Benzene, hexafluoro-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible 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 as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Δfgas-1015.kJ/molSemiStewart, 2004 
Δfgas-956.0 ± 1.2kJ/molCcrCox, Gundry, et al., 1969ALS

Condensed 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-991.7 ± 1.2kJ/molCcrCox, Gundry, et al., 1969ALS
Quantity Value Units Method Reference Comment
Δcliquid-2041. ± 8.4kJ/molCcrKrech, Price, et al., 1972ΔEr=-489.0 kcal/mol; ALS
Δcliquid-2443.6 ± 1.2kJ/molCcrCox, Gundry, et al., 1969ALS
Quantity Value Units Method Reference Comment
liquid280.79J/mol*KN/AMesserly and Finke, 1970DH
liquid279.91J/mol*KN/ACounsell, Green, et al., 1965DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
225.03298.15Wilhelm, Lainez, et al., 1987DH
222.0300.Gorbunova, Grigoriev, et al., 1982T = 280 to 353 K. Data also given by equation.; DH
221.6298.15Gorbunova, Simonov, et al., 1982T = 280 to 680 K. Data calculated from the equation: Cp(liq) (kJ/kg*K) = 1.19132 - 1.0716x10-3T + 3.59x10-6T2.; DH
221.3298.76Gorbunova, Simonov, et al., 1982, 2T = 284 to 350 K. Value is unsmoothed experimental datum. Cp (298.76 K) given as 1.1892 J/g*K.; DH
221.58298.15Messerly and Finke, 1970T = 13 to 342 K.; DH
221.58298.15Counsell, Green, et al., 1965T = 10 to 310 K.; DH

Phase change 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil353.4 ± 0.3KAVGN/AAverage of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus278.2 ± 0.2KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple278.30KN/AMesserly and Finke, 1970, 2Uncertainty assigned by TRC = 0.02 K; TRC
Ttriple278.14KN/APaukov and Glukhikh, 1967Crystal phase 1 phase; Uncertainty assigned by TRC = 0.15 K; TRC
Ttriple278.25KN/ACounsell, Green, et al., 1965, 2Uncertainty assigned by TRC = 0.02 K; TRC
Quantity Value Units Method Reference Comment
Tc517. ± 1.KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Pc33. ± 3.barAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.3351l/molN/ADouslin, Harrison, et al., 1969Uncertainty assigned by TRC = 0.0017 l/mol; TRC
Quantity Value Units Method Reference Comment
ρc2.958mol/lN/AHales and Townsend, 1974Uncertainty assigned by TRC = 0.0029 mol/l; Liquid density determined by magnetically balanced float up to 490 K, see J.L.Hales, 1970-128. Critical D by equation due to Riedel.; TRC
ρc2.65mol/lN/AMousa, Kay, et al., 1972Uncertainty assigned by TRC = 0.0264 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap35.9 ± 0.6kJ/molAVGN/AAverage of 9 values; Individual data points

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
354.70.991Aldrich Chemical Company Inc., 1990BS
354. to 355.0.991PCR Inc., 1990BS

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
31.66353.3N/AMajer and Svoboda, 1985 
36.5293.N/ADouslin and Osborn, 2002Based on data from 275. to 387. K.; AC
34.4333.EBAmbrose, Ewing, et al., 1990Based on data from 318. to 376. K.; AC
31.8425.N/ADavies, Ewing, et al., 1988Based on data from 403. to 516. K.; AC
36.5293.AStephenson and Malanowski, 1987Based on data from 278. to 354. K.; AC
33.2363.AStephenson and Malanowski, 1987Based on data from 348. to 389. K.; AC
32.2399.AStephenson and Malanowski, 1987Based on data from 384. to 462. K.; AC
31.8473.AStephenson and Malanowski, 1987Based on data from 458. to 517. K.; AC
35.7308.N/APatrick and Tomes, 1980Based on data from 293. to 323. K.; AC
36.2292.MMFindlay, 1969Based on data from 278. to 321. K.; AC
32.2378.EBEvans and Tiley, 1966Based on data from 363. to 516. K.; AC
35.1308.N/APatrick and Prosser, 1964Based on data from 293. to 356. K.; AC
35.5308.N/APatrick and Prosser, 1964Based on data from 293. to 358. K. See also Boublik, Fried, et al., 1984.; AC

Enthalpy of vaporization

ΔvapH = A exp(-βTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kJ/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) A (kJ/mol) β Tc (K) Reference Comment
301. to 377.55.090.3016516.7Majer and Svoboda, 1985 

Antoine Equation Parameters

log10(P) = A − (B / (T + C))
    P = vapor pressure (bar)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
353.40 to 516.674.631271563.21-15.19Douslin, Harrison, et al., 1969, 2Coefficents calculated by NIST from author's data.
277.89 to 321.003.987511153.509-64.352Findlay, 1969Coefficents calculated by NIST from author's data.
310.4 to 361.944.143561220.117-58.543Counsell, Green, et al., 1965Coefficents calculated by NIST from author's data.
278.4 to 387.194.160541229.449-57.503Douslin and Osborn, 1965Coefficents calculated by NIST from author's data.

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
49.2263.AStephenson and Malanowski, 1987Based on data from 215. to 278. K. See also Douslin and Osborn, 2002.; AC
49.8253.IP,AScott and Osborn, 1979Based on data from 238. to 268. K.; AC
46.0316.BCounsell, Green, et al., 1965, 2AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
11.585278.30Messerly and Finke, 1970DH
11.590278.25Counsell, Green, et al., 1965DH
11.59278.3Domalski and Hearing, 1996AC

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
41.63278.30Messerly and Finke, 1970DH
41.65278.25Counsell, Green, et al., 1965DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Mass spectrum (electron ionization), UV/Visible spectrum, 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, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, UV/Visible 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-3049
NIST MS number 231244

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.


UV/Visible 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: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Hitchcock, Fischer, et al., 1987
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 1398
Instrument n.i.g.
Melting point 5.3
Boiling point 80.2

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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
PackedC78, Branched paraffin130.546.8Dallos, Sisak, et al., 2000He; Column length: 3.3 m
PackedC78, Branched paraffin130.548.7Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedSqualane50.576.Müller, Dietrich, et al., 1983 
PackedSqualane100.571.Vernon and Edwards, 1975N2, DCMS-treated Celite; Column length: 1. m
PackedApiezon L100.569.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m

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

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Column type Active phase I Reference Comment
PackedSE-30600.Peng, Ding, et al., 1988He, Supelcoport and Chromosorb, 40. C @ 4. min, 10. K/min, 250. C @ 60. min; Column length: 3.05 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101592.Zenkevich, 200825. m/0.25 mm/0.20 μm, Nitrogen, 60. C @ 0. min, 6. K/min, 240. C @ 0. min
CapillaryOV-101609.Zenkevich, Eliseenkov, et al., 2006Nitrogen, 6. K/min, 240. C @ 10. min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 60. C

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

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

Stewart, 2004
Stewart, J.J.P., Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation, J. Mol. Model, 2004, 10, 1, 6-10, https://doi.org/10.1007/s00894-003-0157-6 . [all data]

Cox, Gundry, et al., 1969
Cox, J.D.; Gundry, H.A.; Harrop, D.; Head, A.J., Thermodynamic properties of fluorine compounds. 9. Enthalpies of formation of some compounds containing the pentafluorophenyl group, J. Chem. Thermodyn., 1969, 1, 77-87. [all data]

Krech, Price, et al., 1972
Krech, M.; Price, S.J.W.; Yared, W.F., Determination of the heat of formation of hexafluorobenzene, Can. J. Chem., 1972, 50, 2935-2938. [all data]

Messerly and Finke, 1970
Messerly, J.F.; Finke, H.L., Hexafluorobenzene and 1,3-difluorobenzene. Low-temperature calorimetric studies and chemical thermodynamic properties, J. Chem. Thermodynam., 1970, 2, 867-880. [all data]

Counsell, Green, et al., 1965
Counsell, J.F.; Green, J.H.S.; Hales, J.L.; Martin, J.F., Thermodynamic properties of fluorine compounds. Part 2. Physical and thermodynamic properties of hexafluorobenzene, Trans. Faraday Soc., 1965, 61, 212-218. [all data]

Wilhelm, Lainez, et al., 1987
Wilhelm, E.; Lainez, A.; Berkane, M.; Roux-Desgranges, G.; Roux, A.H.; Grolier, J.-P.E., Hydrocarbon/fluorohydrocarbon solutions: thermodyanmic studies on an important class of materials, Calorim. Anal. Therm., 1987, 18, 95-99. [all data]

Gorbunova, Grigoriev, et al., 1982
Gorbunova, N.I.; Grigoriev, V.A.; Simonov, V.M.; Shipova, V.A., Heat capacity of liquid benzene and hexafluorobenzene at atmospheric pressure, Int. J. Thermophysics, 1982, 3, 1-15. [all data]

Gorbunova, Simonov, et al., 1982
Gorbunova, N.I.; Simonov, V.M.; Shipova, V.A., The enthalpy of benzene and hexafluorobenzene in the temperature range of 290-680 K and pressure range 0.1-20.0 MPa, Proc. Symp. Thermophys. Prop. 8th(2), 1982, 409-14. [all data]

Gorbunova, Simonov, et al., 1982, 2
Gorbunova, N.I.; Simonov, V.M.; Shipova, V.A., Thermodynamic properties of hexafluorobenzene, Dokl. Akad. Nauk, 1982, SSSR 266, 850-853. [all data]

Messerly and Finke, 1970, 2
Messerly, J.F.; Finke, H.L., hexafluorobenzene and 1,3-difluorobenzene low temperature calorimetric studies and chemical thermodynamic properties, J. Chem. Thermodyn., 1970, 2, 867-80. [all data]

Paukov and Glukhikh, 1967
Paukov, I.E.; Glukhikh, L.K., Low temperature specific heats and absolute entropies of hexafluorobenzene and pentafluorochlorobenzene, Zh. Vses. Khim. O-va. im. D. I. Mendeleeva, 1967, 12, 236-7. [all data]

Counsell, Green, et al., 1965, 2
Counsell, J.F.; Green, J.H.S.; Hales, J.L.; Martin, J.F., Thermodynamic properties of fluorine compounds Part 2.-Physical and thermodynamic properties of hexafluorobenzene, Trans. Faraday Soc., 1965, 61, 212. [all data]

Douslin, Harrison, et al., 1969
Douslin, D.R.; Harrison, R.H.; Moore, R.T., Pressure-Volume-Temperature Relations of Hexafluorobenzene, J. Chem. Thermodyn., 1969, 1, 305-19. [all data]

Hales and Townsend, 1974
Hales, J.L.; Townsend, R., Liquid Densities from 293 to 490 K of Eight Fluorinated Aromatic Comp., J. Chem. Thermodyn., 1974, 6, 111-6. [all data]

Mousa, Kay, et al., 1972
Mousa, A.H.N.; Kay, W.B.; Kreglewski, A., The critical constants of binary mixtures of certain perfluoro-compounds with alkanes, J. Chem. Thermodyn., 1972, 4, 301-11. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

PCR Inc., 1990
PCR Inc., Research Chemicals Catalog 1990-1991, PCR Inc., Gainesville, FL, 1990, 1. [all data]

Majer and Svoboda, 1985
Majer, V.; Svoboda, V., Enthalpies of Vaporization of Organic Compounds: A Critical Review and Data Compilation, Blackwell Scientific Publications, Oxford, 1985, 300. [all data]

Douslin and Osborn, 2002
Douslin, D.R.; Osborn, A., Pressure measurements in the 0.01-30 torr range with an inclined-piston gauge, J. Sci. Instrum., 2002, 42, 6, 369-373, https://doi.org/10.1088/0950-7671/42/6/301 . [all data]

Ambrose, Ewing, et al., 1990
Ambrose, D.; Ewing, M.B.; Ghiassee, N.B.; Sanchez Ochoa, J.C., The ebulliometric method of vapour-pressure measurement: vapour pressures of benzene, hexafluorobenzene, and naphthalene, The Journal of Chemical Thermodynamics, 1990, 22, 6, 589-605, https://doi.org/10.1016/0021-9614(90)90151-F . [all data]

Davies, Ewing, et al., 1988
Davies, D.R.; Ewing, M.B.; Hugill, J.A.; McGlashan, M.L., The critical temperature, the critical pressure, and the dependence of vapour pressure on temperature for dodecafluorocyclohexane and hexafluorobenzene, Can. J. Chem., 1988, 66, 4, 760-762, https://doi.org/10.1139/v88-131 . [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]

Patrick and Tomes, 1980
Patrick, C.R.; Tomes, F., The vapour pressures and excess free energies of mixing of the systems hexafluorobenzene-carbon tetrachloride and hexafluorobenzene-perfluoromethylcyclohexane, Journal of Fluorine Chemistry, 1980, 15, 4, 267-278, https://doi.org/10.1016/S0022-1139(00)81462-1 . [all data]

Findlay, 1969
Findlay, T.J.V., Vapor pressures of fluorobenzenes from 5 to 50.deg.C, J. Chem. Eng. Data, 1969, 14, 2, 229-231, https://doi.org/10.1021/je60041a012 . [all data]

Evans and Tiley, 1966
Evans, F.D.; Tiley, P.F., Vapour pressures and critical constants of hexafluoro-, pentafluoro-, chloropentafluoro-, and bromopentafluoro-benzene, J. Chem. Soc., B:, 1966, 134, https://doi.org/10.1039/j29660000134 . [all data]

Patrick and Prosser, 1964
Patrick, C.R.; Prosser, G.S., Vapour pressures and related properties of hexafluorobenzene and of pentafluorobenzene, Trans. Faraday Soc., 1964, 60, 700, https://doi.org/10.1039/tf9646000700 . [all data]

Boublik, Fried, et al., 1984
Boublik, T.; Fried, V.; Hala, E., The Vapour Pressures of Pure Substances: Selected Values of the Temperature Dependence of the Vapour Pressures of Some Pure Substances in the Normal and Low Pressure Region, 2nd ed., Elsevier, New York, 1984, 972. [all data]

Douslin, Harrison, et al., 1969, 2
Douslin, D.R.; Harrison, R.H.; Moore, R.T., Pressure-Volume-Temperature Relations of Hexafluorobenzene, J. Chem. Thermodyn., 1969, 1, 3, 305-319, https://doi.org/10.1016/0021-9614(69)90050-0 . [all data]

Douslin and Osborn, 1965
Douslin, D.R.; Osborn, A., Pressure Measurements in the 0·01-30 Torr with an Inclined-Piston Gauge, J. Sci. Instrum., 1965, 42, 6, 369-373, https://doi.org/10.1088/0950-7671/42/6/301 . [all data]

Scott and Osborn, 1979
Scott, D.W.; Osborn, A.G., Representation of vapor-pressure data, J. Phys. Chem., 1979, 83, 21, 2714-2723, https://doi.org/10.1021/j100484a007 . [all data]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Hitchcock, Fischer, et al., 1987
Hitchcock, H.P.; Fischer, P.; Gedanken, A.; Robin, M.B., Antibonding α valence MOs in the inner-shell and outer-shell spectra of the fluorobenzenes, J. Phys. Chem., 1987, 91, 531-540. [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]

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]

Müller, Dietrich, et al., 1983
Müller, U.; Dietrich, P.; Prescher, D., Gaschromatographische Untersuchungen an Perfluor-Carbonverbindungen. II. Zur Gaschromatographischen Trennung von Gemischen Längerkettiger Perfluoralkane und Perfluoralkene, J. Chromatogr., 1983, 259, 243-254, https://doi.org/10.1016/S0021-9673(01)88005-5 . [all data]

Vernon and Edwards, 1975
Vernon, F.; Edwards, G.T., Gas-liquid chromatography on fluorinated stationary phases. I. Hydrocarbons and fluorocarbons, J. Chromatogr., 1975, 110, 1, 73-80, https://doi.org/10.1016/S0021-9673(00)91212-3 . [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]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]

Zenkevich, 2008
Zenkevich, I.G., Experimental data, Personal communication, 2008. [all data]

Zenkevich, Eliseenkov, et al., 2006
Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 2006, 3, 2, 131-140. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References