2-Nonanone
- Formula: C9H18O
- Molecular weight: 142.2386
- IUPAC Standard InChIKey: VKCYHJWLYTUGCC-UHFFFAOYSA-N
- CAS Registry Number: 821-55-6
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Heptyl methyl ketone; Methyl heptyl ketone; Methyl n-heptyl ketone; Nonan-2-one; n-C7H15COCH3; β-Nonanone; Ketone, heptyl methyl; Nonanone-2
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Gas phase thermochemistry data
Go To: Top, Gas phase ion energetics data, IR Spectrum, 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 | -340.8 ± 1.7 | kJ/mol | Ccr | Sellers, 1977 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, IR Spectrum, 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:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.16 | EI | Holmes, Fingas, et al., 1981 | LLK |
9.32 ± 0.02 | PE | Cocksey, Eland, et al., 1971 | LLK |
9.38 | PE | Benoit and Harrison, 1977 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C2H3O+ | 12.24 | ? | EI | Potzinger and Bunau, 1969 | RDSH |
C7H15+ | 10.0 ± 0.1 | ? | EI | Potzinger and Bunau, 1969 | RDSH |
C8H15O+ | 10.03 | CH3 | EI | Potzinger and Bunau, 1969 | RDSH |
De-protonation reactions
C9H17O- + =
By formula: C9H17O- + H+ = C9H18O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1524. ± 9.2 | kJ/mol | TDEq | Burkell, Fridgen, et al., 2003 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1495. ± 8.8 | kJ/mol | TDEq | Burkell, Fridgen, et al., 2003 | gas phase; B |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References, Notes
Data compiled by: Coblentz Society, Inc.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
References
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Sellers, 1977
Sellers, P.,
Enthalpies of combustion and formation of 2-nonanone and 2-dodecanone,
J. Chem. Thermodyn., 1977, 9, 139-142. [all data]
Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P.,
Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations,
Can. J. Chem., 1981, 59, 80. [all data]
Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J.,
The effect of alkyl substitution on ionisation potential,
J. Chem. Soc., 1971, (B), 790. [all data]
Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G.,
Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules,
J. Am. Chem. Soc., 1977, 99, 3980. [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]
Burkell, Fridgen, et al., 2003
Burkell, J.L.; Fridgen, T.D.; McMahon, T.B.,
Gas-phase acidities and sites of deprotonation of 2-ketones and structures of the corresponding enolates,
Int. J. Mass Spectrom., 2003, 227, 3, 497-508, https://doi.org/10.1016/S1387-3806(03)00102-7
. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, IR Spectrum, References
- Symbols used in this document:
AE Appearance energy ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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