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Propanal

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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Deltafgas-45.09 ± 0.18kcal/molCmWiberg, Crocker, et al., 1991Heat of hydrogenation; ALS
Deltafgas-44.46 ± 0.36kcal/molEqkConnett, 1972At 473-524 K; ALS
Deltafgas-45.55 ± 0.21kcal/molChydBuckley and Cox, 1967ALS
Deltafgas-45.9kcal/molCcbTjebbes, 1962ALS
Quantity Value Units Method Reference Comment
gas72.75 ± 0.38cal/mol*KN/AConnett, 1972This value was determined from the equilibrium measurements using improved experimental techniques. It agrees with values obtained by statistical mechanics. Earlier the value of 293.8(1.3) J/mol*K was obtained from equilibrium study [ Buckley E., 1967].; GT

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
18.52273.15Chao J., 1986p=1 bar. The values of thermodynamic functions of [ Frankiss S.G., 1974] were adopted by [ Chao J., 1986]. [ Chermin, 1961, Vasilev I.A., 1966] calculated the thermodynamic functions of the cis isomer only.; GT
19.29 ± 0.024298.15
19.35300.
23.04400.
26.984500.
30.712600.
34.082700.
37.094800.
39.771900.
42.1371000.
44.2401100.
46.1041200.
47.7531300.
49.2591400.
50.5981500.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
20.20325.04Counsell J.F., 1972GT
21.13350.07
22.04374.50

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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Deltafliquid-52.18 ± 0.15kcal/molCmWiberg, Crocker, et al., 1991Heat of hydrogenation; ALS
Deltafliquid-51.55 ± 0.36kcal/molEqkConnett, 1972At 473-524 K; ALS
Deltafliquid-52.64 ± 0.23kcal/molChydBuckley and Cox, 1967ALS
Deltafliquid-52.95 ± 0.18kcal/molCcbTjebbes, 1962ALS
Quantity Value Units Method Reference Comment
Deltacliquid-434.16 ± 0.18kcal/molCcbTjebbes, 1962Corresponding «DELTA»fliquid = -52.94 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid50.88cal/mol*KN/AKorkhov and Vasil'ev, 1977DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
38.03298.15Korkhov and Vasil'ev, 1977T = 15 to 335 K.; DH
32.19298.von Reis, 1881T = 288 to 328 K.; DH

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
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
Tboil322. ± 2.KAVGN/AAverage of 39 out of 41 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus180. ± 20.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple171.32KN/AVasil'ev and Petrov, 1984Uncertainty assigned by TRC = 0.01 K; TRC
Ttriple171.15KN/AKorkhov and Vasil'ev, 1977, 2Uncertainty assigned by TRC = 0.1 K; TRC
Ttriple171.32KN/AKorkhov and Vasil'ev, 1977, 2Uncertainty assigned by TRC = 0.05 K; TRC
Quantity Value Units Method Reference Comment
Tc600. ± 200.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Pc51.91atmN/AGude and Teja, 1994Uncertainty assigned by TRC = 0.59 atm; by the flow method; TRC
Pc52.01atmN/AGude and Teja, 1994Uncertainty assigned by TRC = 0.987 atm; by sealed ampule; TRC
Pc52.01atmN/ATeja and Rosenthal, 1990Uncertainty assigned by TRC = 0.987 atm; TRC
Pc67.8000atmN/ABougard and Jadot, 1977source of data not clear; TRC
Pc67.8000atmN/ASvoboda, Vesely, et al., 1977Uncertainty assigned by TRC = 2.000 atm; TRC
Quantity Value Units Method Reference Comment
rhoc4.91mol/lN/AAnselme and Teja, 1990Uncertainty assigned by TRC = 0.09 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap7.10 ± 0.07kcal/molAVGN/AAverage of 11 values; Individual data points

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
6.766321.1N/AMajer and Svoboda, 1985 
6.7686321.08N/AKorkhov and Vasil'ev, 1977DH
7.24305.AStephenson and Malanowski, 1987Based on data from 290. - 322. K. See also Dykyj, 1970.; AC
7.62265.EBStephenson and Malanowski, 1987Based on data from 250. - 330. K. See also Smith and Bonner, 1951.; AC
7.53278.N/AKim and Kim, 1977Based on data from 263. - 373. K.; AC
7.29301.N/AAmbrose and Sprake, 1974Based on data from 286. - 321. K.; AC
6.76321.N/ACounsell and Lee, 1972AC
7.03303.N/ACounsell and Lee, 1972AC
7.24286.N/ACounsell and Lee, 1972AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kcal/mol) beta Tc (K) Reference Comment
286. - 321.10.630.2676496.2Majer and Svoboda, 1985 

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.053171.32Korkhov and Vasil'ev, 1977DH
2.05171.3Domalski and Hearing, 1996AC

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:


Reaction 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 as indicated in comments:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

C3H5O- + Hydrogen cation = Propanal

By formula: C3H5O- + H+ = C3H6O

Quantity Value Units Method Reference Comment
Deltar365.2 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar366.0 ± 2.4kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar358.7 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar359.4 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B

Propanal + Hydrogen = 1-Propanol

By formula: C3H6O + H2 = C3H8O

Quantity Value Units Method Reference Comment
Deltar-20.14 ± 0.09kcal/molCmWiberg, Crocker, et al., 1991liquid phase; solvent: Triglyme; Heat of hydrogenation; ALS
Deltar-16.62 ± 0.18kcal/molEqkConnett, 1972gas phase; At 473-524 K; ALS
Deltar-15.72 ± 0.16kcal/molChydBuckley and Cox, 1967gas phase; ALS

Nitric oxide anion + Propanal = (Nitric oxide anion bullet Propanal)

By formula: NO- + C3H6O = (NO- bullet C3H6O)

Quantity Value Units Method Reference Comment
Deltar38.1kcal/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978, ref. to PA(NH3)=208. kcal/mol; M

(C3H7O- bullet 4294967295Propanal) + Propanal = C3H7O-

By formula: (C3H7O- bullet 4294967295C3H6O) + C3H6O = C3H7O-

Quantity Value Units Method Reference Comment
Deltar41.0 ± 2.2kcal/molN/ABartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

Magnesium ion (1+) + Propanal = (Magnesium ion (1+) bullet Propanal)

By formula: Mg+ + C3H6O = (Mg+ bullet C3H6O)

Quantity Value Units Method Reference Comment
Deltar65. ± 5.kcal/molICROperti, Tews, et al., 1988gas phase; switching reaction,Thermochemical ladder(Mg+)CH3OH; M

Propane, 1,1-dimethoxy- + Water = Propanal + 2Methyl Alcohol

By formula: C5H12O2 + H2O = C3H6O + 2CH4O

Quantity Value Units Method Reference Comment
Deltar8.999 ± 0.017kcal/molEqkWiberg and Squires, 1981liquid phase; ALS

Propylene oxide = Propanal

By formula: C3H6O = C3H6O

Quantity Value Units Method Reference Comment
Deltar-23.6kcal/molEqkPolkovnikova and Lapiclus, 1974gas phase; At 300 K; ALS

Propanal = 2-Propen-1-ol

By formula: C3H6O = C3H6O

Quantity Value Units Method Reference Comment
Deltar-7.7kcal/molEqkPolkovnikova and Lapiclus, 1974gas phase; At 300 K; ALS

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry 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 by: Coblentz Society, Inc.

Gas Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner COBLENTZ SOCIETY
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CHEMICAL COMPANY
Source reference COBLENTZ NO. 8785
Date 1964
Name(s) propionaldehyde
PROPIONALDEHYDE
State GAS (100 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg)
Instrument DOW KBr FOREPRISM-GRATING
Instrument parameters GRATING CHANGED AT 5.0, 7.5, 15.0 MICRON
SPECTRAL CONTAMINATION DUE TO H2O IN THE 1600 CM-1 REGION.
ABSORPTION DUE TO CCl4 AT 797 AND 780 CM-1.
Path length 5 CM
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS)

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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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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, 1998.
NIST MS number 291282

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.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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.

Wiberg, Crocker, et al., 1991
Wiberg, K.B.; Crocker, L.S.; Morgan, K.M., Thermochemical studies of carbonyl compounds. 5. Enthalpies of reduction of carbonyl groups, J. Am. Chem. Soc., 1991, 113, 3447-3450. [all data]

Connett, 1972
Connett, J.E., Chemical equilibria. 5. Measurement of equilibrium constants for the dehydrogenation of propanol by a vapour flow technique, J. Chem. Thermodyn., 1972, 4, 233-237. [all data]

Buckley and Cox, 1967
Buckley, E.; Cox, J.D., Chemical equilibria. Part 2.-Dehydrogenation of propanol and butanol, Trans. Faraday Soc., 1967, 63, 895-901. [all data]

Tjebbes, 1962
Tjebbes, J., Heats of combustion of propanal and 2-methyl propanal, Acta Chem. Scand., 1962, 16, 953-857. [all data]

Buckley E., 1967
Buckley E., Chemical equilibria. Part 2. Dehydrogenation of propanol and butanol, Trans. Faraday Soc., 1967, 63, 895-901. [all data]

Chao J., 1986
Chao J., Thermodynamic properties of key organic oxygen compounds in the carbon range C1 to C4. Part 2. Ideal gas properties, J. Phys. Chem. Ref. Data, 1986, 15, 1369-1436. [all data]

Frankiss S.G., 1974
Frankiss S.G., Thermodynamic properties of organic oxygen compounds. Part 36. Chemical thermodynamic properties of propanal, J. Chem. Soc. Faraday Trans. 2, 1974, 70, 1516-1521. [all data]

Chermin, 1961
Chermin, H.A.G., Thermo data for petrochemicals. Part 27: Gaseous normal aldehydes. The important thermo properties are presented for all the gaseous normal aldehydes from formaldehyde through decaldehyde, Pet. Refin., 1961, 40, 181-184. [all data]

Vasilev I.A., 1966
Vasilev I.A., Thermodynamic functions of propionaldehyde, Zh. Fiz. Khim., 1966, 40, 842-847. [all data]

Counsell J.F., 1972
Counsell J.F., Thermodynamic properties of organic oxygen compounds. 30. Vapor heat capacity and enthalpy of vaporization of propanal, J. Chem. Thermodyn., 1972, 4, 915-917. [all data]

Korkhov and Vasil'ev, 1977
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]

von Reis, 1881
von Reis, M.A., Die specifische Wärme flüssiger organischer Verbindungen und ihre Beziehung zu deren Moleculargewicht, Ann. Physik [3], 1881, 13, 447-464. [all data]

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, 2
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]

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]

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]

Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S., Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes, J. Am. Chem. Soc., 1981, 103, 2791. [all data]

Farid and McMahon, 1978
Farid, R.; McMahon, T.B., Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0 . [all data]

Operti, Tews, et al., 1988
Operti, L.; Tews, E.C.; Freiser, B.S., Determination of Gas-Phase Ligand Binding Energies to Mg+ by FTMS Techniques, J. Am. Chem. Soc., 1988, 110, 12, 3847, https://doi.org/10.1021/ja00220a020 . [all data]

Wiberg and Squires, 1981
Wiberg, K.B.; Squires, R.R., Thermochemical studies of carbonyl reactions. 2. Steric effects in acetal and ketal hydrolysis, J. Am. Chem. Soc., 1981, 103, 4473-4478. [all data]

Polkovnikova and Lapiclus, 1974
Polkovnikova, A.G.; Lapiclus, V.L., Calculation of the equilibrium and heat of isomerization of propylene oxide on a lithium phosphate catalyst, Neftekhimiya, 1974, 14, 113-115. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), References