Neopentane

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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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-167.9 ± 0.63kJ/molCcbGood, 1970ALS
Δfgas-168.5 ± 1.0kJ/molCmPilcher and Chadwick, 1967ALS
Δfgas-166.0 ± 1.0kJ/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
Δcgas-3514.1 ± 0.96kJ/molCmPilcher and Chadwick, 1967Corresponding Δfgas = -168.5 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
120.82 ± 0.25298.15Hossenlopp I.A., 1981GT
129.58 ± 0.26323.15
138.41 ± 0.28348.15
147.06 ± 0.29373.15
155.46 ± 0.31398.15
163.52 ± 0.32423.15
171.46 ± 0.34448.15
178.95 ± 0.36473.15
186.42 ± 0.37498.15
193.38 ± 0.39523.15

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
80.54200.Scott D.W., 1974Recommended values were obtained from the consistent correlation scheme for alkanes [ Scott D.W., 1974, 2, Scott D.W., 1974]. This approach gives a better agreement with experimental data than the statistical thermodynamics calculation [ Pitzer K.S., 1946].; GT
111.63273.15
120.83 ± 0.25298.15
121.55300.
155.98400.
186.98500.
214.64600.
238.91700.
261.08800.
280.33900.
297.901000.
313.381100.
327.191200.
338.901300.
351.461400.
359.821500.

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 as indicated in comments:
B - John E. Bartmess
MS - José A. Martinho Simões

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

C5H11- + Hydrogen cation = Neopentane

By formula: C5H11- + H+ = C5H12

Quantity Value Units Method Reference Comment
Δr1711. ± 8.4kJ/molBranDePuy, Gronert, et al., 1989gas phase; B
Δr1720. ± 42.kJ/molCIDTGraul and Squires, 1990gas phase; B
Quantity Value Units Method Reference Comment
Δr1674. ± 8.8kJ/molH-TSDePuy, Gronert, et al., 1989gas phase; B

C10H22Mg (cr) + Hydrogen (g) + Bromine (l) = 2Neopentane (l) + Br2Mg (cr)

By formula: C10H22Mg (cr) + H2 (g) + Br2 (l) = 2C5H12 (l) + Br2Mg (cr)

Quantity Value Units Method Reference Comment
Δr-669.6 ± 6.6kJ/molRSCAkkerman, Schat, et al., 1983MS

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:
B - John E. Bartmess
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)≤10.30 ± 0.08eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
10.21 ± 0.04PEJonas, Schweitzer, et al., 1973LLK
10.3 ± 0.1PEEvans, Green, et al., 1972LLK
10.40PEDewar and Worley, 1969RDSH
10.35PIWatanabe, Nakayama, et al., 1962RDSH
10.90PEKimura, Katsumata, et al., 1981Vertical value; LLK
10.9 ± 0.1PEBieri, Burger, et al., 1977Vertical value; LLK
11.3PESchmidt and Wilkins, 1972Vertical value; LLK
11.3PEMurrell and Schmidt, 1972Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+29.5 ± 0.2?EIOlmsted, Street, et al., 1964RDSH
CH3+13.14?EILampe and Field, 1959RDSH
C2H3+17.95?EILampe and Field, 1959RDSH
C2H5+13.81?EILampe and Field, 1959RDSH
C3H3+17.08?EILampe and Field, 1959RDSH
C3H5+13.13?EILampe and Field, 1959RDSH
C4H8+10.39 ± 0.02CH4PISteiner, Giese, et al., 1961RDSH
C4H9+10.35CH3PIChesnavich, Su, et al., 1978LLK
C4H9+10.56CH3EILossing and Semeluk, 1970RDSH
C4H9+10.57 ± 0.02CH3PISteiner, Giese, et al., 1961RDSH

De-protonation reactions

C5H11- + Hydrogen cation = Neopentane

By formula: C5H11- + H+ = C5H12

Quantity Value Units Method Reference Comment
Δr1711. ± 8.4kJ/molBranDePuy, Gronert, et al., 1989gas phase; B
Δr1720. ± 42.kJ/molCIDTGraul and Squires, 1990gas phase; B
Quantity Value Units Method Reference Comment
Δr1674. ± 8.8kJ/molH-TSDePuy, Gronert, et al., 1989gas phase; B

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
CapillarySqualane100.413.Heinzen, Soares, et al., 1999 
CapillarySqualane50.412.5Bajus, Veselý, et al., 1979Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane60.413.Chretien and Dubois, 1976 
PackedApolane110.408.8Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApolane130.409.8Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApolane150.410.6Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApolane170.411.3Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApolane190.411.8Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApolane210.412.1Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApolane230.412.3Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApolane90.407.6Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
CapillarySqualane50.412.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.413.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
PackedSqualane27.411.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.413.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.413.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.413.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
CapillarySqualane30.411.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane50.412.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.413.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm
PackedSqualane26.412.Zulaïca and Guiochon, 1966Column length: 10. m

Kovats' RI, non-polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillaryPetrocol DH-100415.3Haagen-Smit Laboratory, 1997He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)

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

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Column type Active phase I Reference Comment
CapillaryPetrocol DH408.4Censullo, Jones, et al., 200350. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryMethyl Silicone50.412.N/AN2; Column length: 74.6 m; Column diameter: 0.28 mm

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB414.Bramston-Cook, 201360. m/0.25 mm/1.0 μm, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryPetrocol DH414.Supelco, 2012100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryHP-5 MS412.Zenkevich, Makarov A.A., et al., 200930. m/0.25 mm/0.25 μm, Helium, 2. K/min, 220. C @ 10. min; Tstart: 50. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone413.Chen and Feng, 2007Program: not specified
CapillaryMethyl Silicone412.Feng and Mu, 2007Program: not specified
CapillaryOV-101413.Du and Liang, 2003Program: not specified
CapillaryPolydimethyl siloxane413.Junkes, Castanho, et al., 2003Program: not specified
CapillaryPONA415.Perkin Elmer Instruments, 2002Column length: 100. m; Phase thickness: 0.50 μm; Program: not specified
CapillarySPB-1409.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillarySPB-1409.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
PackedSE-30415.Robinson and Odell, 1971N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold)

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, 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.

Good, 1970
Good, W.D., The enthalpies of combustion and formation of the isomeric pentanes, J. Chem. Thermodyn., 1970, 2, 237-244. [all data]

Pilcher and Chadwick, 1967
Pilcher, G.; Chadwick, J.D.M., Measurements of heats of combustion by flame calorimetry. Part 4.-n-Pentane, isopentane, neopentane, Trans. Faraday Soc., 1967, 63, 2357-2361. [all data]

Prosen and Rossini, 1945
Prosen, E.J.; Rossini, F.D., Heats of combustion and formation of the paraffin hydrocarbons at 25° C, J. Res. NBS, 1945, 263-267. [all data]

Hossenlopp I.A., 1981
Hossenlopp I.A., Vapor heat capacities and enthalpies of vaporization of five alkane hydrocarbons, J. Chem. Thermodyn., 1981, 13, 415-421. [all data]

Scott D.W., 1974
Scott D.W., Chemical Thermodynamic Properties of Hydrocarbons and Related Substances. Properties of the Alkane Hydrocarbons, C1 through C10 in the Ideal Gas State from 0 to 1500 K. U.S. Bureau of Mines, Bulletin 666, 1974. [all data]

Scott D.W., 1974, 2
Scott D.W., Correlation of the chemical thermodynamic properties of alkane hydrocarbons, J. Chem. Phys., 1974, 60, 3144-3165. [all data]

Pitzer K.S., 1946
Pitzer K.S., The entropies and related properties of branched paraffin hydrocarbons, Chem. Rev., 1946, 39, 435-447. [all data]

DePuy, Gronert, et al., 1989
DePuy, C.H.; Gronert, S.; Barlow, S.E.; Bierbaum, V.M.; Damrauer, R., The Gas Phase Acidities of the Alkanes, J. Am. Chem. Soc., 1989, 111, 6, 1968, https://doi.org/10.1021/ja00188a003 . [all data]

Graul and Squires, 1990
Graul, S.T.; Squires, R.R., Gas-Phase Acidities Derived from Threshold Energies for Activated Reactions, J. Am. Chem. Soc., 1990, 112, 7, 2517, https://doi.org/10.1021/ja00163a007 . [all data]

Akkerman, Schat, et al., 1983
Akkerman, O.S.; Schat, G.; Evers, E.A.I.M.; Bickelhaupt, F., Recl. Trav. Chim. Pays-Bas, 1983, 102, 109. [all data]

Jonas, Schweitzer, et al., 1973
Jonas, A.E.; Schweitzer, G.K.; Grimm, F.A.; Carlson, T.A., The photoelectron spectra of the tetrafluoro and tetramethyl compounds of the group IV elements, J. Electron Spectrosc. Relat. Phenom., 1973, 1, 29. [all data]

Evans, Green, et al., 1972
Evans, S.; Green, J.C.; Joachim, P.J.; Orchard, A.F.; Turner, D.W.; Maier, J.P., Electronic structures of the Group IVB tetramethyls by helium-(I) photoelectron spectroscopy, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 905. [all data]

Dewar and Worley, 1969
Dewar, M.J.S.; Worley, S.D., Photoelectron spectra of molecules. I. Ionization potentials of some organic molecules and their interpretation, J. Chem. Phys., 1969, 50, 654. [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]

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]

Bieri, Burger, et al., 1977
Bieri, G.; Burger, F.; Heilbronner, E.; Maier, J.P., Valence ionization enrgies of hydrocarbons, Helv. Chim. Acta, 1977, 60, 2213. [all data]

Schmidt and Wilkins, 1972
Schmidt, W.; Wilkins, B.T., Das "Equivalent Orbital" (EO)-verfahren zur interpretation von photoelektronen(PE)-spektren: Neopentan, Angew. Chem., 1972, 84, 168. [all data]

Murrell and Schmidt, 1972
Murrell, J.N.; Schmidt, W., Photoelectron spectroscopic correlation of the molecular orbitals of methane, ethane, propane, isobutane and neopentane, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1709. [all data]

Olmsted, Street, et al., 1964
Olmsted, J., III; Street, K., Jr.; Newton, A.S., Excess-kinetic-energy ions in organic mass spectra, J. Chem. Phys., 1964, 40, 2114. [all data]

Lampe and Field, 1959
Lampe, F.W.; Field, F.H., The decomposition of neopentane under electron impact, J. Am. Chem. Soc., 1959, 81, 3238. [all data]

Steiner, Giese, et al., 1961
Steiner, B.; Giese, C.F.; Inghram, M.G., Photoionization of alkanes. Dissociation of excited molecular ions, J. Chem. Phys., 1961, 34, 189. [all data]

Chesnavich, Su, et al., 1978
Chesnavich, W.J.; Su, T.; Bowers, M.T., Reactions of vibrationally excited ions. A theoretical and experimental analysis of the reaction (C4H9+) + NH3 Ü NH4+ + C4H8, J. Am. Chem. Soc., 1978, 100, 4362. [all data]

Lossing and Semeluk, 1970
Lossing, F.P.; Semeluk, G.P., Free radicals by mass spectrometry. XLII.Ionization potentials and ionic heats of formation for C1-C4 alkyl radicals, Can. J. Chem., 1970, 48, 955. [all data]

Heinzen, Soares, et al., 1999
Heinzen, V.E.F.; Soares, M.F.; Yunes, R.A., Semi-empirical topological method for the prediction of the chromatographic retention of cis- and trans-alkene isomers and alkanes, J. Chromatogr. A, 1999, 849, 2, 495-506, https://doi.org/10.1016/S0021-9673(99)00530-0 . [all data]

Bajus, Veselý, et al., 1979
Bajus, M.; Veselý, V.; Leclercq, P.A.; Rijks, J.A., Steam cracking of hydrocarbons. 1. Pyrolysis of heptane, Ind. Eng. Chem. Prod. Res. Dev., 1979, 18, 1, 30-37, https://doi.org/10.1021/i360069a007 . [all data]

Chretien and Dubois, 1976
Chretien, J.R.; Dubois, J.-E., New Perspectives in the Prediction of Kovats Indices, J. Chromatogr., 1976, 126, 171-189, https://doi.org/10.1016/S0021-9673(01)84071-1 . [all data]

Riedo, Fritz, et al., 1976
Riedo, F.; Fritz, D.; Tarján, G.; Kováts, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 1976, 126, 63-83, https://doi.org/10.1016/S0021-9673(01)84063-2 . [all data]

Rijks and Cramers, 1974
Rijks, J.A.; Cramers, C.A., High precision capillary gas chromatography of hydrocarbons, Chromatographia, 1974, 7, 3, 99-106, https://doi.org/10.1007/BF02269819 . [all data]

Hively and Hinton, 1968
Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 1968, 6, 4, 203-217, https://doi.org/10.1093/chromsci/6.4.203 . [all data]

Tourres, 1967
Tourres, D.A., Structure moléculaire et rétention en chromatographie en phase gazeuse. Influence de la température sur l'indice de rétention d'alcanes isomères, J. Chromatogr., 1967, 30, 357-377, https://doi.org/10.1016/S0021-9673(00)84168-0 . [all data]

Zulaïca and Guiochon, 1966
Zulaïca, J.; Guiochon, G., Analyse des hauts polymères par chromatographie en phase gazeuse de leurs produits de pyrolyse. II. Application à quelques hydrocarbures macromoléculaires purs, Bull. Soc. Chim. Fr., 1966, 4, 1351-1363. [all data]

Haagen-Smit Laboratory, 1997
Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22. [all data]

Censullo, Jones, et al., 2003
Censullo, A.C.; Jones, D.R.; Wills, M.T., Speciation of the volatile organic compounds (VOCs) in solventborne aerosol coatings by solid phase microextraction-gas chromatography, J. Coat. Technol., 2003, 75, 936, 47-53, https://doi.org/10.1007/BF02697922 . [all data]

Bramston-Cook, 2013
Bramston-Cook, R., Kovats indices for C2-C13 hydrocarbons and selected oxygenated/halocarbons with 100 % dimethylpolysiloxane columns, 2013, retrieved from http://lotusinstruments.com/monographs/List .... [all data]

Supelco, 2012
Supelco, CatalogNo. 24160-U, Petrocol DH Columns. Catalog No. 24160-U, 2012, retrieved from http://www.sigmaaldrich.com/etc/medialib/docs/Supelco/Datasheet/1/w97949.Par.0001.File.tmp/w97949.pdf. [all data]

Zenkevich, Makarov A.A., et al., 2009
Zenkevich, I.G.; Makarov A.A.; Schrader, S.; Moeder, M., A new version of an additive scheme for the prediction of gas chromatographic retention indices of the 211 structural isomers of 4-nonylphenol, J. Chromatogr. A, 2009, 1216, 18, 4097-4106, https://doi.org/10.1016/j.chroma.2009.03.021 . [all data]

Chen and Feng, 2007
Chen, Y.; Feng, C., QSPR study on gas chromatography retention index of some organic pollutants, Comput. Appl. Chem. (China), 2007, 24, 10, 1404-1408. [all data]

Feng and Mu, 2007
Feng, H.; Mu, L.-L., Quantitative structure-retention relationships for alkane and its derivatives based on electrotopological state index and molecular shape index, Chem. Ind. Engineering (Chinese), 2007, 24, 2, 161-168. [all data]

Du and Liang, 2003
Du, Y.; Liang, Y., Data mining for seeking accurate quantitative relationship between molecular structure and GC retention indices of alkanes by projection pursuit, Comput. Biol. Chem., 2003, 27, 3, 339-353, https://doi.org/10.1016/S1476-9271(02)00081-6 . [all data]

Junkes, Castanho, et al., 2003
Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2003, 2, 1, 33-49. [all data]

Perkin Elmer Instruments, 2002
Perkin Elmer Instruments, Detailed hydrocarbon analysis (DHAX) Model 4015, 2002, retrieved from http://www.perkinelmer.com/instruments. [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]

Robinson and Odell, 1971
Robinson, P.G.; Odell, A.L., A system of standard retention indices and its uses. The characterisation of stationary phases and the prediction of retention indices, J. Chromatogr., 1971, 57, 1-10, https://doi.org/10.1016/0021-9673(71)80001-8 . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, References