | EI | Wagner-Redeker, Levsen, et al., 1981 | LLK |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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.
Rogers, Dagdagan, et al., 1979
Rogers, D.W.; Dagdagan, O.A.; Allinger, N.L.,
Heats of hydrogenation and formation of linear alkynes and a molecular mechanics interpretation,
J. Am. Chem. Soc., 1979, 101, 671-676. [all data]
Moureu and Andre, 1914
Moureu, C.; Andre, E.,
Thermochimie des composes acetyleniques,
Ann. Chim. Phys., 1914, 1, 113-145. [all data]
Thermodynamics Research Center, 1997
Thermodynamics Research Center,
Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]
Carlier, Dubois, et al., 1975
Carlier, P.; Dubois, J.E.; Masclet, P.; Mouvier, G.,
Spectres de photoelectrons des alcynes,
J. Electron Spectrosc. Relat. Phenom., 1975, 7, 55. [all data]
Wagner-Redeker, Levsen, et al., 1981
Wagner-Redeker, W.; Levsen, K.; Schwarz, H.; Zummack, W.,
Gaseous alkyne ions,
J. Am. Chem. Soc., 1981, 16, 361. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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