1-Heptyne
- Formula: C7H12
- Molecular weight: 96.1702
- 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, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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. |
Condensed phase thermochemistry data
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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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | 24.16 ± 0.96 | kcal/mol | Ccb | N/A | recalculated with modern CO2,H2O thermo; estimated uncertainty (NOTE all values in source also have wrong sign); DRB |
ΔfH°liquid | -15.0 | kcal/mol | Ccb | Moureu and Andre, 1914 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -1092.4 | kcal/mol | Ccb | Moureu and Andre, 1914 | Corresponding ΔfHºliquid = 24.2 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS |
Phase change data
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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
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 372. ± 1. | K | AVG | N/A | Average of 31 out of 33 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 192.1 | K | N/A | Boord, Greenlee, et al., 1946 | Uncertainty assigned by TRC = 0.5 K; TRC |
Tfus | 192.22 | K | N/A | Henne and Greenlee, 1945 | Uncertainty assigned by TRC = 0.1 K; TRC |
Tfus | 192.15 | K | N/A | Campbell and Eby, 1941 | Uncertainty assigned by TRC = 1.5 K; TRC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
9.06 | 351. | A | Stephenson and Malanowski, 1987 | Based on data from 336. to 373. K. See also Eisen and Orav, 1970 and Boublik, Fried, et al., 1984.; AC |
Reaction thermochemistry data
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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
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
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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 |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, 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]
Boord, Greenlee, et al., 1946
Boord, C.E.; Greenlee, K.W.; Perilstein, W.L.,
The Synthesis, Purification and Prop. of Hydrocarbons of Low Mol. Weight, Am. Pet. Inst. Res. Proj. 45, Eighth Annu. Rep., Ohio State Univ., June 30, 1946. [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]
Campbell and Eby, 1941
Campbell, K.N.; Eby, L.T.,
The Reduction of Multiple Carbon-Carbon Bonds III. Further Studies on the Preparation of Olefins from Acetylenes,
J. Am. Chem. Soc., 1941, 63, 2683. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Eisen and Orav, 1970
Eisen, O.; Orav, A.,
Eesti NSV Tead. Akad. Toim. Keem. Geol., 1970, 19, 3, 202. [all data]
Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E.,
The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [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, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Tboil Boiling point Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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