3-Heptyne
- Formula: C7H12
- Molecular weight: 96.1702
- IUPAC Standard InChIKey: KLYHSJRCIZOUHE-UHFFFAOYSA-N
- CAS Registry Number: 2586-89-2
- 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: 1-Ethyl-2-propylacetylene; hept-3-yne
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Other data available:
- Options:
Data at NIST subscription sites:
NIST subscription sites provide data under the NIST Standard Reference Data Program, but require an annual fee to access. The purpose of the fee is to recover costs associated with the development of data collections included in such sites. Your institution may already be a subscriber. Follow the links above to find out more about the data in these sites and their terms of usage.
Gas phase thermochemistry data
Go To: Top, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 19.78 ± 0.58 | kcal/mol | Chyd | Rogers, Dagdagan, et al., 1979 |
Phase change data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Mass spectrum (electron ionization), 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:
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 | 378. to 379. | K | N/A | Farchan Laboratories, 1990 | BS |
Tboil | 380.4 | K | N/A | Weast and Grasselli, 1989 | BS |
Tboil | 380.31 | K | N/A | Anonymous, 1948 | Uncertainty assigned by TRC = 0.3 K; TRC |
Tboil | 379. | K | N/A | Lespieau and Wiemann, 1929 | Uncertainty assigned by TRC = 2. K; TRC |
Tboil | 379.65 | K | N/A | Bourguel, 1925 | Uncertainty assigned by TRC = 2. K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 170. | K | N/A | Campbell and Eby, 1941 | Uncertainty assigned by TRC = 2. K; TRC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
9.35 | 358. | A | Stephenson and Malanowski, 1987 | Based on data from 343. to 380. K. See also Eisen and Orav, 1970 and Boublik, Fried, et al., 1984.; AC |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), 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: 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° | -64.63 ± 0.36 | kcal/mol | Chyd | Rogers, Dagdagan, et al., 1979 | liquid phase; solvent: Hexane |
Mass spectrum (electron ionization)
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
Notice: This spectrum may be better viewed with a Javascript and HTML 5 enabled browser.
Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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-NW-4602 |
NIST MS number | 231047 |
Gas Chromatography
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), 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
Kovats' RI, non-polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | Squalane | 80. | 717. | Soják, Farkas, et al., 1991 | 107. m/0.25 mm/0.40 μm, H2 |
Capillary | OV-101 | 110. | 744. | Kuningas, Rang, et al., 1990 | He; Column length: 50. m; Column diameter: 0.25 mm |
Capillary | Squalane | 100. | 716. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 110. | 716. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 120. | 715. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 130. | 714. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 86. | 718. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 90. | 717. | Rang, Kuningas, et al., 1976 | N2; Column length: 100. m; Column diameter: 0.25 mm |
Capillary | Squalane | 60. | 720. | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
Packed | Squalane | 27. | 723. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 49. | 722. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 67. | 720. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Packed | Squalane | 86. | 719. | Hively and Hinton, 1968 | He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm |
Kovats' RI, polar column, isothermal
Column type | Active phase | Temperature (C) | I | Reference | Comment |
---|---|---|---|---|---|
Capillary | PEG 4000 | 110. | 910. | Rang, Orav, et al., 1988 | |
Capillary | PEG 4000 | 60. | 916. | Rang, Orav, et al., 1988 | |
Capillary | PEG 4000 | 80. | 913. | Rang, Orav, et al., 1988 | |
Capillary | PEG 4000 | 60. | 926.1 | Orav and Eisen, 1972 | Column length: 80. m; Column diameter: 0.25 mm |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, 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]
Farchan Laboratories, 1990
Farchan Laboratories,
Research Chemicals Catalog, Farchan Laboratories, Gainesville, FL, 1990, 91. [all data]
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]
Anonymous, 1948
Anonymous, R.,
, Am. Pet. Inst. Res. Proj. 6, Natl. Bur. Stand., 1948. [all data]
Lespieau and Wiemann, 1929
Lespieau, R.; Wiemann,
Use of substituted epidibromohydrines in the preparation of acetylene hydrocarbons hexene and gamma-hexine,
Bull. Soc. Chim. Fr., 1929, 45, 627-635. [all data]
Bourguel, 1925
Bourguel, M.,
Ann. Chim. (Paris), 1925, 3, 325. [all data]
Campbell and Eby, 1941
Campbell, K.N.; Eby, L.T.,
The preparation of higher cis and trans olefins,
J. Am. Chem. Soc., 1941, 63, 216. [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]
Soják, Farkas, et al., 1991
Soják, L.; Farkas, P.; Ostrovský, I.; Janák, J.; Chrétien, J.R.,
Capillary gas chromatography of C5 - C13 branched alkynes on squalane and liquid crystal stationary phases,
J. Chromatogr., 1991, 557, 241-253, https://doi.org/10.1016/S0021-9673(01)87136-3
. [all data]
Kuningas, Rang, et al., 1990
Kuningas, K.; Rang, S.; Kailas, T.,
Relationship between the structure and retention of n-alkenes and n-alkynes on silicone phases,
J. Chromatogr., 1990, 520, 137-148, https://doi.org/10.1016/0021-9673(90)85094-C
. [all data]
Rang, Kuningas, et al., 1976
Rang, S.; Kuningas, K.; Orav, A.; Eisen, O.,
Capillary gas chromatography of n-alkynes. I. Retention indices,
J. Chromatogr., 1976, 119, 451-460, https://doi.org/10.1016/S0021-9673(00)86807-7
. [all data]
Orav and Eisen, 1972
Orav, A.; Eisen, O.,
The retention indexes for alkenes, alkynes and cyclenes on capillary columns,
Izv. Akad. Nauk Est. SSR, Khim. Geol., 1972, 21, 1, 39-47. [all data]
Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E.,
Variation of the retention index with temperature on squalane substrates,
J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203
. [all data]
Rang, Orav, et al., 1988
Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G.,
Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References
- Symbols used in this document:
Tboil Boiling point Tfus Fusion (melting) point ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.