2-Propynal
- Formula: C3H2O
- Molecular weight: 54.0474
- IUPAC Standard InChI: InChI=1S/C3H2O/c1-2-3-4/h1,3H
- IUPAC Standard InChIKey: IJNJLGFTSIAHEA-UHFFFAOYSA-N
- CAS Registry Number: 624-67-9
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Propyn-3-al; Propiolaldehye; Propargylaldehyde; Propioaldehyde; Propynal; Propiolaldehyde; 2-Propyn-1-one; Formylacetylene; Acetylenecarboxaldehyde
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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 |
|---|---|---|---|
| 40.00 | 100. | Ramaswamy K., 1962 | These values were calculated neglecting the internal rotation in molecule. The values of S(298.15 K)=262.5 and Cp(298.15 K)=67.7 J/mol*K were estimated by group additivity method [ Dorofeeva O.V., 1997]. |
| 52.05 | 200. | ||
| 60.79 | 273.15 | ||
| 63.60 | 298.15 | ||
| 63.81 | 300. | ||
| 73.72 | 400. | ||
| 81.80 | 500. | ||
| 88.45 | 600. | ||
| 93.97 | 700. | ||
| 98.70 | 800. | ||
| 102.72 | 900. | ||
| 106.19 | 1000. |
Phase change 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: Robert L. Brown and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 333.2 | K | N/A | Weast and Grasselli, 1989 |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), 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:
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
Ionization energy determinations
| IE (eV) | Method | Reference | Comment |
|---|---|---|---|
| 10.62 ± 0.15 | EI | Opitz, 1991 | LL |
| 10.8 | PE | Von Niessen, Bieri, et al., 1980 | LLK |
| 10.70 | PE | Carlier and Mouvier, 1979 | Vertical value; LLK |
Appearance energy determinations
| Ion | AE (eV) | Other Products | Method | Reference | Comment |
|---|---|---|---|---|---|
| CO+ | 12.6 ± 0.2 | C2H | EI | Opitz, 1991 | LL |
| C2+ | 19.7 ± 0.2 | ? | EI | Opitz, 1991 | LL |
| C2H2+ | 11.49 ± 0.15 | ? | EI | Opitz, 1991 | LL |
| C3HO+ | 11.38 ± 0.15 | H | EI | Opitz, 1991 | LL |
Mass spectrum (electron ionization)
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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
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Origin | A.Pleshkova, Nesmeyanov Inst.Org.Elem.Cpds, Moscow |
| NIST MS number | 283672 |
References
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Ramaswamy K., 1962
Ramaswamy K.,
Thermodynamic properties for HCCCHO, DCCCHO, and HCCCDO,
Spectroscopia Mol., 1962, 11, 14-15. [all data]
Dorofeeva O.V., 1997
Dorofeeva O.V.,
Unpublished results. Thermocenter of Russian Academy of Science, Moscow, 1997. [all data]
Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]
Opitz, 1991
Opitz, J.,
Photoionization of propynal in the gas phase,
Int. J. Mass Spectrom. Ion Processes, 1991, 107, 503. [all data]
Von Niessen, Bieri, et al., 1980
Von Niessen, W.; Bieri, G.; Asbrink, L.,
30.4 nm He(II) photoelectron spectra of organic molecules. Part III. Oxo-compounds (C,H,O),
J. Electron Spectrosc. Relat. Phenom., 1980, 21, 175. [all data]
Carlier and Mouvier, 1979
Carlier, P.; Mouvier, G.,
Etude par spectrometrie de photoelectrons de la structure electronique des ynals et des ynones conjugues,
J. Electron Spectrosc. Relat. Phenom., 1979, 17, 169. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas Tboil Boiling point - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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