2-Propenal
- Formula: C3H4O
- Molecular weight: 56.0633
- IUPAC Standard InChIKey: HGINCPLSRVDWNT-UHFFFAOYSA-N
- CAS Registry Number: 107-02-8
- 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: Acrolein; Acrylaldehyde; Acrylic Aldehyde; Allyl aldehyde; Aqualin; NSC 8819; Prop-2-En-1-al; Propenal; 2-Propen-1-one; CH2=CHCHO; Acraldehyde; Acraldehydeacroleina; Acroleine; Acrylaldehyd; Akrolein; Akroleina; Aldehyde acrylique; Aldeide acrilica; Aqualine; Crolean; Ethylene aldehyde; Magnacide H; Propylene aldehyde; Slimicide; Acroleina; Magnacide; Rcra waste number P003; UN 1092; 2-Propenaldehyde; (E)-2-propenal
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Gas phase thermochemistry data
Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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: Glushko Thermocenter, Russian Academy of Sciences, Moscow
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
35.19 | 50. | Thermodynamics Research Center, 1997 | p=1 bar. Selected values agree with results of statistical calculation [ Compton D.A.C., 1977] within 0.1-1.4 J/mol*K. Thermodynamic functions calculated by [ Anjaneyulu Y., 1988] are larger than selected ones at high temperatures (up to 6.6 J/mol*K in S(1500 K) and 2.8 J/mol*K in Cp(1500 K)). |
40.82 | 100. | ||
47.03 | 150. | ||
54.57 | 200. | ||
66.98 | 273.15 | ||
71.28 | 298.15 | ||
71.59 | 300. | ||
87.72 | 400. | ||
101.33 | 500. | ||
112.42 | 600. | ||
121.45 | 700. | ||
128.9 | 800. | ||
135.0 | 900. | ||
140.2 | 1000. | ||
144.6 | 1100. | ||
148.3 | 1200. | ||
151.4 | 1300. | ||
154.1 | 1400. | ||
156.4 | 1500. |
Condensed 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔcH°liquid | -1632. | kJ/mol | Ccb | Moureu and Boutaric, 1920 | Corresponding ΔfHºliquid = -120. kJ/mol (simple calculation by NIST; no Washburn corrections) |
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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
Tboil | 330. ± 30. | K | AVG | N/A | Average of 7 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 185.5 | K | N/A | Timmermans, 1922 | Uncertainty assigned by TRC = 0.4 K; TRC |
Tfus | 184.65 | K | N/A | Moureu, Boutaric, et al., 1920 | Uncertainty assigned by TRC = 1. K; TRC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
32.3 | 265. | A | Stephenson and Malanowski, 1987 | Based on data from 250. to 306. K.; AC |
33.5 | 223. | A | Stephenson and Malanowski, 1987 | Based on data from 208. to 326. K. See also Stull, 1947.; AC |
30.9 | 314. | N/A | Markovnik, Sachek, et al., 1979 | Based on data from 304. to 325. K.; AC |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
208.7 to 325.7 | 4.11586 | 1167.888 | -41.56 | Stull, 1947 | Coefficents calculated by NIST from author's data. |
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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias
Data compiled as indicated in comments:
LL - Sharon G. Lias and Joel F. Liebman
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 C3H4O+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 10.11 ± 0.01 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 797.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 765.1 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
Ionization energy determinations
IE (eV) | Method | Reference | Comment |
---|---|---|---|
10.10 | CI | Ohno, Okamura, et al., 1995 | LL |
10.1 | PE | Bock, Mohmand, et al., 1982 | LBLHLM |
10.1 | PE | Von Niessen, Bieri, et al., 1980 | LLK |
10.11 | PE | Van Dam and Oskam, 1978 | LLK |
10.11 | PE | Masclet and Mouvier, 1978 | LLK |
10.13 | PE | Katrib and Rabalais, 1973 | LLK |
10.14 ± 0.06 | EI | Reed and Thornley, 1958 | RDSH |
10.10 ± 0.01 | PI | Watanabe, 1957 | RDSH |
10.103 ± 0.006 | S | Walsh, 1945 | RDSH |
10.15 | PE | Schweig, Vermeer, et al., 1974 | Vertical value; LLK |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
CHO+ | 13.30 ± 0.10 | C2H3 | EI | Haney and Franklin, 1969 | RDSH |
C2H3+ | 13.64 | CHO? | EI | Haney and Franklin, 1969 | RDSH |
IR Spectrum
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Data compiled by: Coblentz Society, Inc.
- GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 2 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1333, 10% IN CS2 FOR 1333-450 CM-1); DOW KBr FOREPRISM-GRATING; DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 cm-1 resolution
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
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 | NIST Mass Spectrometry Data Center, 1990. |
NIST MS number | 114921 |
UV/Visible spectrum
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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Spectrum
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Additional Data
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Source | Cottee and Timmons, 1966 |
---|---|
Owner | INEP CP RAS, NIST OSRD Collection (C) 2007 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
Origin | INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS |
Source reference | RAS UV No. 19941 |
Instrument | Unicam SP 700 |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Thermodynamics Research Center, 1997
Thermodynamics Research Center,
Selected Values of Properties of Chemical Compounds., Thermodynamics Research Center, Texas A&M University, College Station, Texas, 1997. [all data]
Compton D.A.C., 1977
Compton D.A.C.,
Values for the gas-phase thermodynamic functions of conjugated compounds existing as a mixture of conformers,
J. Chem. Soc. Perkin Trans. 2, 1977, 1307-1311. [all data]
Anjaneyulu Y., 1988
Anjaneyulu Y.,
Thermodynamic functions of some acryl derivatives,
J. Indian Chem. Soc., 1988, 65, 400-403. [all data]
Moureu and Boutaric, 1920
Moureu, C.; Boutaric, A.,
Some physico-chemical constants of acrylic acid,
J. Chim. Phys., 1920, 18, 348-352. [all data]
Timmermans, 1922
Timmermans, J.,
Investigation of the Freezing Point of Organic Substances VII,
Bull. Soc. Chim. Belg., 1922, 31, 389. [all data]
Moureu, Boutaric, et al., 1920
Moureu, C.; Boutaric, A.; Dufraisse, C.,
Some Physical Chemical Constants of Acrolein,
J. Chim. Phys. Phys.-Chim. Biol., 1920, 18, 333-47. [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]
Stull, 1947
Stull, Daniel R.,
Vapor Pressure of Pure Substances. Organic and Inorganic Compounds,
Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022
. [all data]
Markovnik, Sachek, et al., 1979
Markovnik, V.S.; Sachek, A.I.; Peshchenko, A.D.; Shvaro, O.V.; Andreevskii, D.N.; Olizarevich, N.M.,
Termodin. Org. Soedin., 1979, 107. [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]
Ohno, Okamura, et al., 1995
Ohno, K.; Okamura, K.; Yamakado, H.; Hoshino, S.; Takami, T.; Yamauchi, M.,
Penning ionization of HCHO, CH2CH2, and CH2CHCHO by collision with He*(2 3S) metastable atoms,
J. Phys. Chem., 1995, 99, 14247. [all data]
Bock, Mohmand, et al., 1982
Bock, H.; Mohmand, S.; Hirabayashi, T.; Semkow, A.,
Thioacrolein: Das stabilste C3H4S-Isomers und sein PE-spektroskopischer Nachweis in der gasphase,
Chem. Ber., 1982, 115, 1339. [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]
Van Dam and Oskam, 1978
Van Dam, H.; Oskam, A.,
He(I) and He(II) photoelectron spectra of some substituted ethylenes,
J. Electron Spectrosc. Relat. Phenom., 1978, 13, 273. [all data]
Masclet and Mouvier, 1978
Masclet, P.; Mouvier, G.,
Etude par spectrometrie photoelectronique d'aldehydes et de cetones ethyleniques conjugues,
J. Electron Spectrosc. Relat. Phenom., 1978, 14, 77. [all data]
Katrib and Rabalais, 1973
Katrib, A.; Rabalais, J.W.,
Electronic interaction between the vinyl group and its substituents,
J. Phys. Chem., 1973, 77, 2358. [all data]
Reed and Thornley, 1958
Reed, R.I.; Thornley, M.B.,
Studies in electron impact methods. Part 5. Acetaldehyde, acrolein, benzaldehyde, and propionaldehyde,
J. Chem. Soc. Faraday Trans., 1958, 54, 949. [all data]
Watanabe, 1957
Watanabe, K.,
Ionization potentials of some molecules,
J. Chem. Phys., 1957, 26, 542. [all data]
Walsh, 1945
Walsh, A.D.,
The absorption spectra of acrolein, crotonaldehyde and mesityl oxide in the vacuum ultra-violet,
J. Chem. Soc. Faraday Trans., 1945, 41, 498. [all data]
Schweig, Vermeer, et al., 1974
Schweig, A.; Vermeer, H.; Weidner, U.,
A photoelectron spectroscopic study of keto-enol tautomerism in acetylacetones - a new application of photoelectron spectroscopy,
Chem. Phys. Lett., 1974, 26, 229. [all data]
Haney and Franklin, 1969
Haney, M.A.; Franklin, J.L.,
Excess energies in mass spectra of some oxygen-containing organic compounds,
J. Chem. Soc. Faraday Trans., 1969, 65, 1794. [all data]
Cottee and Timmons, 1966
Cottee, F.H.; Timmons, C.J.,
UV atlas of organic compounds, 1966, 1, B3/8. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas IE (evaluated) Recommended ionization energy Tboil Boiling point Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔvapH Enthalpy of vaporization - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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