Octane
- Formula: C8H18
- Molecular weight: 114.2285
- IUPAC Standard InChIKey: TVMXDCGIABBOFY-UHFFFAOYSA-N
- CAS Registry Number: 111-65-9
- 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. - Isotopologues:
- Other names: n-Octane; n-C8H18; Oktan; Oktanen; Ottani; UN 1262
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Gas phase ion energetics data
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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) | 9.80 ± 0.15 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.01 | EST | Luo and Pacey, 1992 | LL |
9.80 ± 0.10 | EVAL | Lias, 1982 | LBLHLM |
9.71 ± 0.15 | EQ | Mautner(Meot-Ner), Sieck, et al., 1981 | LLK |
9.79 | EQ | Lias, Ausloos, et al., 1976 | LLK |
10.25 | EI | Potzinger and Bunau, 1969 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C2H5+ | 13.44 | ? | EI | Potzinger and Bunau, 1969 | RDSH |
C3H7+ | 11.89 | ? | EI | Potzinger and Bunau, 1969 | RDSH |
C4H8+ | 11.19 ± 0.07 | C4H10 | PI | Steiner, Giese, et al., 1961 | RDSH |
C4H9+ | 11.12 | n-C4H9? | EI | Potzinger and Bunau, 1969 | RDSH |
C4H9+ | 11.40 ± 0.07 | n-C4H9? | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H10+ | 11.08 ± 0.03 | C3H8 | PI | Steiner, Giese, et al., 1961 | RDSH |
C5H11+ | 11.03 | C3H7 | EI | Potzinger and Bunau, 1969 | RDSH |
C5H11+ | 11.22 ± 0.085 | C3H7 | PI | Steiner, Giese, et al., 1961 | RDSH |
C6H12+ | 10.29 | C2H6 | EI | Lewis and Hamill, 1970 | RDSH |
C6H12+ | 10.81 ± 0.03 | C2H6 | PI | Steiner, Giese, et al., 1961 | RDSH |
C6H13+ | 10.91 ± 0.035 | C2H5 | PI | Steiner, Giese, et al., 1961 | RDSH |
C7H15+ | ~10.90 ± 0.10 | CH3 | PI | Steiner, Giese, et al., 1961 | RDSH |
References
Go To: Top, Gas phase ion energetics data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
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
Go To: Top, Gas phase ion energetics data, References
- 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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