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1-Propanone, 1-phenyl-

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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-39.95 ± 0.30kcal/molCcbColomina, Latorre, et al., 1961 
Quantity Value Units Method Reference Comment
Deltacliquid-1148.10 ± 0.25kcal/molCcbColomina, Latorre, et al., 1961Corresponding «DELTA»fliquid = -39.94 kcal/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, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil486. ± 10.KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus291.76KN/ADreisbach and Martin, 1949Uncertainty assigned by TRC = 0.05 K; TRC
Tfus288.15KN/ASabatier and Mailhe, 1914Uncertainty assigned by TRC = 1.5 K; TRC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
12.5403.AStephenson and Malanowski, 1987Based on data from 388. - 623. K.; AC
10.6406.EB,GSCollerson, Counsell, et al., 1965Based on data from 391. - 454. K.; AC

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
405.36 - 474.475.158072430.732-18.595Dreisbach and Shrader, 1949Coefficents 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 by: John E. Bartmess

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

C9H9O- + Hydrogen cation = 1-Propanone, 1-phenyl-

By formula: C9H9O- + H+ = C9H10O

Quantity Value Units Method Reference Comment
Deltar360.5 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale
Deltar360.7 ± 5.0kcal/molG+TSCumming and Kebarle, 1978gas phase
Quantity Value Units Method Reference Comment
Deltar353.9 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale
Deltar354.1 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase

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:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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 C9H10O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
Proton affinity (review)207.3kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity199.7kcal/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
0.3512 ± 0.0043ECDWentworth, Kao, et al., 1975B

Ionization energy determinations

IE (eV) Method Reference Comment
9.16PIMcLoughlin and Traeger, 1979LLK
9.27 ± 0.05EIPignataro, Foffani, et al., 1966RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C7H5O+9.67C2H5PIMcLoughlin and Traeger, 1979LLK

De-protonation reactions

C9H9O- + Hydrogen cation = 1-Propanone, 1-phenyl-

By formula: C9H9O- + H+ = C9H10O

Quantity Value Units Method Reference Comment
Deltar360.5 ± 2.1kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar360.7 ± 5.0kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Quantity Value Units Method Reference Comment
Deltar353.9 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar354.1 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B

IR Spectrum

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

Gas Phase Spectrum

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IR spectrum
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Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Sadtler Research Labs Under US-EPA Contract
State gas

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


Mass spectrum (electron ionization)

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, UV/Visible spectrum, Gas Chromatography, 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, 1990.
NIST MS number 113194

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.


UV/Visible spectrum

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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: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Sugita, et al., 1976
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 17698
Instrument unknown
Melting point 18.6
Boiling point 217.5

Gas Chromatography

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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedApiezon L130.1164.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryUltra-21179.Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 15. K/min; Tstart: 60.01 C
CapillaryUltra-21165.3Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 2. K/min; Tstart: 60.01 C
CapillaryUltra-21172.8Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 7. K/min; Tstart: 60.01 C
CapillaryUltra-21188.6Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 15. K/min; Tstart: 120.01 C
CapillaryUltra-21180.3Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 2. K/min; Tstart: 120.01 C
CapillaryUltra-21183.Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 7. K/min; Tstart: 120.01 C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS1174.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1176.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1176.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1176.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1176.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1176.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1176.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1176.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1177.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1178.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1179.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1181.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C

Normal alkane RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySLB-5 MS1164.Costa, De Fina, et al., 200830. m/0.25 mm/0.25 «mu»m, Helium; Program: 50 0C 3 0C/min -> 250 0C (1 min) 10 0C/min -> 300 0C (5 min)
CapillarySLB-5 MS1164.Costa, De Fina, et al., 200830. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryMethyl Silicone1164.N/AProgram: not specified
CapillaryCP Sil 5 CB1140.Weyerstahl, Marschall, et al., 1998He; Column length: 25. m; Phase thickness: 0.39 «mu»m; Program: not specified
CapillaryPolydimethyl siloxanes1144.Zenkevich and Chupalov, 1996Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax Etr1734.Ibarz, Ferreira, et al., 200660. m/0.25 mm/0.25 «mu»m, He, 40. C @ 5. min, 2. K/min, 230. C @ 100. min
CapillaryCarbowax 20M1682.Kawakami and Kobayashi, 1991He, 60. C @ 4. min, 2. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tend: 180. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-Innowax1744.Xiao, Dai, et al., 201160. m/0.25 mm/0.25 «mu»m, Helium; Program: 40 0C (2 min) 3 0C/min -> 150 0C 5 0C/min -> 220 0C (5 min)
CapillaryDB-Wax1696.Tao, Wenlai, et al., 200830. m/0.32 mm/0.25 «mu»m, Helium; Program: 50 0C 20 0C/min -> 80 0C 3 0C/min -> 230 0C
CapillaryDB-Wax1737.Weyerstahl, Marschall, et al., 1998N2; Column length: 60. m; Phase thickness: 0.25 «mu»m; Program: not specified
CapillaryDB-Wax1712.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

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

Colomina, Latorre, et al., 1961
Colomina, M.; Latorre, C.; Perez-Ossorio, R., Heats of combustion of five alkyl phenyl ketones, Pure & Appl. Chem., 1961, 2, 133-135. [all data]

Dreisbach and Martin, 1949
Dreisbach, R.R.; Martin, R.A., Physical Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 2875-8. [all data]

Sabatier and Mailhe, 1914
Sabatier, P.; Mailhe, A., C. R. Hebd. Seances Acad. Sci., 1914, 158, 830. [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]

Dreisbach and Shrader, 1949
Dreisbach, R.R.; Shrader, S.A., Vapor Pressure--Temperature Data on Some Organic Compounds, Ind. Eng. Chem., 1949, 41, 12, 2879-2880, https://doi.org/10.1021/ie50480a054 . [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]

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]

Wentworth, Kao, et al., 1975
Wentworth, W.E.; Kao, L.W.; Becker, R.S., Electron affinities of substituted aromatic compounds, J. Phys. Chem., 1975, 79, 1161. [all data]

McLoughlin and Traeger, 1979
McLoughlin, R.G.; Traeger, J.C., A photoionization study of some benzoyl compounds - thermochemistry of [C7H5O]+ formation, Org. Mass Spectrom., 1979, 14, 434. [all data]

Pignataro, Foffani, et al., 1966
Pignataro, S.; Foffani, A.; Innorta, G.; Distefano, G., Molecular structural effects on the ionization potentials for metasubstituted aromatic compounds and for compounds of the type X-CH2-R, Z. Physik. Chem. (Frankfurt), 1966, 49, 291. [all data]

Sugita, et al., 1976
Sugita, K., et al., J. Pol. Sci., Pol. Chem. Ed., 1976, 14, 1901. [all data]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Akporhonor, le Vent, et al., 1990
Akporhonor, E.E.; le Vent, S.; Taylor, D.R., Calculation of programmed temperature gas chromatographic characteristics from isothermal data. III. Predicted retention indices and equivalent temperatures, J. Chromatogr., 1990, 504, 269-278, https://doi.org/10.1016/S0021-9673(01)89532-7 . [all data]

Ukolova and Zenkevich, 2011
Ukolova, E.S.; Zenkevich, I.G., Increasing the reproducibility of gas chromatographic retention indices determination using capillary columns, Proc. St. Petersburg State University (ser. Phys-Chem), 2011, 2, 157-164. [all data]

Costa, De Fina, et al., 2008
Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 2008, 24, 2, 75-82, https://doi.org/10.1002/ffj.1919 . [all data]

Weyerstahl, Marschall, et al., 1998
Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 1998, 13, 5, 295-318, https://doi.org/10.1002/(SICI)1099-1026(1998090)13:5<295::AID-FFJ751>3.0.CO;2-I . [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Ibarz, Ferreira, et al., 2006
Ibarz, M.J.; Ferreira, V.; Hernández-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 2006, 1116, 1-2, 217-229, https://doi.org/10.1016/j.chroma.2006.03.020 . [all data]

Kawakami and Kobayashi, 1991
Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 1991, 39, 7, 1275-1279, https://doi.org/10.1021/jf00007a016 . [all data]

Xiao, Dai, et al., 2011
Xiao, Z.; Dai, S.; Niu, Y.; Yu, H.; Zhu, J.; Tian, H.; Gu, Y., Discrimination of Chinese vinegars based on headspace solid-phase microextraction - gas chromatography mass spectrometry of volatile compounds and multivariate analysis, J. Food Sci., 2011, 76, 8, c1125-c1135, https://doi.org/10.1111/j.1750-3841.2011.02356.x . [all data]

Tao, Wenlai, et al., 2008
Tao, L.; Wenlai, F.; Yan, X., Characterization of volatile and semi-volatile compounds in Chinese rica wines by headspace solid phase microextraction followed by gas chromatography - mass spectrometry, J. Inst. Brew., 2008, 114, 2, 172-179, https://doi.org/10.1002/j.2050-0416.2008.tb00323.x . [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References