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3-Buten-2-one, 4-phenyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas-48.1 ± 3.8kJ/molEqkGuthrie, 1978 

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
Deltacliquid-5282.3kJ/molCcbGuinchant, 1918Corresponding «DELTA»fliquid = -82.0 kJ/mol (simple calculation by NIST; no Washburn corrections)
Quantity Value Units Method Reference Comment
Deltafsolid-102.kJ/molCcbMoureu, 1930 
Quantity Value Units Method Reference Comment
Deltacsolid-5262.2kJ/molCcbMoureu, 1930Corresponding «DELTA»fsolid = -102. 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, Chris Muzny, director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil534.2KN/AWeast and Grasselli, 1989BS
Quantity Value Units Method Reference Comment
Tfus314.KN/AKern, Shriner, et al., 1925Uncertainty assigned by TRC = 3. K; TRC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
58.5369.AStephenson and Malanowski, 1987Based on data from 354. - 534. K. See also Stull, 1947.; 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
354.8 - 534.5.117522544.787-36.48Stull, 1947Coefficents 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:


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:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LL - Sharon G. Lias and Joel F. Liebman

View reactions leading to C10H10O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)8.8eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
8.8EISchaldach, Grotemeyer, et al., 1981LLK
8.8EIGrutzmacher, Schaldach, et al., 1980LLK
8.8 ± 0.1EISchaldach and Grutzmacher, 1979LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C9H7O+9.66CH3ESTTakhistov and Ponomarev, 1994LL
C9H7O+10.20CH3EITakhistov and Ponomarev, 1994LL
C10H9O+9.4HEIGrutzmacher, Schaldach, et al., 1980LLK
C10H9O+9.4 ± 0.2HEISchaldach and Grutzmacher, 1979LLK

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)

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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

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.
NIST MS number 4248

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 Grammaticakis and Chauvelier, 1956
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. 1183
Instrument n.i.g.
Melting point 38-39

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
CapillarySE-30100.1346.2Tudor, 199740. m/0.35 mm/0.35 «mu»m

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax2095.Osorio, Alarcon, et al., 200630. m/0.25 mm/0.25 «mu»m, He, 50. C @ 4. min, 4. K/min, 220. C @ 20. min
CapillaryCP-WAX 57CB2105.Baltes and Mevissen, 1988He, 50. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.24 mm; Tend: 210. C

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

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Column type Active phase I Reference Comment
CapillarySE-301337.Vinogradov, 2004Program: not specified
CapillaryPolydimethyl siloxanes1323.Zenkevich, 1997Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryDB-Wax2103.Welke, Manfroi, et al., 201230. m/0.25 mm/0.25 «mu»m, Helium; Program: not specified
CapillaryCarbowax 20M2065.Vinogradov, 2004Program: not specified

References

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

Guthrie, 1978
Guthrie, J.P., Equilibrium constants for a series of simple aldol condensations, and linear free energy relations with other carbonyl addition reactions, Can. J. Chem., 1978, 56, 962-973. [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]

Moureu, 1930
Moureu, M.H., Des sur la tautomerie des dicetones «alpha», Ann. Chem., 1930, 14, 283-405. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Kern, Shriner, et al., 1925
Kern, J.W.; Shriner, R.L.; Adams, R., Platinum and Palladium Oxides as Catalysts in the Reduction of Organic Compounds IX. The Reduction of Olefins, J. Am. Chem. Soc., 1925, 47, 1147. [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]

Stull, 1947
Stull, Daniel R., Vapor Pressure of Pure Substances. Organic and Inorganic Compounds, Ind. Eng. Chem., 1947, 39, 4, 517-540, https://doi.org/10.1021/ie50448a022 . [all data]

Schaldach, Grotemeyer, et al., 1981
Schaldach, B.; Grotemeyer, B.; Grotemeyer, J.; Grutzmacher, H.-F., Kinetic and thermodynamic effects on intramolecular aromatic substitution in meta and para substituted benzalacetones, Org. Mass Spectrom., 1981, 16, 410. [all data]

Grutzmacher, Schaldach, et al., 1980
Grutzmacher, H.-F.; Schaldach, B.; Schubert, R.; Ramana, D.V., Ion kinetic energy release as a transition state probe in intramolecular aromatic substitutions, Adv. Mass Spectrom., 1980, 8, 795. [all data]

Schaldach and Grutzmacher, 1979
Schaldach, B.; Grutzmacher, H.F., Kinetics energy release and position of the transition state during the intramolecular substitution of ionized benzalacetones, Int. J. Mass Spectrom. Ion Phys., 1979, 31, 271. [all data]

Takhistov and Ponomarev, 1994
Takhistov, V.V.; Ponomarev, D.A., Isodesmic reactions and thermochemistry of ions, Org. Mass Spectrom., 1994, 29, 395. [all data]

Grammaticakis and Chauvelier, 1956
Grammaticakis, P.; Chauvelier, J., Compt. Rend., 1956, 242, 1189. [all data]

Tudor, 1997
Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 1997, 779, 1-2, 287-297, https://doi.org/10.1016/S0021-9673(97)00453-6 . [all data]

Osorio, Alarcon, et al., 2006
Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. P.), J. Agric. Food Chem., 2006, 54, 2, 509-516, https://doi.org/10.1021/jf052098c . [all data]

Baltes and Mevissen, 1988
Baltes, W.; Mevissen, L., Model reactions on roast aroma formation. VI. Volatile reaction products from the reaction of phenylalanine with glucose during cooking and roasting, Z. Lebensm. Unters. Forsch., 1988, 187, 3, 209-214, https://doi.org/10.1007/BF01043341 . [all data]

Vinogradov, 2004
Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

Zenkevich, 1997
Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 1997, 33, 1, 16-28. [all data]

Welke, Manfroi, et al., 2012
Welke, J.E.; Manfroi, V.; Zanus, M.; Lazarotto, M.; Zini, C.A., Characterization of the volatile profile of Brazilian merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection, J. Chromatogr. A, 2012, 1226, 124-139, https://doi.org/10.1016/j.chroma.2012.01.002 . [all data]


Notes

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