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2-Pentanone

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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 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-61.91 ± 0.26kcal/molCcbHarrop, Head, et al., 1970ALS
Quantity Value Units Method Reference Comment
Deltacgas-754.2kcal/molCcbGuinchant, 1918Corresponding «DELTA»fgas = -57.6 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
34.17 ± 0.10369.0Nickerson J.K., 1961GT
36.00 ± 0.11394.0
37.38 ± 0.11414.0
38.72 ± 0.12434.0
39.95 ± 0.12454.0

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-71.05 ± 0.25kcal/molCcbHarrop, Head, et al., 1970ALS
Quantity Value Units Method Reference Comment
Deltacliquid-740.8 ± 0.2kcal/molCcbHarrop, Head, et al., 1970Corresponding «DELTA»fliquid = -71.054 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid65.51cal/mol*KN/AAndon, Counsell, et al., 1968DH
liquid65.110cal/mol*KN/AOetting, 1965DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
44.31298.15Saluja, Peacock, et al., 1979DH
44.24298.15Grolier, Benson, et al., 1975DH
44.05298.15Harrop, Head, et al., 1970DH
44.02298.15Andon, Counsell, et al., 1968T = 10 to 360 K.; DH
44.061298.15Oetting, 1965T = 12 to 330 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
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
Tboil375. ± 1.KAVGN/AAverage of 54 out of 58 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus196. ± 1.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple196.31KN/AAndon, Counsell, et al., 1968, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.04 K; TRC
Ttriple196.29KN/AOetting, 1965, 2Uncertainty assigned by TRC = 0.07 K; TRC
Ttriple196.35KN/AOetting, 1965, 2Uncertainty assigned by TRC = 0.06 K; TRC
Quantity Value Units Method Reference Comment
Tc561.1KN/AMajer and Svoboda, 1985 
Tc561.08KN/AAmbrose, Broderick, et al., 1974Uncertainty assigned by TRC = 0.2 K; TRC
Tc564.0KN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.56 K; TRC
Quantity Value Units Method Reference Comment
Pc36.46atmN/AAmbrose, Broderick, et al., 1974Uncertainty assigned by TRC = 0.20 atm; TRC
Pc38.39atmN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.477 atm; TRC
Quantity Value Units Method Reference Comment
rhoc3.32mol/lN/AKobe, Crawford, et al., 1955Uncertainty assigned by TRC = 0.09 mol/l; TRC
Quantity Value Units Method Reference Comment
Deltavap9.192kcal/molN/AMajer and Svoboda, 1985 
Deltavap9.185kcal/molVUchytilova, Majer, et al., 1983ALS
Deltavap9.18kcal/molCUchytilova, Majer, et al., 1983AC
Deltavap9.15 ± 0.07kcal/molGCCSaluja, Peacock, et al., 1979AC
Deltavap9.18kcal/molN/AAmbrose, Ellender, et al., 1975AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.992375.4N/AMajer and Svoboda, 1985 
8.63351.AStephenson and Malanowski, 1987Based on data from 336. - 422. K.; AC
8.05431.AStephenson and Malanowski, 1987Based on data from 416. - 501. K.; AC
7.96502.AStephenson and Malanowski, 1987Based on data from 487. - 561. K.; AC
8.72344.A,GS,EBStephenson and Malanowski, 1987Based on data from 329. - 385. K. See also Ambrose, Ellender, et al., 1975, Collerson, Counsell, et al., 1965, and Dykyj, 1972.; AC
9.44283.EBMeyer and Wagner, 1966Based on data from 268. - 373. K.; AC
8.63 ± 0.02335.CNickerson, Kobe, et al., 1961AC
8.22 ± 0.02360.CNickerson, Kobe, et al., 1961AC
7.98 ± 0.02375.CNickerson, Kobe, et al., 1961AC
7.84 ± 0.02386.CNickerson, Kobe, et al., 1961AC
7.70 ± 0.02394.CNickerson, Kobe, et al., 1961AC

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
298. - 395.13.240.2844561.1Majer and Svoboda, 1985 

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
329.80 - 384.804.136721311.145-58.457Collerson, Counsell, et al., 1965, 2 
334.87 - 394.574.143281311.315-58.934Nickerson, Kobe, et al., 1961Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Reference Comment
2.5390196.35Oetting, 1965DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
12.93196.35Oetting, 1965DH

Enthalpy of phase transition

DeltaHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.05681110.crystaline, IIcrystaline, IAndon, Counsell, et al., 1968Apparently a typographic error in H in paper; given as 137.7 J/mol.; DH
2.5411196.31crystaline, IliquidAndon, Counsell, et al., 1968DH

Entropy of phase transition

DeltaStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.521110.crystaline, IIcrystaline, IAndon, Counsell, et al., 1968Apparently; DH
12.94196.31crystaline, IliquidAndon, Counsell, et al., 1968DH

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, 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 as indicated in comments:
B - John E. Bartmess
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
RCD - Robert C. Dunbar

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

C5H9O- + Hydrogen cation = 2-Pentanone

By formula: C5H9O- + H+ = C5H10O

Quantity Value Units Method Reference Comment
Deltar367.1 ± 2.1kcal/molTDEqBurkell, Fridgen, et al., 2003gas phase; B
Quantity Value Units Method Reference Comment
Deltar359.6 ± 2.0kcal/molTDEqBurkell, Fridgen, et al., 2003gas phase; B

(CAS Reg. No. 117951-43-6 bullet 42949672952-Pentanone) + 2-Pentanone = CAS Reg. No. 117951-43-6

By formula: (CAS Reg. No. 117951-43-6 bullet 4294967295C5H10O) + C5H10O = CAS Reg. No. 117951-43-6

Quantity Value Units Method Reference Comment
Deltar40.0 ± 2.1kcal/molN/AHaas and Harrison, 1993gas phase; Both metastable and 50 eV collision energy.; B

2,2-Dimethoxypentane + Water = 2-Pentanone + 2Methyl Alcohol

By formula: C7H16O2 + H2O = C5H10O + 2CH4O

Quantity Value Units Method Reference Comment
Deltar4.666 ± 0.014kcal/molCmWiberg and Squires, 1979liquid phase; Heat of hydrolysis; ALS

Sodium ion (1+) + 2-Pentanone = (Sodium ion (1+) bullet 2-Pentanone)

By formula: Na+ + C5H10O = (Na+ bullet C5H10O)

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
24.9298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

2-Pentanol = 2-Pentanone + Hydrogen

By formula: C5H12O = C5H10O + H2

Quantity Value Units Method Reference Comment
Deltar13.1 ± 0.07kcal/molEqkConnett, 1970liquid phase; 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 compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, 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 291264

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.

Harrop, Head, et al., 1970
Harrop, D.; Head, A.J.; Lewis, G.B., Thermodynamic properties of organic oxygen compounds. 22. Enthalpies of combustion of some aliphatic ketones, J. Chem. Thermodyn., 1970, 2, 203-210. [all data]

Guinchant, 1918
Guinchant, M.J., Etude sur la fonction acide dans les derives metheniques et methiniques, Ann. Chem., 1918, 10, 30-84. [all data]

Nickerson J.K., 1961
Nickerson J.K., The thermodynamic properties of the methyl ketone series, J. Phys. Chem., 1961, 65, 1037-1043. [all data]

Andon, Counsell, et al., 1968
Andon, R.J.L.; Counsell, J.F.; Martin, J.F., Thermodynamic properties of organic oxygen compounds. Part XX. The low-temperature heat capacity and entropy of C4 and C5 ketones, J. Chem. Soc. A, 1968, 1894-1897. [all data]

Oetting, 1965
Oetting, F.L., Absolute entropies of the methyl alkyl ketones at 298.15 K, J. Chem. Eng. Data, 1965, 10, 122-125. [all data]

Saluja, Peacock, et al., 1979
Saluja, P.P.S.; Peacock, L.A.; Fuchs, R., Enthalpies of interaction of aliphatic ketones with polar and nonpolar solvents, J. Am. Chem. Soc., 1979, 101, 1958-1962. [all data]

Grolier, Benson, et al., 1975
Grolier, J-P.E.; Benson, G.C.; Picker, P., Simultaneous measurements of heat capacities and densities of organic liquid mixtures-systems containing ketones, J. Chem. Eng. Data, 1975, 20, 243-246. [all data]

Andon, Counsell, et al., 1968, 2
Andon, R.J.L.; Counsell, J.F.; Martin, J.F., Thermodynamic properties of organic oxygen compounds. Part XX. The low- temperature heat capacity and entropy of C4 and C5 ketones., J. Chem. Soc. A, 1968, 1968, 1894-7. [all data]

Oetting, 1965, 2
Oetting, F.L., Absolute Entropies of the Methyl Alkyl Ketones 1t 298.15 K, J. Chem. Eng. Data, 1965, 10, 122-5. [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]

Ambrose, Broderick, et al., 1974
Ambrose, D.; Broderick, B.E.; Townsend, R., The Critical Temperatures and Pressures of Thirty Organic Compounds, J. Appl. Chem. Biotechnol., 1974, 24, 359. [all data]

Kobe, Crawford, et al., 1955
Kobe, K.A.; Crawford, H.R.; Stephenson, R.W., Critical Properties and Vapor Pressures of Some Ketones, Ind. Eng. Chem., 1955, 47, 1767-72. [all data]

Uchytilova, Majer, et al., 1983
Uchytilova, V.; Majer, V.; Svoboda, V.; Hynek, V., Enthalpies of vaporization and cohesive enrgies for seven aliphatic ketones, J. Chem. Thermodyn., 1983, 15, 853-858. [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]

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]

Collerson, Counsell, et al., 1965
Collerson, R.R.; Counsell, J.F.; Handley, R.; Martin, J.F.; Sprake, C.H.S., 677. Thermodynamic properties of organic oxygen compounds. Part XV. Purification and vapour pressures of some ketones and ethers, J. Chem. Soc., 1965, 3697, https://doi.org/10.1039/jr9650003697 . [all data]

Dykyj, 1972
Dykyj, J., Petrochemia, 1972, 12, 1, 13. [all data]

Meyer and Wagner, 1966
Meyer, Edwin F.; Wagner, Robert E., Cohesive Energies in Polar Organic Liquids, J. Phys. Chem., 1966, 70, 10, 3162-3168, https://doi.org/10.1021/j100882a025 . [all data]

Nickerson, Kobe, et al., 1961
Nickerson, J.K.; Kobe, K.A.; McKetta, John J., THE THERMODYNAMIC PROPERTIES OF THE METHYL KETONE SERIES, J. Phys. Chem., 1961, 65, 6, 1037-1043, https://doi.org/10.1021/j100824a038 . [all data]

Collerson, Counsell, et al., 1965, 2
Collerson, R.R.; Counsell, J.F.; Handley, R.; Martin, J.F.; Sprake, C.H.S., Thermodynamic Properties of Organic Oxygen Compounds. Part XV. Purification and Vapour Pressures of Some Ketones and Ethers, J. Chem. Soc., 1965, 3697-3700, https://doi.org/10.1039/jr9650003697 . [all data]

Burkell, Fridgen, et al., 2003
Burkell, J.L.; Fridgen, T.D.; McMahon, T.B., Gas-phase acidities and sites of deprotonation of 2-ketones and structures of the corresponding enolates, Int. J. Mass Spectrom., 2003, 227, 3, 497-508, https://doi.org/10.1016/S1387-3806(03)00102-7 . [all data]

Haas and Harrison, 1993
Haas, M.J.; Harrison, A.G., The Fragmentation of Proton-Bound Cluster Ions and the Gas-Phase Acidities of Alcohols, Int. J. Mass Spectrom. Ion Proc., 1993, 124, 2, 115, https://doi.org/10.1016/0168-1176(93)80003-W . [all data]

Wiberg and Squires, 1979
Wiberg, K.B.; Squires, R.R., Thermodynamics of hydrolysis aliphatic ketals. An entropy component of steric effects, J. Am. Chem. Soc., 1979, 101, 5512-5515. [all data]

McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G., An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions, Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7 . [all data]

Connett, 1970
Connett, J.E., Chemical equilibria. Part III. Dehydrogenation of pentan-1-ol, pentan-2-ol, and 3-methylbutan-2-ol, J. Chem. Soc. A, 1970, 1284-1286. [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