Formic acid, propyl ester
- Formula: C4H8O2
- Molecular weight: 88.1051
- IUPAC Standard InChIKey: KFNNIILCVOLYIR-UHFFFAOYSA-N
- CAS Registry Number: 110-74-7
- 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: n-Propyl formate; Propyl formate; Propyl methanoate; HCOOCH2CH2CH3; Formiate de propyle; Propylester kyseliny mravenci; UN 1281; Propyl ester of formic acid
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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
L - Sharon G. Lias
Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C4H8O2+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 10.54 ± 0.05 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 804.9 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 773.9 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.3 ± 0.2 | CEMS | Jalonen, Tedder, et al., 1980 | LLK |
10.50 ± 0.05 | PE | Benoit, Harrison, et al., 1977 | LLK |
10.50 | PE | Benoit and Harrison, 1977 | LLK |
10.62 | PE | Sweigart and Turner, 1972 | LLK |
10.54 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CHO+ | 11.56 ± 0.06 | ? | EI | Brion and Dunning, 1963 | RDSH |
CHO2+ | 12.34 ± 0.04 | C3H7 | EI | Brion and Dunning, 1963 | RDSH |
CH3+ | 11.94 ± 0.02 | ? | EI | Brion and Dunning, 1963 | RDSH |
CH3O+ | 11.10 ± 0.05 | C2H5+CO | EI | Selim and Helal, 1981 | LLK |
CH3O+ | 11.9 ± 0.3 | ? | CEMS | Jalonen, Tedder, et al., 1980 | LLK |
CH3O2+ | 10.7 ± 0.2 | ? | CEMS | Jalonen, Tedder, et al., 1980 | LLK |
CH3O2+ | 10.45 ± 0.05 | CH2=CHCH2 | EI | Benoit, Harrison, et al., 1977 | LLK |
CH3O2+ | 11.0 ± 0.1 | ? | EI | Munson and Franklin, 1964 | RDSH |
C3H6+ | 10.7 ± 0.2 | HCOOH | CEMS | Jalonen, Tedder, et al., 1980 | LLK |
C3H7+ | 11.63 ± 0.05 | ? | EI | Brion and Dunning, 1963 | RDSH |
C3H7O+ | 11.0 ± 0.1 | HCO | CEMS | Jalonen, Tedder, et al., 1980 | LLK |
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.
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]
Jalonen, Tedder, et al., 1980
Jalonen, J.; Tedder, J.M.; Nidaud, P.H.,
Charge-exchange mass spectra of ethyl acetate, methyl proprionate and propyl formate,
J. Chem. Soc. Faraday Trans. 2, 1980, 76, 1450. [all data]
Benoit, Harrison, et al., 1977
Benoit, F.M.; Harrison, A.G.; Lossing, F.P.,
Hydrogen migrations in mass spectrometry III-Energetics of formation of [R'CO2H2]+ in the mass spectra of R'CO2R,
Org. Mass Spectrom., 1977, 12, 78. [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]
Sweigart and Turner, 1972
Sweigart, D.A.; Turner, D.W.,
Lone pair orbitals and their interactions studied by photoelectron spectroscopy. I. Carboxylic acids and their derivatives,
J. Am. Chem. Soc., 1972, 94, 5592. [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]
Brion and Dunning, 1963
Brion, C.E.; Dunning, W.J.,
Electron impact studies of simple carboxylic esters,
J. Chem. Soc. Faraday Trans., 1963, 59, 647. [all data]
Selim and Helal, 1981
Selim, E.T.M.; Helal, A.I.,
Heat of formation of CH2=OH+ fragment ion,
Indian J. Pure Appl. Phys., 1981, 19, 977. [all data]
Munson and Franklin, 1964
Munson, M.S.B.; Franklin, J.L.,
Energetics of some gaseous oxygenated organic ions,
J. Phys. Chem., 1964, 68, 3191. [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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