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Propanal, 2-methyl-

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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
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas-215.8 ± 1.5kJ/molCmWiberg, Crocker, et al., 1991ALS
Deltafgas-216.4kJ/molN/AGubareva and Gerasimov, 1990Value computed using «DELTA»fHliquid° value of -247.9±0.7 kj/mol from Gubareva and Gerasimov, 1990 and «DELTA»vapH° value of 31.5 kj/mol from Connett, 1975.; DRB
Deltafgas-215.7 ± 1.3kJ/molEqkConnett, 1975Heat of dehydrogenation; ALS
Deltafgas-218.kJ/molCcbTjebbes, 1962ALS

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
Deltafliquid-247.3 ± 0.92kJ/molCmWiberg, Crocker, et al., 1991 
Deltafliquid-247.9 ± 0.7kJ/molCcbGubareva and Gerasimov, 1990 
Deltafliquid-247.2 ± 1.3kJ/molEqkConnett, 1975Heat of dehydrogenation
Deltafliquid-250.2 ± 0.75kJ/molCcbTjebbes, 1962 
Quantity Value Units Method Reference Comment
Deltacliquid-2469.4 ± 0.7kJ/molCcbGubareva and Gerasimov, 1990Corresponding «DELTA»fliquid = -248.0 kJ/mol (simple calculation by NIST; no Washburn corrections)
Deltacliquid-2467.2 ± 0.75kJ/molCcbTjebbes, 1962Corresponding «DELTA»fliquid = -250.2 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, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Tboil336. ± 2.KAVGN/AAverage of 25 out of 28 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus201.00KN/ATjebbes, 1962, 2Uncertainty assigned by TRC = 0.5 K; TRC
Tfus207.3KN/AAnonymous, 1958Uncertainty assigned by TRC = 2. K; TRC
Tfus207.3KN/AAnonymous, 1956Uncertainty assigned by TRC = 2. K; TRC
Tfus145.KN/ACook, 1952Uncertainty assigned by TRC = 3. K; TRC
Tfus207.3KN/ATimmermans, 1922Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Deltavap32.0 ± 0.9kJ/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
31.4318.N/AEng and Sandler, 1984Based on data from 313. - 324. K.; AC
31.8324.N/ABrazhnikov, Peshchenko, et al., 1976Based on data from 309. - 337. K.; AC
33.4340.EBWojtasinski, 1963Based on data from 333. - 347. 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
286.08 - 336.003.873951060.141-63.196Seprakova, Paulech, et al., 1959Coefficents 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:


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

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

C4H7O- + Hydrogen cation = Propanal, 2-methyl-

By formula: C4H7O- + H+ = C4H8O

Quantity Value Units Method Reference Comment
Deltar1535. ± 13.kJ/molD-EAAlconcel, Deyerl, et al., 2001gas phase; B
Quantity Value Units Method Reference Comment
Deltar1504. ± 13.kJ/molH-TSAlconcel, Deyerl, et al., 2001gas phase; B

Hydrogen + Propanal, 2-methyl- = 1-Propanol, 2-methyl-

By formula: H2 + C4H8O = C4H10O

Quantity Value Units Method Reference Comment
Deltar-87.4 ± 0.3kJ/molCmWiberg, Crocker, et al., 1991liquid phase; ALS
Deltar-68.1 ± 0.9kJ/molEqkConnett, 1975gas phase; Heat of dehydrogenation; ALS

(CAS Reg. No. 35730-34-8 bullet 4294967295Propanal, 2-methyl-) + Propanal, 2-methyl- = CAS Reg. No. 35730-34-8

By formula: (CAS Reg. No. 35730-34-8 bullet 4294967295C4H8O) + C4H8O = CAS Reg. No. 35730-34-8

Quantity Value Units Method Reference Comment
Deltar176. ± 9.2kJ/molN/ABartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B

1-Propanol, 2-methyl- = Hydrogen + Propanal, 2-methyl-

By formula: C4H10O = H2 + C4H8O

Quantity Value Units Method Reference Comment
Deltar68.1 ± 0.9kJ/molEqkConnett, 1975gas phase; Heat of dehydrogenation; ALS

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

By formula: C6H14O2 + H2O = 2CH4O + C4H8O

Quantity Value Units Method Reference Comment
Deltar36.39 ± 0.067kJ/molEqkWiberg and Squires, 1981liquid phase; ALS

Water + Propanal, 2-methyl- = 1,1-Propanediol, 2-methyl-

By formula: H2O + C4H8O = C4H10O2

Quantity Value Units Method Reference Comment
Deltar-23.kJ/molEqkGreen and Hine, 1973liquid phase; ALS

3Propanal, 2-methyl- = 1,3,5-Trioxane, 2,4,6-tripropyl-

By formula: 3C4H8O = C12H24O3

Quantity Value Units Method Reference Comment
Deltar-28.47kJ/molEqkOgorodnikov, Katsnel'son, et al., 1990liquid phase; PMR; ALS

Isobutylene epoxide = Propanal, 2-methyl-

By formula: C4H8O = C4H8O

Quantity Value Units Method Reference Comment
Deltar-86.19kJ/molKinFarberov, Bondarenko, et al., 1984liquid phase; ALS

Gas phase ion energetics data

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 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 C4H8O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.71 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)797.3kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity765.5kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.72PITraeger and McAdoo, 1986LBLHLM
9.705 ± 0.005PEHernandez, Masclet, et al., 1977LLK
9.69 ± 0.01PECocksey, Eland, et al., 1971LLK
9.74 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH
9.82PETam, Yee, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2H3O+10.29C2H5PITraeger and McAdoo, 1986LBLHLM

De-protonation reactions

C4H7O- + Hydrogen cation = Propanal, 2-methyl-

By formula: C4H7O- + H+ = C4H8O

Quantity Value Units Method Reference Comment
Deltar1535. ± 13.kJ/molD-EAAlconcel, Deyerl, et al., 2001gas phase; B
Quantity Value Units Method Reference Comment
Deltar1504. ± 13.kJ/molH-TSAlconcel, Deyerl, et al., 2001gas phase; B

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction 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 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 291424

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References

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

Gubareva and Gerasimov, 1990
Gubareva, A.I.; Gerasimov, P.A., Physicochemical properties of isobutyraldehyde, J. Appl. Chem. USSR, 1990, 63, 844-846. [all data]

Connett, 1975
Connett, J.E., Chemical equilibria 6. Measurement of equilibrium constants for the dehydrogenation of 2-methylpropan-1-ol by a vapour-flow technique, J. Chem. Thermodyn., 1975, 7, 1159-1162. [all data]

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

Tjebbes, 1962, 2
Tjebbes, J., Acta Chem. Scand., 1962, 16, 953. [all data]

Anonymous, 1958
Anonymous, R., , Am. Pet. Inst. Res. Proj. 45, Ohio State Univ., 1958. [all data]

Anonymous, 1956
Anonymous, R., , Physical Properties of Chemical Substances, Dow Chemical Company, 1956. [all data]

Cook, 1952
Cook, N.C., , Unpublished, Final Rep. Stand. Proj. on Oxygenated Compounds, Penn. State Univ., College Park, PA, 1952. [all data]

Timmermans, 1922
Timmermans, J., Investigation of the Freezing Point of Organic Substances VII, Bull. Soc. Chim. Belg., 1922, 31, 389. [all data]

Eng and Sandler, 1984
Eng, Robert; Sandler, Stanley I., Vapor-liquid equilibria for three aldehyde/hydrocarbon mixtures, J. Chem. Eng. Data, 1984, 29, 2, 156-161, https://doi.org/10.1021/je00036a017 . [all data]

Brazhnikov, Peshchenko, et al., 1976
Brazhnikov, M.M.; Peshchenko, A.D.; Ral'ko, O.V., Zh. Prikl. Khim. (Leningrad), 1976, 49, 1041. [all data]

Wojtasinski, 1963
Wojtasinski, Jerome G., Measurement of Total Pressures for Determining Liquid-Vapor Equilibrium Relations of the Binary System Isobutyraldehyde n-Butyraldehyde., J. Chem. Eng. Data, 1963, 8, 3, 381-385, https://doi.org/10.1021/je60018a028 . [all data]

Seprakova, Paulech, et al., 1959
Seprakova, M.; Paulech, J.; Dykyj, J., Dampfdruck der Butyraldehyde, Chem. Zvesti, 1959, 13, 313-316. [all data]

Alconcel, Deyerl, et al., 2001
Alconcel, L.S.; Deyerl, H.J.; Continetti, R.E., Effects of alkyl substitution on the energetics of enolate anions and radicals, J. Am. Chem. Soc., 2001, 123, 50, 12675-12681, https://doi.org/10.1021/ja0120431 . [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]

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]

Green and Hine, 1973
Green, L.R.; Hine, J., Isobutyraldehyde. The kinetics of acid- and base-catalyzed equilibrations in water, J. Org. Chem., 1973, 38, 2801-28. [all data]

Ogorodnikov, Katsnel'son, et al., 1990
Ogorodnikov, A.L.; Katsnel'son, M.G.; Pinson, V.V.; Levin, Yu.V., Study of thermodynamic characteristics of a butyraldehyde-cyclic trimer system, Zh. Prikl. Khim. (Leningrad), 1990, 63, 1340-1343. [all data]

Farberov, Bondarenko, et al., 1984
Farberov, M.I.; Bondarenko, A.V.; Tsilyurik, T.V.; Srednev, S.S.; Shutova, I.A., Epoxidation of isobutene with organic hydroperoxides, and certain syntheses on this basis, J. Anal. Chem. USSR, 1984, 57, 1915-1919. [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]

Traeger and McAdoo, 1986
Traeger, J.C.; McAdoo, D.J., Decomposition thresholds and associated translational energy releases for eight C4H8O+ isomers, Int. J. Mass Spectrom. Ion Processes, 1986, 68, 35. [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]

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]

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]

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]


Notes

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