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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

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry 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
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

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

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry 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]

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]

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, Reaction thermochemistry data, References