Propane, 1-nitro-

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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
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)10.78 ± 0.03eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.95PEKimura, Katsumata, et al., 1981LLK
10.75 ± 0.01PEDewar, Shanshal, et al., 1969RDSH
10.81 ± 0.03PIWatanabe, Nakayama, et al., 1962RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H7+10.6?EITsuda and Hamill, 1966RDSH

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
CapillaryHP-1100.708.43Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1110.709.77Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-1120.711.18Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-120.702.10Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-130.702.42Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-140.702.92Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-150.703.52Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-160.704.26Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-170.705.13Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-180.706.13Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
CapillaryHP-190.707.16Görgényi and Héberger, 2003N2; Column length: 30. m; Phase thickness: 3. μm
PackedC78, Branched paraffin130.660.5Dallos, Sisak, et al., 2000He; Column length: 3.3 m
CapillaryHP-10160.709.97Garay, 200050. m/0.2 mm/0.2 μm, H2
CapillarySqualane200.667.Castello, Vezzani, et al., 1999 
CapillaryApolane200.678.Castello, Vezzani, et al., 1999 
CapillarySPB-160.724.Castello, Vezzani, et al., 199430. m/0.32 mm/0.25 μm, He
PackedPorapack Q200.683.Gawdzik and Matynia, 1994H2; Column length: 1. m
PackedSE-30120.710.Kowalski, 1992He, Gas Chrom Q (100-120 mesh); Column length: 0.25 m
PackedC78, Branched paraffin130.661.9Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedApolane130.665.Dutoit, 1991Column length: 3.7 m
PackedOV-101120.724.Fernández-Sánchez, Fernández-Torres, et al., 1987N2, Chromosorb W AW DMCS (80-100 mesh); Column length: 2. m
PackedApolane100.662.Castello and D'Amato, 1983He, Chromosorb G; Column length: 3. m
PackedApolane200.678.Castello and D'Amato, 1983He, Chromosorb G; Column length: 3. m
PackedSqualane200.667.Castello and D'Amato, 1983He, Chromosorb G; Column length: 3. m
PackedSE-30100.712.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedSF-96100.724.Boneva and Dimov, 1979N2; Column length: 2. m
PackedSF-96110.724.Boneva and Dimov, 1979N2; Column length: 2. m
PackedSF-9690.723.Boneva and Dimov, 1979N2; Column length: 2. m
PackedApiezon L130.686.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L70.677.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-Innowax100.1246.1Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax110.1248.4Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax120.1251.6Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax50.1227.2Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax60.1230.4Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax70.1233.8Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax80.1237.8Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillaryHP-Innowax90.1241.4Görgényi and Héberger, 2003Column length: 30. m; Phase thickness: 0.5 μm
CapillarySupelcowax-1060.1216.4Castello, Vezzani, et al., 199430. m/0.32 mm/0.25 μm, He
PackedCarbowax 20M120.1279.Fernández-Sánchez, Fernández-Torres, et al., 1987N2, Chromosorb W AW DMCS; Column length: 2. m

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPolydimethyl siloxane105.710.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane75.707.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane90.708.Tello, Lebron-Aguilar, et al., 2009 
PackedPolydimethyl siloxane120.711.Tello, Lebron-Aguilar, et al., 2009 
PackedPolydimethyl siloxane120.711.Tello, Lebron-Aguilar, et al., 2009 
PackedPolydimethyl siloxane120.712.Tello, Lebron-Aguilar, et al., 2009 
CapillaryMethyl Silicone100.709.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.711.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone140.715.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone80.706.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.711.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.712.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.712.Lebrón-Aguilar, Quintanilla-López, et al., 2007 

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

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Column type Active phase I Reference Comment
CapillaryMethyl Silicone686.N/AProgram: not specified
CapillarySPB-1708.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1708.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-1725.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryOV-1707.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1725.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedPEG100.1218.Dowling, Evans, et al., 1990Phasesep W (10 %)
PackedPEG100.1251.Dowling, Evans, et al., 1990Phasesep W (10 %)

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryCarbowax 20M1220.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes

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

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Dewar, Shanshal, et al., 1969
Dewar, M.J.S.; Shanshal, M.; Worley, S.D., Calculated and observed ionization potentials gf nitroalkanes and of nitrous and nitric acids and esters. Extension of the MINDO method to nitrogen-oxygen compounds, J. Am. Chem. Soc., 1969, 91, 3590. [all data]

Watanabe, Nakayama, et al., 1962
Watanabe, K.; Nakayama, T.; Mottl, J., Ionization potentials of some molecules, J. Quant. Spectry. Radiative Transfer, 1962, 2, 369. [all data]

Tsuda and Hamill, 1966
Tsuda, S.; Hamill, W.H., Ionization efficiency measurements by the retarding potential difference method, Advan. Mass Spectrom., 1966, 3, 249. [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]

Dallos, Sisak, et al., 2000
Dallos, A.; Sisak, A.; Kulcsár, Z.; Kováts, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 2000, 904, 2, 211-242, https://doi.org/10.1016/S0021-9673(00)00908-0 . [all data]

Garay, 2000
Garay, F., Application of a flow-tunable, serially coupled gas chromatographic capillary column system for the analysis of complex mixtures, Chromatographia Sup., 2000, 51, 1, s108-s120, https://doi.org/10.1007/BF02492792 . [all data]

Castello, Vezzani, et al., 1999
Castello, G.; Vezzani, S.; Gardella, L., Influence of temperature on the polarity of porous polymer beads stationary phases for gas chromatography, J. Chromatogr. A, 1999, 837, 1-2, 153-170, https://doi.org/10.1016/S0021-9673(99)00058-8 . [all data]

Castello, Vezzani, et al., 1994
Castello, G.; Vezzani, S.; Moretti, P., The selectivity and polarity of carbon layer open tubular capillary columns modified with a polar liquid phase, J. Hi. Res. Chromatogr., 1994, 17, 1, 31-36, https://doi.org/10.1002/jhrc.1240170108 . [all data]

Gawdzik and Matynia, 1994
Gawdzik, B.; Matynia, T., Characterization of methacrylic ester of p,p'-dihydroxydiphenylpropane diglicydyl ether - divinylbenzene porous copolymers for GC, Chromatographia, 1994, 38, 9/10, 643-648, https://doi.org/10.1007/BF02277169 . [all data]

Kowalski, 1992
Kowalski, W.J., Free radical crosslinking of the gas chromatographic stationary phase containing europium chelates, Chromatographia, 1992, 34, 5-8, 266-268, https://doi.org/10.1007/BF02268356 . [all data]

Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S . [all data]

Dutoit, 1991
Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X . [all data]

Fernández-Sánchez, Fernández-Torres, et al., 1987
Fernández-Sánchez, E.; Fernández-Torres, A.; García-Domínguez, J.A.; García-Muñoz, J.; Menéndez, V.; Molera, M.J.; Santiuste, J.M.; Pertierra-Rimada, E., Mixed stationary phases in gas-liquid chromatography. Partition coefficients and retention indices in OV-101-OV-25, OV-101-Carbowax 20M and OV-225-SP-2340 mixtures, J. Chromatogr., 1987, 410, 13-29, https://doi.org/10.1016/S0021-9673(00)90031-1 . [all data]

Castello and D'Amato, 1983
Castello, G.; D'Amato, G., Classification of the Polarity of porous polymer bead stationary phases by comparison with squalane and apolane standard liquid phases, J. Chromatogr., 1983, 269, 153-160, https://doi.org/10.1016/S0021-9673(01)90798-8 . [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]

Boneva and Dimov, 1979
Boneva, S.; Dimov, N., Chromatographic retention indices of C1-C4 nitroparaffins, Zh. Anal. Khim., 1979, 34, 6, 902-905. [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]

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]

Lebrón-Aguilar, Quintanilla-López, et al., 2007
Lebrón-Aguilar, R.; Quintanilla-López, J.E.; Tello, A.M.; Santiuste, J.M., Isothermal retention indices on poly (3,3,3-trifluoropropylmethylsiloxane) stationary phases, J. Chromatogr. A, 2007, 1160, 1-2, 276-288, https://doi.org/10.1016/j.chroma.2007.05.025 . [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]

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]

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]

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]

Dowling, Evans, et al., 1990
Dowling, J.J.; Evans, M.B.; Haken, J.K., Gas-liquid chromatography in qualitative analysis. XVIII. Study of the dependence of the retention behavior of polyoxyethylene glycol columns on the nature of the support and phase loading, J. Chromatogr., 1990, 500, 355-365, https://doi.org/10.1016/S0021-9673(00)96077-1 . [all data]


Notes

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