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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Information on this page:
Other data available:
- Phase change data
- Mass spectrum (electron ionization)
Data at other public NIST sites:
- Gas Phase Kinetics Database
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Gas phase thermochemistry data

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Data compiled by: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Constant pressure heat capacity of gas

C_p,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.

Gas phase ion energetics data

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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

References

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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Dorofeeva O.V., Unpublished results.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]

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

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Symbols used in this document:

AE Appearance energy

C_p,gas Constant pressure heat capacity of gas
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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AE	Appearance energy
C_p,gas	Constant pressure heat capacity of gas