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Acetophenone, 2-chloro-


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 as indicated in comments:
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil517.7KN/AAldrich Chemical Company Inc., 1990BS
Tboil520.2KN/AWeast and Grasselli, 1989BS

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
413.20.018Weast and Grasselli, 1989BS

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
21.7293.TEStephenson and Malanowski, 1987Based on data from 278. - 323. K. See also Balson, 1947 and Jones, 1960.; AC

Gas phase ion energetics data

Go To: Top, Phase change 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 as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
9.44 ± 0.05EIPignataro, Foffani, et al., 1966RDSH
9.65 ± 0.01EIFoffani, Pignataro, et al., 1964RDSH
9.6PEDistefano, Granozzi, et al., 1987Vertical value; LBLHLM

IR Spectrum

Go To: Top, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, 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, Phase change data, Gas phase ion energetics data, IR 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 Japan AIST/NIMC Database- Spectrum MS-NW-3548
NIST MS number 231776

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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryMethyl Silicone100.1231.Huber, Kenndler, et al., 1993H2; Column length: 5. m; Phase thickness: 2.65 «mu»m
CapillaryMethyl Silicone120.1241.Huber, Kenndler, et al., 1993H2; Column length: 5. m; Phase thickness: 2.65 «mu»m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-20M160.2101.Huber, Kenndler, et al., 1993Column length: 10. m; Phase thickness: 1.33 «mu»m
CapillaryPEG-20M180.2113.Huber, Kenndler, et al., 1993Column length: 10. m; Phase thickness: 1.33 «mu»m
CapillaryPEG-20M130.2083.4Huber, Kenndler, et al., 1993Column length: 10. m; Phase thickness: 1.33 «mu»m

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

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Column type Active phase I Reference Comment
CapillaryOV-11230.Kostiainen, 200015. m/0.32 mm/0.25 «mu»m, He, 50. C @ 2. min, 10. K/min, 280. C @ 10. min
CapillaryDB-11230.Gandhe, Malhotra, et al., 198930. m/0.32 mm/0.25 «mu»m, N2, 60. C @ 2. min, 8. K/min; Tend: 200. C
CapillaryDB-11230.2D'Agostino and Provost, 198515. m/0.32 mm/0.25 «mu»m, He, 50. C @ 2. min, 10. K/min, 300. C @ 5. min
CapillaryDB-51283.D'Agostino and Provost, 198515. m/0.32 mm/0.25 «mu»m, He, 50. C @ 2. min, 10. K/min; Tend: 300. C

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

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Column type Active phase I Reference Comment
CapillaryDB-Wax2114.4D'Agostino and Provost, 198515. m/0.32 mm/0.25 «mu»m, He, 50. C @ 2. min, 10. K/min, 250. C @ 5. min

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

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane1283.Staples, 2006Program: not specified
CapillaryPolydimethyl siloxanes1237.Zenkevich and Chupalov, 1996Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.2114.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: 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]

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]

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]

Balson, 1947
Balson, E.W., Studies in vapour pressure measurement, Part III.?An effusion manometer sensitive to 5 «65533» 10?6 millimetres of mercury: vapour pressure of D.D.T. and other slightly volatile substances, Trans. Faraday Soc., 1947, 43, 54, https://doi.org/10.1039/tf9474300054 . [all data]

Jones, 1960
Jones, A.H., Sublimation Pressure Data for Organic Compounds., J. Chem. Eng. Data, 1960, 5, 2, 196-200, https://doi.org/10.1021/je60006a019 . [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]

Foffani, Pignataro, et al., 1964
Foffani, A.; Pignataro, S.; Cantone, B.; Grasso, F., Ionization potentials and substituent effects for aromatic carbonyl compounds, Z. Physik. Chem. (Frankfurt), 1964, 42, 221. [all data]

Distefano, Granozzi, et al., 1987
Distefano, G.; Granozzi, G.; Olivato, P.R.; Guerrero, S.A., Hyperconjugative interactions in halogen-substituted carbonyls: Ultraviolet photoelectron spectroscopy of w-halogenoacetophenones, J. Chem. Soc. Perkin Trans. 2, 1987, 1459. [all data]

Huber, Kenndler, et al., 1993
Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 1993, 65, 20, 2903-2906, https://doi.org/10.1021/ac00068a031 . [all data]

Kostiainen, 2000
Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s)., John Wiley Sons Ltd, Chichester, 2000, 963-979. [all data]

Gandhe, Malhotra, et al., 1989
Gandhe, B.R.; Malhotra, R.C.; Gutch, P.K., Gas chromatographic retention indices of tear gases on capillary columns, J. Chromatogr., 1989, 479, 165-169, https://doi.org/10.1016/S0021-9673(01)83328-8 . [all data]

D'Agostino and Provost, 1985
D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 1985, 331, 47-54, https://doi.org/10.1016/0021-9673(85)80005-4 . [all data]

Staples, 2006
Staples, E.J., Creating a compound library for chemical warfare agents for the ZNose, 2006, retrieved from http://www.estcal.com/TechPapers/Security/CWA-Libraries.pdf. [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]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]


Notes

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