Propanal
- Formula: C3H6O
- Molecular weight: 58.0791
- IUPAC Standard InChIKey: NBBJYMSMWIIQGU-UHFFFAOYSA-N
- CAS Registry Number: 123-38-6
- 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: Propionaldehyde; Methylacetaldehyde; Propaldehyde; Propional; Propionic aldehyde; Propylaldehyde; Propylic aldehyde; C2H5CHO; n-Propionaldehyde; Propanalaldehyde; n-Propanal; Aldehyde propionique; Propanaldehyde; NCI-C61029; UN 1275; 1-Propanone; 1-Propanal; Proprionaldehyde; NSC 6493
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Phase change data
Go To: Top, Gas phase ion energetics 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 322. ± 2. | K | AVG | N/A | Average of 38 out of 40 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 180. ± 20. | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 171.32 | K | N/A | Vasil'ev and Petrov, 1984 | Uncertainty assigned by TRC = 0.01 K; TRC |
Ttriple | 171.15 | K | N/A | Korkhov and Vasil'ev, 1977 | Uncertainty assigned by TRC = 0.1 K; TRC |
Ttriple | 171.32 | K | N/A | Korkhov and Vasil'ev, 1977 | Uncertainty assigned by TRC = 0.05 K; TRC |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 600. ± 200. | K | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 52.60 | bar | N/A | Gude and Teja, 1994 | Uncertainty assigned by TRC = 0.60 bar; by the flow method; TRC |
Pc | 52.70 | bar | N/A | Gude and Teja, 1994 | Uncertainty assigned by TRC = 1.00 bar; by sealed ampule; TRC |
Pc | 52.70 | bar | N/A | Teja and Rosenthal, 1990 | Uncertainty assigned by TRC = 1.00 bar; TRC |
Pc | 68.6983 | bar | N/A | Bougard and Jadot, 1977 | source of data not clear; TRC |
Pc | 68.6984 | bar | N/A | Svoboda, Vesely, et al., 1977 | Uncertainty assigned by TRC = 2.026 bar; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 4.91 | mol/l | N/A | Anselme and Teja, 1990 | Uncertainty assigned by TRC = 0.09 mol/l; TRC |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 29.7 ± 0.3 | kJ/mol | AVG | N/A | Average of 11 values; Individual data points |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
28.31 | 321.1 | N/A | Majer and Svoboda, 1985 | |
28.320 | 321.08 | N/A | Korkhov and Vasil'ev, 1977, 2 | DH |
30.3 | 305. | A | Stephenson and Malanowski, 1987 | Based on data from 290. to 322. K. See also Dykyj, 1970.; AC |
31.9 | 265. | EB | Stephenson and Malanowski, 1987 | Based on data from 250. to 330. K. See also Smith and Bonner, 1951.; AC |
31.5 | 278. | N/A | Kim and Kim, 1977 | Based on data from 263. to 373. K.; AC |
30.5 | 301. | N/A | Ambrose and Sprake, 1974 | Based on data from 286. to 321. K.; AC |
28.3 | 321. | N/A | Counsell and Lee, 1972 | AC |
29.4 | 303. | N/A | Counsell and Lee, 1972 | AC |
30.3 | 286. | N/A | Counsell and Lee, 1972 | AC |
Enthalpy of vaporization
ΔvapH =
A exp(-βTr) (1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | A (kJ/mol) | β | Tc (K) | Reference | Comment |
---|---|---|---|---|---|
286. to 321. | 44.48 | 0.2676 | 496.2 | Majer and Svoboda, 1985 |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
8.590 | 171.32 | Korkhov and Vasil'ev, 1977, 2 | DH |
8.59 | 171.3 | Domalski and Hearing, 1996 | AC |
Gas phase ion energetics data
Go To: Top, 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
B - John E. Bartmess
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
View reactions leading to C3H6O+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.96 ± 0.01 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 786.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 754.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Reference | Comment |
---|---|---|
0.000999 ± 0.000087 | Hammer, Diri, et al., 2003 | B |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
9.96 | PI | Traeger, 1985 | LBLHLM |
9.96 | PI | Traeger, 1985, 2 | LBLHLM |
9.82 ± 0.14 | EI | El-Sherbini, Allam, et al., 1981 | LLK |
9.95 | PI | Staley, Wieting, et al., 1977 | LLK |
9.953 ± 0.005 | PE | Hernandez, Masclet, et al., 1977 | LLK |
9.99 | PE | Tam, Yee, et al., 1974 | LLK |
9.97 ± 0.01 | PE | Cocksey, Eland, et al., 1971 | LLK |
9.94 | PE | Dewar and Worley, 1969 | RDSH |
9.98 ± 0.01 | PI | Watanabe, Nakayama, et al., 1962 | RDSH |
9.96 | PE | Benoit and Harrison, 1977 | Vertical value; LLK |
9.85 | PE | Kimura, Katsumata, et al., 1975 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CHO+ | 11.79 | C2H5 | PI | Traeger, 1985 | LBLHLM |
C2H3O+ | 12.3 ± 0.05 | CH3 | EI | Burgers and Holmes, 1982 | LBLHLM |
C2H3O+ | 10.79 | CH3 | PI | Staley, Wieting, et al., 1977 | LLK |
C3H5O+ | 10.18 | H | PI | Traeger, 1985, 2 | LBLHLM |
De-protonation reactions
C3H5O- + =
By formula: C3H5O- + H+ = C3H6O
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1528. ± 8.8 | kJ/mol | G+TS | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrH° | 1531. ± 10. | kJ/mol | G+TS | Cumming and Kebarle, 1978 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1501. ± 8.4 | kJ/mol | IMRE | Bartmess, Scott, et al., 1979 | gas phase; value altered from reference due to change in acidity scale; B |
ΔrG° | 1504. ± 8.4 | kJ/mol | IMRE | Cumming and Kebarle, 1978 | gas phase; B |
Mass spectrum (electron ionization)
Go To: Top, Phase change data, 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
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
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 | NIST Mass Spectrometry Data Center, 1998. |
NIST MS number | 291282 |
References
Go To: Top, 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.
Vasil'ev and Petrov, 1984
Vasil'ev, I.A.; Petrov, V.M.,
Thermodynamic Properties of Oxygen-containing Organic Compounds, Handbook, Soedinenii: Khimya, Leningrad, p 240, 1984. [all data]
Korkhov and Vasil'ev, 1977
Korkhov, A.D.; Vasil'ev, I.A.,
Heat capacity and thermodynamic functions of propionaldehyde at low temperatures.,
Termodin. Org. Soedin., 1977, No. 6, 34. [all data]
Gude and Teja, 1994
Gude, M.T.; Teja, A.S.,
The Critical Properties of Several n-Alkanals, Tetralin and NMP,
Experimental Results for DIPPR 1990-91 Projects on Phase Equilibria and Pure Component Properties, 1994, 1994, DIPPR Data Series No. 2, p.174-83. [all data]
Teja and Rosenthal, 1990
Teja, A.S.; Rosenthal, D.J.,
The Critical Pressures and Temperatures of Twelve Substances Using A Low Residence Time Flow Apparatus,
AIChE Symp. Ser., 1990, 86, 279, 133-7. [all data]
Bougard and Jadot, 1977
Bougard, J.; Jadot, R.,
Isothermal Vapor-Liquid Equilibria for the System 1,2-Dichloropropane- Propanal,
J. Chem. Eng. Data, 1977, 22, 88. [all data]
Svoboda, Vesely, et al., 1977
Svoboda, V.; Vesely, F.; Holub, R.; Pick, J.,
Heats of vaporization of alkyl acetates and propionates,
Collect. Czech. Chem. Commun., 1977, 42, 943-51. [all data]
Anselme and Teja, 1990
Anselme, M.J.; Teja, A.S.,
The critical properties of rapidly reacting substances,
AIChE Symp. Ser., 1990, 86, 279, 128-32. [all data]
Majer and Svoboda, 1985
Majer, V.; Svoboda, V.,
Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]
Korkhov and Vasil'ev, 1977, 2
Korkhov, A.D.; Vasil'ev, I.A.,
Heat capacity and thermodynamic functions of propanal at low temperatures,
Termodin. Org. Soedin., 1977, (6), 34-37. [all data]
Stephenson and Malanowski, 1987
Stephenson, Richard M.; Malanowski, Stanislaw,
Handbook of the Thermodynamics of Organic Compounds, 1987, https://doi.org/10.1007/978-94-009-3173-2
. [all data]
Dykyj, 1970
Dykyj, J.,
Petrochemica, 1970, 10, 2, 51. [all data]
Smith and Bonner, 1951
Smith, Thomas E.; Bonner, Robert F.,
Acetaldehyde, Propionaldehyde, and n-Butyraldehyde,
Ind. Eng. Chem., 1951, 43, 5, 1169-1173, https://doi.org/10.1021/ie50497a049
. [all data]
Kim and Kim, 1977
Kim, B.C.; Kim, D.H.,
Hwahak Kwa Hwahak Kongop, 1977, 20, 232. [all data]
Ambrose and Sprake, 1974
Ambrose, D.; Sprake, C.H.S.,
Thermodynamic properties of organic oxygen compounds 32. Vapour pressure and second virial coefficient of propanal,
The Journal of Chemical Thermodynamics, 1974, 6, 5, 453-456, https://doi.org/10.1016/0021-9614(74)90006-8
. [all data]
Counsell and Lee, 1972
Counsell, J.F.; Lee, D.A.,
Thermodynamic properties of organic oxygen compounds 30. Vapour heat capacity and enthalpy of vaporization of propanal,
The Journal of Chemical Thermodynamics, 1972, 4, 6, 915-917, https://doi.org/10.1016/0021-9614(72)90013-4
. [all data]
Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D.,
Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III,
J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985
. [all data]
Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G.,
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update,
J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018
. [all data]
Hammer, Diri, et al., 2003
Hammer, N.I.; Diri, K.; Jordan, K.D.; Desfrancois, C.; Compton, R.N.,
Dipole-bound anions of carbonyl, nitrile, and sulfoxide containing molecules,
J. Chem. Phys., 2003, 119, 7, 3650-3660, https://doi.org/10.1063/1.1590959
. [all data]
Traeger, 1985
Traeger, J.C.,
Heat of formation for the formyl cation by photoionization mass spectrometry,
Int. J. Mass Spectrom. Ion Processes, 1985, 66, 271. [all data]
Traeger, 1985, 2
Traeger, J.C.,
Heat of formation for the propanoyl cation by photoionization mass spectrometry,
Org. Mass Spectrom., 1985, 20, 223. [all data]
El-Sherbini, Allam, et al., 1981
El-Sherbini, T.M.; Allam, S.H.; Migahed, M.D.; Dawoud, A.M.,
Mass spectrometric investigation of aliphatic aldehydes,
Z. Naturforsch. A:, 1981, 36, 1334. [all data]
Staley, Wieting, et al., 1977
Staley, R.H.; Wieting, R.D.; Beauchamp, J.L.,
Carbenium ion stabilities in the gas phase and solution. An ion cyclotron resonance study of bromide transfer reactions involving alkali ions, alkyl carbenium ions, acyl cations and cyclic halonium ions,
J. Am. Chem. Soc., 1977, 99, 5964. [all data]
Hernandez, Masclet, et al., 1977
Hernandez, R.; Masclet, P.; Mouvier, G.,
Spectroscopie de photoelectrons d'aldehydes et de cetones aliphatiques,
J. Electron Spectrosc. Relat. Phenom., 1977, 10, 333. [all data]
Tam, Yee, et al., 1974
Tam, W.-C.; Yee, D.; Brion, C.E.,
Photoelectron spectra of some aldehydes and ketones,
J. Electron Spectrosc. Relat. Phenom., 1974, 4, 77. [all data]
Cocksey, Eland, et al., 1971
Cocksey, B.J.; Eland, J.H.D.; Danby, C.J.,
The effect of alkyl substitution on ionisation potential,
J. Chem. Soc., 1971, (B), 790. [all data]
Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D.,
Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation,
J. Chem. Phys., 1969, 50, 654. [all data]
Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J.,
Ionization potentials of some molecules,
J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]
Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G.,
Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules,
J. Am. Chem. Soc., 1977, 99, 3980. [all data]
Kimura, Katsumata, et al., 1975
Kimura, K.; Katsumata, S.; Yamazaki, T.; Wakabayashi, H.,
UV photoelectron spectra and sum rule consideration; out-of-plane orbitals of unsaturated compounds with planar-skeleton structure,
J. Electron Spectrosc. Relat. Phenom., 1975, 6, 41. [all data]
Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L.,
Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks,
Org. Mass Spectrom., 1982, 17, 123. [all data]
Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr.,
The gas phase acidity scale from methanol to phenol,
J. Am. Chem. Soc., 1979, 101, 6047. [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]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), References
- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy Pc Critical pressure Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature ΔfusH Enthalpy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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