- Formula: C5H10O2
- Molecular weight: 102.1317
- IUPAC Standard InChI:
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- IUPAC Standard InChIKey: BHIWKHZACMWKOJ-UHFFFAOYSA-N
- CAS Registry Number: 547-63-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
- Other names: Propanoic acid, 2-methyl-, methyl ester; Isobutyric acid, methyl ester; Methyl 2-methylpropanoate; Methyl 2-methylpropionate; (CH3)2CHC(O)OCH3; Methyl isobutanoate; Methylester kyseliny isomaselne; Methyl methylpropanoate; NSC 126780
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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:
HL - Edward P. Hunter and 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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
LL - Sharon G. Lias and Joel F. Liebman
|Proton affinity (review)||836.6||kJ/mol||N/A||Hunter and Lias, 1998||HL|
|Gas basicity||805.7||kJ/mol||N/A||Hunter and Lias, 1998||HL|
Ionization energy determinations
|9.86||PE||Burgers, Holmes, et al., 1983||LBLHLM|
|9.98 ± 0.02||PI||Watanabe, Nakayama, et al., 1962||RDSH|
Appearance energy determinations
|Ion||AE (eV)||Other Products||Method||Reference||Comment|
|C2H3O2+||11.42||C3H7||EI||Holmes, Lossing, et al., 1991||LL|
|C4H7O2+||10.28||CH3||EI||Burgers, Holmes, et al., 1983||LBLHLM|
Go To: Top, Gas phase ion energetics data, Notes
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]
Burgers, Holmes, et al., 1983
Burgers, P.C.; Holmes, J.L.; Lossing, F.P.; Povel, F.R.; Terlouw, J.K., The role of charge-site location in fragmenting ions. 1- [CH3CHXCOOCH3]+ and [CH2XCH2COOCH3]+ ions and the structures of daughter ions derived from the loss of X (X = I, Br, Cl and CH3), Org. Mass Spectrom., 1983, 18, 335. [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]
Holmes, Lossing, et al., 1991
Holmes, J.L.; Lossing, F.P.; Mayer, P.M., Heats of formation of oxygen-containing organic free radicals from appearance energy measurements, J. Am. Chem. Soc., 1991, 113, 9723. [all data]
Go To: Top, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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