1-Heptyne - The NIST WebBook

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 Copy
• IUPAC Standard InChIKey: YVXHZKKCZYLQOP-UHFFFAOYSA-N Copy
• 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 View 3d structure (requires JavaScript / HTML 5)
• Other names: Amylacetylene; n-C5H11C≡CH; hept-1-yne
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• Information on this page:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • IR Spectrum
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Henry's Law data
  • Gas phase ion energetics data
  • Gas Chromatography
• Data at other public NIST sites:
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Gas 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: 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	103.8 ± 2.6	kJ/mol	Chyd	Rogers, Dagdagan, et al., 1979	ALS
ΔfH°gas	101.7	kJ/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 (J/mol*K)	Temperature (K)	Reference	Comment
56.99	50.	Thermodynamics Research Center, 1997	p=1 bar.; GT
78.18	100.
95.68	150.
110.45	200.
134.09	273.15
142.99	298.15
143.66	300.
180.37	400.
214.35	500.
243.70	600.
268.79	700.
290.33	800.
308.89	900.
324.92	1000.
338.8	1100.
350.7	1200.
361.1	1300.
370.0	1400.
377.8	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	101.1 ± 4.0	kJ/mol	Ccb	N/A	recalculated with modern CO2,H2O thermo; estimated uncertainty (NOTE all values in source also have wrong sign); DRB
ΔfH°liquid	-62.8	kJ/mol	Ccb	Moureu and Andre, 1914	ALS
Quantity	Value	Units	Method	Reference	Comment
ΔcH°liquid	-4570.6	kJ/mol	Ccb	Moureu and Andre, 1914	Corresponding ΔfHºliquid = 101. kJ/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 (kJ/mol)	Temperature (K)	Method	Reference	Comment
37.9	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

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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

2 + =

By formula: 2H2 + C7H12 = C7H16

Quantity	Value	Units	Method	Reference	Comment
ΔrH°	-291.4 ± 1.6	kJ/mol	Chyd	Rogers, Dagdagan, et al., 1979	liquid phase; solvent: Hexane

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

• SOLUTION (10% CCl4 FOR 3800-1333, 10% CS2 FOR 1333-450 CM-1); Not specified, most likely a prism, grating, or hybrid spectrometer.; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

• gas; HP-GC/MS/IRD

Mass spectrum (electron ionization)

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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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Additional Data

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Owner	NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	Japan AIST/NIMC Database- Spectrum MS-IW-5640
NIST MS number	231489

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References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), 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]

Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References

• Symbols used in this document:

  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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