Heptane

Formula: C₇H₁₆
Molecular weight: 100.2019
IUPAC Standard InChI: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
IUPAC Standard InChIKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N
CAS Registry Number: 142-82-5
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
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Isotopologues:
Other names: n-Heptane; Dipropylmethane; Heptyl hydride; Skellysolve C; n-C7H16; Eptani; Heptan; Heptanen; Gettysolve-C; NSC 62784
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Gas phase ion energetics data

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Data evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity	Value	Units	Method	Reference	Comment
IE (evaluated)	9.93 ± 0.10	eV	N/A	N/A	L

Ionization energy determinations

IE (eV)	Method	Reference	Comment
10.15	EST	Luo and Pacey, 1992	LL
9.93 ± 0.10	EVAL	Lias, 1982	LBLHLM
9.83 ± 0.15	EQ	Mautner(Meot-Ner), Sieck, et al., 1981	LLK
9.91	EQ	Lias, Ausloos, et al., 1976	LLK
9.90 ± 0.05	PI	Brehm, 1966	RDSH
10.16	PE	Turner and Al-Joboury, 1964	RDSH
10.08	PI	Watanabe, Nakayama, et al., 1962	RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
CH₃⁺	27.9 ± 0.2	?	EI	Olmsted, Street, et al., 1964	RDSH
C₂H₅⁺	12.89	?	EI	Potzinger and Bunau, 1969	RDSH
C₃H₅⁺	12.7 ± 0.1	?	PI	Brehm, 1966	RDSH
C₃H₆⁺	10.7 ± 0.1	C₄H₁₀	PI	Brehm, 1966	RDSH
C₃H₆⁺	10.97 ± 0.08	C₄H₁₀	PI	Steiner, Giese, et al., 1961	RDSH
C₃H₇⁺	11.58	?	EI	Potzinger and Bunau, 1969	RDSH
C₃H₇⁺	11.05 ± 0.05	?	PI	Brehm, 1966	RDSH
C₄H₇⁺	11.5 ± 0.1	?	PI	Brehm, 1966	RDSH
C₄H₈⁺	10.56 ± 0.05	C₃H₈	PI	Brehm, 1966	RDSH
C₄H₈⁺	10.97 ± 0.03	C₃H₈	PI	Steiner, Giese, et al., 1961	RDSH
C₄H₉⁺	10.72	C₃H₇	EI	Potzinger and Bunau, 1969	RDSH
C₄H₉⁺	10.56 ± 0.05	C₃H₇	PI	Brehm, 1966	RDSH
C₄H₉⁺	11.19 ± 0.07	C₃H₇	PI	Steiner, Giese, et al., 1961	RDSH
C₅H₁₀⁺	10.33	C₂H₆	EI	Lewis and Hamill, 1970	RDSH
C₅H₁₀⁺	10.40 ± 0.05	C₂H₆	PI	Brehm, 1966	RDSH
C₅H₁₀⁺	11.035 ± 0.025	C₂H₆	PI	Steiner, Giese, et al., 1961	RDSH
C₅H₁₁⁺	10.66	C₂H₅	EI	Potzinger and Bunau, 1969	RDSH
C₅H₁₁⁺	10.43 ± 0.05	C₂H₅	PI	Brehm, 1966	RDSH
C₅H₁₁⁺	10.96 ± 0.085	C₂H₅	PI	Steiner, Giese, et al., 1961	RDSH
C₆H₁₂⁺	11.145 ± 0.035	CH₄	PI	Steiner, Giese, et al., 1961	RDSH
C₆H₁₃⁺	10.7 ± 0.1	CH₃	PI	Brehm, 1966	RDSH
C₆H₁₃⁺	10.93 ± 0.11	CH₃	PI	Steiner, Giese, et al., 1961	RDSH

IR Spectrum

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

Data compiled by: Coblentz Society, Inc.

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

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, IR Spectrum, References, Notes

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	D.HENNEBERG, MAX-PLANCK INSTITUTE, MULHEIM, WEST GERMANY
NIST MS number	61276

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References

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Notes

Luo and Pacey, 1992
Luo, Y.-R.; Pacey, P.D., Effects of alkyl substitution on ionization energies of alkanes and haloalkanes and on heats of formation of their molecular cations. Part 2. Alkanes and chloro-, bromo- and iodoalkanes, Int. J. Mass Spectrom. Ion Processes, 1992, 112, 63. [all data]

Lias, 1982
Lias, S.G., Thermochemical information from ion-molecule rate constants, Ion Cyclotron Reson. Spectrom. 1982, 1982, 409. [all data]

Mautner(Meot-Ner), Sieck, et al., 1981
Mautner(Meot-Ner), M.; Sieck, L.W.; Ausloos, P., Ionization of normal alkanes: Enthalpy, entropy, structural, and isotope effects, J. Am. Chem. Soc., 1981, 103, 5342. [all data]

Lias, Ausloos, et al., 1976
Lias, S.G.; Ausloos, P.; Horvath, Z., Charge transfer reactions in alkane and cycloalkane systems. Estimated ionization potentials, Int. J. Chem. Kinet., 1976, 8, 725. [all data]

Brehm, 1966
Brehm, B., Massenspektrometrische Untersuchung der Photoionisation von Molekulen, Z. Naturforsch., 1966, 21a, 196. [all data]

Turner and Al-Joboury, 1964
Turner, D.W.; Al-Joboury, M.I., Molecular photoelectron spectroscopy, Bull. Soc. Chim. Belges, 1964, 73, 428. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Olmsted, Street, et al., 1964
Olmsted, J., III; Street, K., Jr.; Newton, A.S., Excess-kinetic-energy ions in organic mass spectra, J. Chem. Phys., 1964, 40, 2114. [all data]

Potzinger and Bunau, 1969
Potzinger, P.; Bunau, G.v., Empirische Beruksichtigung von Uberschussenergien bei der Auftrittspotentialbestimmung, Ber. Bunsen-Ges. Phys. Chem., 1969, 73, 466. [all data]

Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G., Photoionization of alkanes. Dissociation of excited molecular ions, J. Chem. Phys., 1961, 34, 189. [all data]

Lewis and Hamill, 1970
Lewis, D.; Hamill, W.H., Excited states of neutral molecular fragments from appearance potentials by electron impact in a mass spectrometer, J. Chem. Phys., 1970, 52, 6348. [all data]

Notes

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Symbols used in this document:

AE Appearance energy

IE (evaluated) Recommended ionization energy
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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