Propanoic acid, 3-chloro-
- Formula: C3H5ClO2
- Molecular weight: 108.524
- IUPAC Standard InChI: InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
- IUPAC Standard InChIKey: QEYMMOKECZBKAC-UHFFFAOYSA-N
- CAS Registry Number: 107-94-8
- 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: Propionic acid, 3-chloro-; β-Chloropropionic acid; β-Monochloropropionic acid; 3-Chloropropanoic acid; 3-Chloropropionic acid
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Gas phase ion energetics data
Go To: Top, Gas Chromatography, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: John E. Bartmess
De-protonation reactions
C3H4ClO2- + =
By formula: C3H4ClO2- + H+ = C3H5ClO2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 340.8 ± 2.7 | kcal/mol | G+TS | Caldwell, Renneboog, et al., 1989 | gas phase |
| ΔrH° | 340.9 ± 3.8 | kcal/mol | G+TS | Cumming and Kebarle, 1978 | gas phase |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 333.8 ± 2.0 | kcal/mol | IMRE | Caldwell, Renneboog, et al., 1989 | gas phase |
| ΔrG° | 333.8 ± 2.0 | kcal/mol | IMRE | Cumming and Kebarle, 1978 | gas phase |
Gas Chromatography
Go To: Top, Gas phase ion energetics 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Kovats' RI, non-polar column, isothermal
| Column type | Active phase | Temperature (C) | I | Reference | Comment |
|---|---|---|---|---|---|
| Packed | E-301 | 170. | 970. | Shashkova, Znamenskaia, et al., 1969 | He, Celite 545 (0.20-0.50 mm); Column length: 2. m |
Van Den Dool and Kratz RI, non-polar column, custom temperature program
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | VF-5MS | 960.4 | Tret'yakov, 2007 | 30. m/0.25 mm/0.25 μm, He; Program: Multi-step temperature program; T(initial)=60C; T(final)=270C |
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.
Caldwell, Renneboog, et al., 1989
Caldwell, G.; Renneboog, R.; Kebarle, P.,
Gas Phase Acidities of Aliphatic Carboxylic Acids, Based on Measurements of Proton Transfer Equilibria,
Can. J. Chem., 1989, 67, 4, 661, https://doi.org/10.1139/v89-092
. [all data]
Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P.,
Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A),
Can. J. Chem., 1978, 56, 1. [all data]
Shashkova, Znamenskaia, et al., 1969
Shashkova, A.A.; Znamenskaia, A.P.; Pas'ko, L.Ya.,
Investigation of esters of odd series halohenated acids with Kovats indices,
Gazovaya Khromatografiya, 1969, 9, 40-47. [all data]
Tret'yakov, 2007
Tret'yakov, K.V.,
Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2007. [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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