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2-Butanone, 4-phenyl-

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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

Quantity Value Units Method Reference Comment
Tboil508.2KN/AAldrich Chemical Company Inc., 1990BS
Tboil405.KN/APfeiffer and Adkins, 1931Uncertainty assigned by TRC = 2. K; TRC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
388.20.017Weast and Grasselli, 1989BS
388.0.017American Tokyo Kasei, 1988BS

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: 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

Hydrogen + 3-Buten-2-one, 4-phenyl-, (E)- = 2-Butanone, 4-phenyl-

By formula: H2 + C10H10O = C10H12O

Quantity Value Units Method Reference Comment
Deltar-511.7kJ/molChydVeselova and Sul'man, 1980liquid 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 compiled by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C10H12O+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference
9.0 ± 0.1EIOccolowitz, 1967

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C8H9+10.4 ± 0.2CH3COEIOccolowitz, 1967 

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.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-4026
NIST MS number 228430

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.


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
PackedSE-30150.1230.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedApiezon L130.1214.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
CapillaryDB-11199.4Sun and Stremple, 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 325. C

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

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Column type Active phase I Reference Comment
CapillaryHP-11228.Sing, Smadja, et al., 199250. m/0.32 mm/1.05 «mu»m, He; Program: 20C(0.5min) => 60C => 4C/min => 250C
PackedSE-301234.Peng, Ding, et al., 1988Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

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

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Column type Active phase I Reference Comment
CapillaryCP-WAX 57CB1837.Baltes and Mevissen, 1988He, 50. C @ 5. min, 2. K/min; Column length: 50. m; Column diameter: 0.24 mm; Tend: 210. C

Van Den Dool and Kratz RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySupelcowax-101876.Sing, Smadja, et al., 199260. m/0.25 mm/0.25 «mu»m, He; Program: 20C(0.5min) => 60C => 4C/min => 250C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-11212.Wetwiayaklung, Thavanapong, et al., 200925. m/0.32 mm/0.17 «mu»m, 50. C @ 5. min, 1. K/min, 260. C @ 5. min
CapillaryUltra-21251.Schlumpberger B.O., Clery R.A., et al., 200650. m/0.25 mm/0.32 «mu»m, He, 2. K/min; Tstart: 50. C; Tend: 270. C
CapillaryDB-51218.Mevy, Bessiere, et al., 200430. m/0.25 mm/0.15 «mu»m, 60. C @ 3. min, 3. K/min; Tend: 220. C
CapillaryDB-11205.Flath, Matsumoto, et al., 198960. m/0.32 mm/0.25 «mu»m, 4. K/min; Tstart: 50. C; Tend: 250. C
CapillaryDB-11206.Flath, Matsumoto, et al., 198960. m/0.32 mm/0.25 «mu»m, 4. K/min; Tstart: 50. C; Tend: 250. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP-11210.Wetwiayaklung, Thavanapong, et al., 200925. m/0.32 mm/0.17 «mu»m; Program: not specified
CapillarySE-301217.Vinogradov, 2004Program: not specified
CapillaryPolydimethyl siloxanes1217.Zenkevich, 1997Program: not specified

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP Innowax FSP1882.Kaya, Baser, et al., 199960. m/0.25 mm/0.25 «mu»m, He, 60. C @ 10. min, 220. C @ 10. min

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1858.Vinogradov, 2004Program: not specified
CapillaryDB-Wax1851.Peng, Yang, et al., 1991Program: not specified

References

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

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

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

Pfeiffer and Adkins, 1931
Pfeiffer, G.J.; Adkins, H., The Relation of the Structure of Ketones to Their Reactivity and Affinity in Acetal Formation II., J. Am. Chem. Soc., 1931, 53, 1043. [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]

American Tokyo Kasei, 1988
American Tokyo Kasei, TCI American Organic Chemical 88/89 Catalog, American Tokyo Kasei, Portland, OR, 1988, 1610. [all data]

Veselova and Sul'man, 1980
Veselova, M.E.; Sul'man, E.M., Effect of the chemical structure of «alpha»,«beta»-unsaturated esters and ketones on the selectivity of their hydrogenation, Svoistva Veshchestv i Stroenie Molekul, Kalinin, 1980, 140-143. [all data]

Occolowitz, 1967
Occolowitz, J.L., Charge localization and the electronimpact fragmentation of carbonyl compounds, Australian J. Chem., 1967, 20, 2387. [all data]

Winskowski, 1983
Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [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]

Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]

Sing, Smadja, et al., 1992
Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 1992, 40, 4, 642-646, https://doi.org/10.1021/jf00016a024 . [all data]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [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]

Wetwiayaklung, Thavanapong, et al., 2009
Wetwiayaklung, P.; Thavanapong, N.; Charoenteeraboon, J., Chemical constituents and antimicrobial activity os essential oil and extracts of heartwood of Aquilaria crassna obtained from water distillation and supercritical fluid carbon dioxide extraction, Silpakorn U Sci. J., 2009, 3, 1, 25-33. [all data]

Schlumpberger B.O., Clery R.A., et al., 2006
Schlumpberger B.O.; Clery R.A.; Barthlott W., A unique cactus with scented and possibly bat-dispersed fruits: Rhipsalis juengeri, Plant Biology, 2006, 8, 2, 265-270, https://doi.org/10.1055/s-2005-873045 . [all data]

Mevy, Bessiere, et al., 2004
Mevy, J.P.; Bessiere, J.M.; Pelissier, Y.; Masotti, V.; Ruzzier, M.; Rabier, J.; Viano, J., Composition of the volatile constituents of the aerial parts of an endemic plant of Ivory Coast, Monanthotaxis capea (E.G. A. Camus) Verdc, Flavour Fragr. J., 2004, 19, 6, 526-528, https://doi.org/10.1002/ffj.1329 . [all data]

Flath, Matsumoto, et al., 1989
Flath, R.A.; Matsumoto, K.E.; Binder, R.G.; Cunningham, R.T.; Mon, T.R., Effect of pH on the volatiles of hydrolyzed protein insect baits, J. Agric. Food Chem., 1989, 37, 3, 814-819, https://doi.org/10.1021/jf00087a053 . [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]

Kaya, Baser, et al., 1999
Kaya, A.; Baser, K.H.C.; Koca, F., Essential oils of Acinos troodi (Post) Leblebici subsp. vardaranus Leblebici and subsp. grandiflorus Hartvig Strid, Flavour Fragr. J., 1999, 14, 1, 50-54, https://doi.org/10.1002/(SICI)1099-1026(199901/02)14:1<50::AID-FFJ783>3.0.CO;2-7 . [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, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, References