Allyl acetate
- Formula: C5H8O2
- Molecular weight: 100.1158
- IUPAC Standard InChI: InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
- IUPAC Standard InChIKey: FWZUNOYOVVKUNF-UHFFFAOYSA-N
- CAS Registry Number: 591-87-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
View 3d structure (requires JavaScript / HTML 5) - Other names: Acetic acid, 2-propenyl ester; Acetic acid, allyl ester; 3-Acetoxypropene; CH2=C(CH3)OC(=O)CH3; 2-Propenyl acetate; 2-Propenyl ethanoate; UN 2333; 2-Propenyl ester of acetic acid; 3-Acetoxy-1-propene; Acetic acid, 2-propen-1-yl ester; NSC 7612
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Gas phase thermochemistry 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 compiled by: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
| Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
|---|---|---|---|
| 55.61 | 100. | Singh B., 1980 | |
| 83.60 | 200. | ||
| 109.04 | 273.15 | ||
| 118.07 | 298.15 | ||
| 118.74 | 300. | ||
| 152.59 | 400. | ||
| 181.25 | 500. | ||
| 204.68 | 600. | ||
| 223.97 | 700. | ||
| 240.08 | 800. | ||
| 253.68 | 900. | ||
| 265.31 | 1000. | ||
| 275.22 | 1100. | ||
| 283.76 | 1200. | ||
| 291.12 | 1300. | ||
| 297.52 | 1400. | ||
| 303.05 | 1500. |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, 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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 9.8 | PE | Van Dam and Oskam, 1978 | LLK |
| 9.81 | PE | Van Dam and Oskam, 1978 | Vertical value; LLK |
| 9.74 ± 0.05 | PE | Houk and Munchausen, 1976 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| C2H3O+ | 9.88 ± 0.05 | C3H5O | EI | Holmes and Lossing, 1986 | LBLHLM |
References
Go To: Top, Gas phase thermochemistry data, 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.
Singh B., 1980
Singh B.,
Vibrational spectra and thermodynamic functions of allyl acetate,
Proc. Indian Acad. Sci., Chem. Sci., 1980, 89, 201-207. [all data]
Van Dam and Oskam, 1978
Van Dam, H.; Oskam, A.,
He(I) and He(II) photoelectron spectra of some substituted ethylenes,
J. Electron Spectrosc. Relat. Phenom., 1978, 13, 273. [all data]
Houk and Munchausen, 1976
Houk, K.N.; Munchausen, L.L.,
Ionization potentials, electron affinities, reactivities of cyanoalkenes related electron-deficient alkenes. A frontier molecular orbital treatment of cyanoalkene reactivities in cycloaddition, electrophilic, nucleophilic, and radical reactions.,
J. Am. Chem. Soc., 1976, 98, 937. [all data]
Holmes and Lossing, 1986
Holmes, J.L.; Lossing, F.P.,
Heats of formation and homolytic bond dissociation energies in the keto-enol tautomers C2H4O, C3H6O,
J. Am. Chem. Soc., 1986, 108, 1086. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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