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2-Propenal

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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
35.1950.Thermodynamics Research Center, 1997p=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)).
40.82100.
47.03150.
54.57200.
66.98273.15
71.28298.15
71.59300.
87.72400.
101.33500.
112.42600.
121.45700.
128.9800.
135.0900.
140.21000.
144.61100.
148.31200.
151.41300.
154.11400.
156.41500.

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
Deltacliquid-1632.kJ/molCcbMoureu and Boutaric, 1920Corresponding «DELTA»fliquid = -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
Tboil330. ± 30.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus186.15KN/AAnonymous, 1968TRC
Tfus185.5KN/ATimmermans, 1922Uncertainty assigned by TRC = 0.4 K; TRC
Tfus184.65KN/AMoureu, Boutaric, et al., 1920Uncertainty assigned by TRC = 1. K; TRC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
32.3265.AStephenson and Malanowski, 1987Based on data from 250. - 306. K.; AC
33.5223.AStephenson and Malanowski, 1987Based on data from 208. - 326. K. See also Stull, 1947.; AC
30.9314.N/AMarkovnik, Sachek, et al., 1979Based on data from 304. - 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 - 325.74.115861167.888-41.56Stull, 1947Coefficents calculated by NIST from author's data.

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
8.1 XN/A 
7.45100.MN/A 
8.2 XN/AValue given here as quoted by missing citation.
10.3800.XN/A 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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:
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 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)797.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity765.1kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
10.10CIOhno, Okamura, et al., 1995LL
10.1PEBock, Mohmand, et al., 1982LBLHLM
10.1PEVon Niessen, Bieri, et al., 1980LLK
10.11PEVan Dam and Oskam, 1978LLK
10.11PEMasclet and Mouvier, 1978LLK
10.13PEKatrib and Rabalais, 1973LLK
10.14 ± 0.06EIReed and Thornley, 1958RDSH
10.10 ± 0.01PIWatanabe, 1957RDSH
10.103 ± 0.006SWalsh, 1945RDSH
10.15PESchweig, Vermeer, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHO+13.30 ± 0.10C2H3EIHaney and Franklin, 1969RDSH
C2H3+13.64CHO?EIHaney and Franklin, 1969RDSH

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, Vibrational and/or electronic energy levels, 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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Mass 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

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, 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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis 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

Vibrational and/or electronic energy levels

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law 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: Takehiko Shimanouchi

Symmetry:   Cs     Symmetry Number sigma = 1


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a' 1 CH2 a-str 3103  C 3103 M gas
a' 2 CH(beta) str 3028  D 3028 M sln.
a' 3 CH2 s-str 3000  D 3000 M gas
a' 4 CH(alpha) str 2800  C 2800 S gas
a' 5 CO str 1724  C 1724 VS gas
a' 6 C=C str 1625  C 1625 M gas
a' 7 CH2 scis 1420  C 1420 S gas
a' 8 CH(alpha) ip-bend 1360  C 1360 M gas
a' 9 CH(beta) ip-bend 1275  C 1275 W gas
a' 10 C-C str 1158  C 1158 S gas
a' 11 CH2 rock 912  C 912 S gas
a' 12 CCO deform 564  C 564 M gas
a' 13 CCC bend 327  C 327 M gas
a 14 CH(beta) op-bend 993  B 993 S gas
a 15 CH(alpha) op-bend 980  E CF
a 16 CH2 wag 959  B 959 S gas
a 17 CH2 twist 593  C 593 S gas
a 18 CC torsion 157  C 157 M gas

Source: Shimanouchi, 1972

Notes

VSVery strong
SStrong
MMedium
WWeak
CFCalculated frequency
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, 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]

Anonymous, 1968
Anonymous, X., Chemicals and Plastics Physical Properties, 1968, Union Carbide Corp., product bulletin, 1968. [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]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References