2-Pentanone, 3-methyl-
- Formula: C6H12O
- Molecular weight: 100.1589
- IUPAC Standard InChIKey: UIHCLUNTQKBZGK-UHFFFAOYSA-N
- CAS Registry Number: 565-61-7
- 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: sec-Butyl Methyl ketone; Methyl sec-butyl ketone; Methyl 1-methylpropyl ketone; 3-Methyl-2-pentanone; sec-C4H9COCH3; 3-Methylpentan-2-one
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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | -284.1 ± 1.3 | kJ/mol | Ccb | Dubois and Herzog, 1972 | ALS |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
182.46 ± 0.27 | 395.25 | von Geiseler G., 1973 | GT |
183.72 ± 0.28 | 399.65 | ||
184.97 ± 0.28 | 403.75 | ||
187.36 ± 0.28 | 411.35 | ||
188.66 ± 0.28 | 416.25 |
Gas phase ion energetics data
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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:
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) | 9.21 ± 0.01 | eV | N/A | N/A | L |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.20 ± 0.05 | EI | Bouchoux, Flammang, et al., 1984 | LBLHLM |
9.22 | EI | Holmes, Fingas, et al., 1981 | LLK |
9.209 ± 0.005 | PE | Hernandez, Masclet, et al., 1977 | LLK |
9.69 | EI | Hatada and Hirota, 1965 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C4H8O+ | 9.52 | C2H4 | EI | Holmes and Lossing, 1980 | LLK |
C4H9+ | 10.78 ± 0.05 | CH3CO | EI | Holmes and Lossing, 1984 | LBLHLM |
IR Spectrum
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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
Gas Phase Spectrum
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Additional Data
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Owner | NIST Standard Reference Data Program Collection (C) 2018 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | Sadtler Research Labs Under US-EPA Contract |
State | gas |
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.
Dubois and Herzog, 1972
Dubois, J.-E.; Herzog, H.,
Heats of formation of aliphatic ketones: Structure correlation based on environment treatment,
J. Chem. Soc. Chem. Commun., 1972, 932-933. [all data]
von Geiseler G., 1973
von Geiseler G.,
The heat capacity and the heat of vaporization of isomeric butylmethylketones and propylacetates,
Z. Phys. Chem. (Leipzig), 1973, 252, 170-176. [all data]
Bouchoux, Flammang, et al., 1984
Bouchoux, G.; Flammang, R.; Hoppilliard, Y.; Jaudon, P.; Maquestiau, A.; Meyrant, P.,
Mecanismes de formation des ions [C5H9O]+ a partir des cetones [CH3COC4H9]+,
Spectroscopy Ottawa, 1984, 3, 1. [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]
Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G.,
Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques,
J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]
Hatada and Hirota, 1965
Hatada, M.; Hirota, K.,
The ionization and dissociation of aliphatic ketones under electron impact. II. Methyl-sec-butylketone and methyl-tert-butylketone,
Z. Physik. Chem. (Frankfurt), 1965, 44, 328. [all data]
Holmes and Lossing, 1980
Holmes, J.L.; Lossing, F.P.,
Gas-phase heats of formation of keto and enol ions of carbonyl compounds.,
J. Am. Chem. Soc., 1980, 102, 1591. [all data]
Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P.,
Heats of formation of organic radicals from appearance energies,
Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [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 Cp,gas Constant pressure heat capacity of gas IE (evaluated) Recommended ionization energy ΔfH°gas Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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