2-Pentenoic acid
- Formula: C5H8O2
- Molecular weight: 100.1158
- IUPAC Standard InChI: InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)
- IUPAC Standard InChIKey: YIYBQIKDCADOSF-UHFFFAOYSA-N
- CAS Registry Number: 626-98-2
- Chemical structure:
This structure is also available as a 2d Mol file - Stereoisomers:
- Other names: C2H5CH=CHCOOH; Pent-2-enoic acid
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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 compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.14 | PE | Holmes, Terlouw, et al., 1979 | LLK |
De-protonation reactions
C5H7O2- + =
By formula: C5H7O2- + H+ = C5H8O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 345.2 ± 2.9 | kcal/mol | G+TS | Graul, Schnute, et al., 1990 | gas phase; Trans isomer; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 338.2 ± 2.8 | kcal/mol | CIDC | Graul, Schnute, et al., 1990 | gas phase; Trans isomer; B |
Gas Chromatography
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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
Normal alkane RI, non-polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | SPB-5 | 873. | Doneanu and Anitescu, 1998 | 50. m/0.32 mm/0.25 μm, He, 3. K/min, 240. C @ 20. min; Tstart: 60. C |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Holmes, Terlouw, et al., 1979
Holmes, J.L.; Terlouw, J.K.; Vijfhuizen, P.C.; A'Campo, C.,
Metastable ion studies XII-Molecular and fragment ion structures for isomeric C4H6O2 acids,
Org. Mass Spectrom., 1979, 14, 204. [all data]
Graul, Schnute, et al., 1990
Graul, S.T.; Schnute, M.E.; Squires, R.R.,
Gas-Phase Acidities of Carboxylic Acids and Alcohols from Collision-Induced Dissociation of Dimer Cluster Ions,
Int. J. Mass Spectrom. Ion Proc., 1990, 96, 2, 181, https://doi.org/10.1016/0168-1176(90)87028-F
. [all data]
Doneanu and Anitescu, 1998
Doneanu, C.; Anitescu, G.,
Supercritical carbon dioxide extraction of Angelica archangelica L. root oil,
J. Supercrit. Fluids, 1998, 12, 1, 59-67, https://doi.org/10.1016/S0896-8446(97)00040-5
. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
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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