2-Pentanone, 3-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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-67.90 ± 0.32kcal/molCcbDubois and Herzog, 1972ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
43.609 ± 0.065395.25von Geiseler G., 1973GT
43.910 ± 0.067399.65
44.209 ± 0.067403.75
44.780 ± 0.067411.35
45.091 ± 0.067416.25

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
Tboil390. ± 2.KAVGN/AAverage of 20 values; Individual data points
Quantity Value Units Method Reference Comment
Tc571.9KN/AMajer and Svoboda, 1985 
Quantity Value Units Method Reference Comment
Δvap9.701kcal/molN/AMajer and Svoboda, 1985 
Δvap9.92kcal/molAStephenson and Malanowski, 1987Based on data from 283. to 395. K.; AC
Δvap9.85kcal/molN/AAmbrose, Ellender, et al., 1975Based on data from 283. to 457. K.; AC

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
391.20.997Aldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
8.164390.6N/AMajer and Svoboda, 1985 
9.51301.AStephenson and Malanowski, 1987Based on data from 286. to 400. K.; AC
8.72400.AStephenson and Malanowski, 1987Based on data from 385. to 455. K.; AC

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) β Tc (K) Reference Comment
348. to 390.14.0.2984571.9Majer and Svoboda, 1985 

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

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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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
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

Quantity Value Units Method Reference Comment
IE (evaluated)9.21 ± 0.01eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.20 ± 0.05EIBouchoux, Flammang, et al., 1984LBLHLM
9.22EIHolmes, Fingas, et al., 1981LLK
9.209 ± 0.005PEHernandez, Masclet, et al., 1977LLK
9.69EIHatada and Hirota, 1965RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H8O+9.52C2H4EIHolmes and Lossing, 1980LLK
C4H9+10.78 ± 0.05CH3COEIHolmes and Lossing, 1984LBLHLM

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Dubois and Herzog, 1972
Dubois, J.-E.; Herzog, H., Heats of formation of aliphatic ketones: Structure correlation based on environment treatment, J. Chem. Soc. Chem. Commun., 1972, 932-933. [all data]

von Geiseler G., 1973
von Geiseler G., The heat capacity and the heat of vaporization of isomeric butylmethylketones and propylacetates, Z. Phys. Chem. (Leipzig), 1973, 252, 170-176. [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]

Ambrose, Ellender, et al., 1975
Ambrose, D.; Ellender, J.H.; Lees, E.B.; Sprake, C.H.S.; Townsend, R., Thermodynamic properties of organic oxygen compounds XXXVIII. Vapour pressures of some aliphatic ketones, The Journal of Chemical Thermodynamics, 1975, 7, 5, 453-472, https://doi.org/10.1016/0021-9614(75)90275-X . [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Bouchoux, Flammang, et al., 1984
Bouchoux, G.; Flammang, R.; Hoppilliard, Y.; Jaudon, P.; Maquestiau, A.; Meyrant, P., Mecanismes de formation des ions [C5H9O]+ a partir des cetones [CH3COC4H9]+, Spectroscopy Ottawa, 1984, 3, 1. [all data]

Holmes, Fingas, et al., 1981
Holmes, J.L.; Fingas, M.; Lossing, F.P., Towards a general scheme for estimating the heats of formation of organic ions in the gas phase. Part I. Odd-electron cations, Can. J. Chem., 1981, 59, 80. [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]

Hatada and Hirota, 1965
Hatada, M.; Hirota, K., The ionization and dissociation of aliphatic ketones under electron impact. II. Methyl-sec-butylketone and methyl-tert-butylketone, Z. Physik. Chem. (Frankfurt), 1965, 44, 328. [all data]

Holmes and Lossing, 1980
Holmes, J.L.; Lossing, F.P., Gas-phase heats of formation of keto and enol ions of carbonyl compounds., J. Am. Chem. Soc., 1980, 102, 1591. [all data]

Holmes and Lossing, 1984
Holmes, J.L.; Lossing, F.P., Heats of formation of organic radicals from appearance energies, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 113. [all data]


Notes

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