Propanenitrile

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Gas 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
Δfgas12.30kcal/molCcrHall and Baldt, 1971 

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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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- 774
NIST MS number 227644

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Gas Chromatography

Go To: Top, Gas phase thermochemistry data, 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
CapillaryHP-1100.543.33Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1110.543.83Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1120.544.44Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1130.545.05Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1140.545.79Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1150.546.65Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1160.547.65Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1170.548.60Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1180.549.63Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1190.550.75Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-120.543.13Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-130.542.69Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-140.542.41Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-150.542.29Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-160.542.32Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-170.542.38Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-180.542.60Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-190.542.90Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryBPX-530.592.Aflalaye, Sternberg, et al., 199512. m/0.15 mm/0.25 μm, H2
CapillaryCP Sil 5 CB20.545.3Do and Raulin, 199225. m/0.15 mm/2. μm, H2
CapillaryPoraPLOT Q100.523.Do and Raulin, 198910. m/0.32 mm/10. μm, H2
CapillaryPoraPLOT Q160.527.Do and Raulin, 198910. m/0.32 mm/10. μm, H2
PackedSE-30100.547.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedApiezon L150.533.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedApiezon L130.524.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L70.510.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-5573.7Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPolydimethyl siloxane105.554.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane75.554.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane90.555.Tello, Lebron-Aguilar, et al., 2009 
CapillaryOV-10132.557.Blazso, Ujszaszi, et al., 1980Column length: 20. m; Column diameter: 0.23 mm

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101544.Zenkevich, 200525. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone524.N/AProgram: not specified
CapillarySPB-1539.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryPolydimethyl siloxanes542.Zenkevich and Chupalov, 1996Program: not specified
CapillarySPB-1539.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: 40 0C (6 min) 5 0C/min -> 80 0C 10 0C/min -> 200 0C
CapillarySPB-1580.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryOV-1580.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-Wax1023.Umano, Hagi, et al., 1995He, 40. C @ 2. min, 2. K/min; Column length: 60. m; Column diameter: 0.25 mm; Tend: 200. C

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySupelcowax 101046.Soria, Martinez-Castro, et al., 200850. m/0.25 mm/0.25 μm, Helium; Program: 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min)
CapillaryCarbowax 20M1015.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Gas phase thermochemistry data, 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.

Hall and Baldt, 1971
Hall, H.K., Jr.; Baldt, J.H., Thermochemistry of strained-ring bridgehead nitriles and esters, J. Am. Chem. Soc., 1971, 93, 140-145. [all data]

Görgényi and Héberger, 2003
Görgényi, M.; Héberger, K., Minimum in the temperature dependence of the Kováts retention indices of nitroalkanes and alkanenitriles on an apolar phase, J. Chromatogr. A, 2003, 985, 1-2, 11-19, https://doi.org/10.1016/S0021-9673(02)01842-3 . [all data]

Aflalaye, Sternberg, et al., 1995
Aflalaye, A.; Sternberg, R.; Raulin, F.; Vidal-Madjar, C., Gas chromatography of Titan's atmosphere. VI. Analysis of low-molecular-mass hydrocarbons and nitriles with BPX5 capillary columns, J. Chromatogr. A, 1995, 708, 2, 283-291, https://doi.org/10.1016/0021-9673(95)00410-O . [all data]

Do and Raulin, 1992
Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. III. Analysis of low-molecular-weight hydrocarbons and nitriles with a CP-Sil-5 CB WCOT capillary column, J. Chromatogr., 1992, 591, 1-2, 297-301, https://doi.org/10.1016/0021-9673(92)80247-R . [all data]

Do and Raulin, 1989
Do, L.; Raulin, F., Gas chromatography of Titan's atmosphere. I. Analysis of low-molecular-weight hydrocarbons and nitriles with a PoraPLOT Q porous polymer coated open-tubular capillary column, J. Chromatogr., 1989, 481, 45-54, https://doi.org/10.1016/S0021-9673(01)96751-2 . [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]

Brown, Chapman, et al., 1968
Brown, I.; Chapman, I.L.; Nicholson, G.J., Gas chromatography of polar solutes in electron acceptor stationary phases, Aust. J. Chem., 1968, 21, 5, 1125-1141, https://doi.org/10.1071/CH9681125 . [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]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

Tello, Lebron-Aguilar, et al., 2009
Tello, A.M.; Lebron-Aguilar, R.; Quintanilla-Lopez, J.E.; Santiuste, J.M., Isothermal retention indices on poly93-cyanopropylmethyl)siloxane stationary phases, J. Chromatogr. A, 2009, 1216, 10, 1630-1639, https://doi.org/10.1016/j.chroma.2008.10.025 . [all data]

Blazso, Ujszaszi, et al., 1980
Blazso, M.; Ujszaszi, K.; Jakab, E., Isomeric structure of styrene-acrylonitrile and styrene-methylacrylate copolymer pyrolysis products, Chromatographia, 1980, 13, 3, 151-156, https://doi.org/10.1007/BF02259304 . [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.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]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [all data]

Umano, Hagi, et al., 1995
Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 1995, 43, 8, 2212-2218, https://doi.org/10.1021/jf00056a046 . [all data]

Soria, Martinez-Castro, et al., 2008
Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 2008, 41, 8, 838-848, https://doi.org/10.1016/j.foodres.2008.07.010 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Mass spectrum (electron ionization), Gas Chromatography, References