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1-Pentanone, 1-phenyl-

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Phase change data

Go To: Top, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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: Robert L. Brown and Stephen E. Stein

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference
379.20.007Aldrich Chemical Company Inc., 1990

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 as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

Ionization energy determinations

IE (eV) Method Reference Comment
9.3PEKoenig, Wielesek, et al., 1977Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C8H8O+9.31 ± 0.05CH3CH=CH2EITurecek, 1986LBLHLM

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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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 NIST Mass Spectrometry Data Center
State gas
Instrument HP-GC/MS/IRD

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 NIST Mass Spectrometry Data Center, 1994
NIST MS number 134076

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

Go To: Top, Phase change data, Gas phase ion energetics 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

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

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Column type Active phase I Reference Comment
CapillaryUltra-21373.2Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 15. K/min; Tstart: 60.01 C
CapillaryUltra-21355.6Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 2. K/min; Tstart: 60.01 C
CapillaryUltra-21365.7Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 7. K/min; Tstart: 60.01 C
CapillaryUltra-21378.7Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 15. K/min; Tstart: 120.01 C
CapillaryUltra-21366.2Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 2. K/min; Tstart: 120.01 C
CapillaryUltra-21372.6Akporhonor, le Vent, et al., 199025. m/0.2 mm/0.33 «mu»m, N2, 7. K/min; Tstart: 120.01 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-5MS1359.5Andriamaharavo, 201430. m/0.25 mm/0.25 «mu»m, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryHP-5 MS1372.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1374.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1374.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1374.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1374.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1375.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1375.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1375.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1376.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1376.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1378.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5 MS1380.Ukolova and Zenkevich, 201125. m/0.20 mm/0.33 «mu»m, Helium, 10. K/min; Tstart: 40. C; Tend: 280. C
CapillaryHP-5MS1364.Kim, Abd El-Aty, et al., 200630. m/0.25 mm/0.25 «mu»m, He, 50. C @ 4. min, 5. K/min, 280. C @ 10. min

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

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxanes1327.Zenkevich and Chupalov, 1996Program: not specified

References

Go To: Top, Phase change 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]

Koenig, Wielesek, et al., 1977
Koenig, T.; Wielesek, R.; Miller, L.L.; So, Y.-H., Correlation of electrochemical reactivity and photoelectron spectra of aromatic ketones, J. Am. Chem. Soc., 1977, 99, 7061. [all data]

Turecek, 1986
Turecek, F., 1-Phenylethenol: The enol form of acetophenone. Preparation, ionization energy, and the heat of formation in the gas phase, Tetrahedron Lett., 1986, 27, 4219. [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]

Andriamaharavo, 2014
Andriamaharavo, N.R., Retention Data. NIST Mass Spectrometry Data Center., NIST Mass Spectrometry Data Center, 2014. [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]

Kim, Abd El-Aty, et al., 2006
Kim, M.R.; Abd El-Aty, A.M.; Kim, I.S.; Shim, J.H., Determination of volatile flavor components in danggui cultivars by solvent free injection and hydrodistillation followed by gas chromatographic-mass spectrometric analysis, J. Chromatogr. A, 2006, 1116, 1-2, 259-264, https://doi.org/10.1016/j.chroma.2006.03.060 . [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]


Notes

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