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 ion energetics data

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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

Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Packed	C78, Branched paraffin	130.	687.3	Dallos, Sisak, et al., 2000	He; Column length: 3.3 m
Packed	C78, Branched paraffin	130.	688.2	Reddy, Dutoit, et al., 1992	Chromosorb G HP; Column length: 3.3 m
Packed	Apolane	130.	689.	Dutoit, 1991	Column length: 3.7 m
Capillary	Squalane	80.	684.	Soják, Farkas, et al., 1991	107. m/0.25 mm/0.40 μm, H2
Capillary	OV-101	110.	711.	Kuningas, Rang, et al., 1990	He; Column length: 50. m; Column diameter: 0.25 mm
Capillary	Squalane	50.	685.3	Welsch, Engewald, et al., 1978	Column length: 80. m; Column diameter: 0.23 mm
Capillary	Squalane	100.	684.	Rang, Kuningas, et al., 1976	N2; Column length: 100. m; Column diameter: 0.25 mm
Capillary	Squalane	110.	684.	Rang, Kuningas, et al., 1976	N2; Column length: 100. m; Column diameter: 0.25 mm
Capillary	Squalane	120.	684.	Rang, Kuningas, et al., 1976	N2; Column length: 100. m; Column diameter: 0.25 mm
Capillary	Squalane	130.	684.	Rang, Kuningas, et al., 1976	N2; Column length: 100. m; Column diameter: 0.25 mm
Capillary	Squalane	86.	686.	Rang, Kuningas, et al., 1976	N2; Column length: 100. m; Column diameter: 0.25 mm
Capillary	Squalane	90.	684.	Rang, Kuningas, et al., 1976	N2; Column length: 100. m; Column diameter: 0.25 mm
Packed	Apolane	70.	687.1	Riedo, Fritz, et al., 1976	He, Chromosorb; Column length: 2.4 m
Capillary	Squalane	60.	687.	Orav and Eisen, 1972	Column length: 80. m; Column diameter: 0.25 mm
Packed	Squalane	27.	686.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	49.	686.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	67.	686.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
Packed	Squalane	86.	686.	Hively and Hinton, 1968	He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm

Kovats' RI, polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	PEG 4000	110.	929.	Rang, Orav, et al., 1988
Capillary	PEG 4000	60.	938.	Rang, Orav, et al., 1988
Capillary	PEG 4000	80.	934.	Rang, Orav, et al., 1988
Capillary	PEG 4000	60.	947.	Orav and Eisen, 1972	Column length: 80. m; Column diameter: 0.25 mm

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	Petrocol DH	712.	White, Hackett, et al., 1992	100. m/0.25 mm/0.5 μm, He, 1. K/min; T_start: 30. C; T_end: 220. C

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	Methyl Silicone	686.	Chen and Feng, 2007	Program: not specified
Capillary	Methyl Silicone	687.	N/A	Program: not specified

References

Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes

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]

Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0 . [all data]

Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S . [all data]

Dutoit, 1991
Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X . [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]

Welsch, Engewald, et al., 1978
Welsch, Th.; Engewald, W.; Berger, P., IX. Das gas-chromatographische Retentionsverhalten isomerer Octine and Octadiine, Chromatographia, 1978, 11, 1, 5-9, https://doi.org/10.1007/BF02262945 . [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]

Riedo, Fritz, et al., 1976
Riedo, F.; Fritz, D.; Tarján, G.; Kováts, E.Sz., A tailor-made C₈₇ hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 1976, 126, 63-83, https://doi.org/10.1016/S0021-9673(01)84063-2 . [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]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Chen and Feng, 2007
Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]

Notes

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Symbols used in this document:

AE Appearance energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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