Propanal

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Gas phase thermochemistry data

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 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
Δfgas-188.7 ± 0.75kJ/molCmWiberg, Crocker, et al., 1991Heat of hydrogenation; ALS
Δfgas-186.0 ± 1.5kJ/molEqkConnett, 1972At 473-524 K; ALS
Δfgas-190.6 ± 0.88kJ/molChydBuckley and Cox, 1967ALS
Δfgas-192.kJ/molCcbTjebbes, 1962ALS
Quantity Value Units Method Reference Comment
gas304.4 ± 1.6J/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 (J/mol*K) Temperature (K) Reference Comment
77.50273.15Chao 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
80.73 ± 0.10298.15
80.98300.
96.39400.
112.90500.
128.50600.
142.60700.
155.20800.
166.40900.
176.301000.
185.101100.
192.901200.
199.801300.
206.101400.
211.701500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
84.53325.04Counsell J.F., 1972GT
88.39350.07
92.22374.50

Phase change data

Go To: Top, Gas phase thermochemistry 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 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 38 out of 40 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus180. ± 20.KAVGN/AAverage of 6 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, 1977Uncertainty assigned by TRC = 0.1 K; TRC
Ttriple171.32KN/AKorkhov and Vasil'ev, 1977Uncertainty 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
Pc52.60barN/AGude and Teja, 1994Uncertainty assigned by TRC = 0.60 bar; by the flow method; TRC
Pc52.70barN/AGude and Teja, 1994Uncertainty assigned by TRC = 1.00 bar; by sealed ampule; TRC
Pc52.70barN/ATeja and Rosenthal, 1990Uncertainty assigned by TRC = 1.00 bar; TRC
Pc68.6983barN/ABougard and Jadot, 1977source of data not clear; TRC
Pc68.6984barN/ASvoboda, Vesely, et al., 1977Uncertainty assigned by TRC = 2.026 bar; TRC
Quantity Value Units Method Reference Comment
ρc4.91mol/lN/AAnselme and Teja, 1990Uncertainty assigned by TRC = 0.09 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap29.7 ± 0.3kJ/molAVGN/AAverage of 11 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
28.31321.1N/AMajer and Svoboda, 1985 
28.320321.08N/AKorkhov and Vasil'ev, 1977, 2DH
30.3305.AStephenson and Malanowski, 1987Based on data from 290. to 322. K. See also Dykyj, 1970.; AC
31.9265.EBStephenson and Malanowski, 1987Based on data from 250. to 330. K. See also Smith and Bonner, 1951.; AC
31.5278.N/AKim and Kim, 1977Based on data from 263. to 373. K.; AC
30.5301.N/AAmbrose and Sprake, 1974Based on data from 286. to 321. K.; AC
28.3321.N/ACounsell and Lee, 1972AC
29.4303.N/ACounsell and Lee, 1972AC
30.3286.N/ACounsell and Lee, 1972AC

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 321.44.480.2676496.2Majer and Svoboda, 1985 

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
8.590171.32Korkhov and Vasil'ev, 1977, 2DH
8.59171.3Domalski 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:


Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Phase change data, 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 ± 0.01eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)786.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity754.0kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Reference Comment
0.000999 ± 0.000087Hammer, Diri, et al., 2003B

Ionization energy determinations

IE (eV) Method Reference Comment
9.96PITraeger, 1985LBLHLM
9.96PITraeger, 1985, 2LBLHLM
9.82 ± 0.14EIEl-Sherbini, Allam, et al., 1981LLK
9.95PIStaley, Wieting, et al., 1977LLK
9.953 ± 0.005PEHernandez, Masclet, et al., 1977LLK
9.99PETam, Yee, et al., 1974LLK
9.97 ± 0.01PECocksey, Eland, et al., 1971LLK
9.94PEDewar and Worley, 1969RDSH
9.98 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
9.96PEBenoit and Harrison, 1977Vertical value; LLK
9.85PEKimura, Katsumata, et al., 1975Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CHO+11.79C2H5PITraeger, 1985LBLHLM
C2H3O+12.3 ± 0.05CH3EIBurgers and Holmes, 1982LBLHLM
C2H3O+10.79CH3PIStaley, Wieting, et al., 1977LLK
C3H5O+10.18HPITraeger, 1985, 2LBLHLM

De-protonation reactions

C3H5O- + Hydrogen cation = Propanal

By formula: C3H5O- + H+ = C3H6O

Quantity Value Units Method Reference Comment
Δr1528. ± 8.8kJ/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1531. ± 10.kJ/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Δr1501. ± 8.4kJ/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Δr1504. ± 8.4kJ/molIMRECumming and Kebarle, 1978gas phase; B

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, 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]

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, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, References