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4-tert-Butyltoluene

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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
Deltafgas-57. ± 2.kJ/molCcbBrown and Domash, 1956Unpublished results

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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil464. ± 3.KAVGN/AAverage of 12 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus222. ± 7.KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap52.2 ± 0.1kJ/molGSVerevkin, Kozlova, et al., 2008Based on data from 279. - 323. K.; AC
Deltavap52.2 ± 0.6kJ/molN/AVerevkin, 1998AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
52.3 ± 0.5296.GSVerevkin, 1998Based on data from 279. - 314. K.; AC
49.1357.AStephenson and Malanowski, 1987Based on data from 342. - 465. K. See also Fel'dman, Savko, et al., 1973.; AC

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:


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 compiled by: Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C11H16+ (ion structure unspecified)

Ionization energy determinations

IE (eV) Method Reference Comment
8.28 ± 0.02EIOrlov, Misharev, et al., 1986 
8.12PEBaidin, Misharev, et al., 1985 
8.31PEBaidin, Misharev, et al., 1985Vertical value

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C10H13+9.6 ± 0.1CH3EIOrlov, Misharev, et al., 1986 

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director


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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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 NIST Mass Spectrometry Data Center, 1990.
NIST MS number 118836

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, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, 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 Kusakov, et al., 1963
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. 20227
Instrument unknown
Melting point - 52
Boiling point 190

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics 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
CapillaryHP-160.1072.Zhang, Li, et al., 1992N2; Column length: 25. m; Column diameter: 0.20 mm
CapillaryHP-160.1072.Zhang, Li, et al., 1992N2; Column length: 25. m; Column diameter: 0.20 mm
CapillaryOV-101100.1085.Gerasimenko and Nabivach, 1982N2; Column length: 50. m; Column diameter: 0.30 mm
CapillaryOV-101120.1091.Gerasimenko and Nabivach, 1982N2; Column length: 50. m; Column diameter: 0.30 mm
CapillaryOV-101140.1097.Gerasimenko and Nabivach, 1982N2; Column length: 50. m; Column diameter: 0.30 mm
CapillarySqualane86.1072.3Macák, Nabivach, et al., 1982N2; Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane96.1074.7Macák, Nabivach, et al., 1982N2; Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101100.1084.6Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
CapillaryOV-101120.1091.3Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
CapillaryOV-101140.1097.3Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
CapillarySqualane86.1072.3Nabivach, Bur'yan, et al., 1978Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane96.1074.7Nabivach, Bur'yan, et al., 1978Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane80.1069.11Soják and Rijks, 1976H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySE-3065.1072.2Svob and Deur-Siftar, 1974He; Column length: 25.5 m; Column diameter: 0.5 mm
CapillarySqualane100.1075.6Svob and Deur-Siftar, 1974He; Column length: 10.5 m; Column diameter: 0.25 mm

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-1011076.Hayes and Pitzer, 1982110. m/0.25 mm/0.20 «mu»m, He, 1. K/min; Tstart: 35. C; Tend: 200. C
CapillaryApiezon L1097.Louis, 1971N2, 1. K/min; Column length: 50. m; Column diameter: 0.25 mm; Tstart: 60. C

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

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Column type Active phase I Reference Comment
CapillaryPetrocol DH-1001091.95Haagen-Smit Laboratory, 1997He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryCarbowax 20M90.1304.9Döring, Estel, et al., 1974Column length: 100. m; Column diameter: 0.2 mm
CapillaryCarbowax 600090.1355.1Svob and Deur-Siftar, 1974He; Column length: 10. m; Column diameter: 0.25 mm

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

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Column type Active phase I Reference Comment
CapillaryDB-11072.5Sun and Stremple, 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillaryHP-51101.Isidorov, Krajewska, et al., 200130. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 180. C
CapillaryOV-11079.5Gautzsch and Zinn, 19968. K/min; Tstart: 35. C; Tend: 300. C
CapillaryPetrocol DH1079.White, Hackett, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryUltra-11073.37Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 1. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-11077.11Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 2. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-11079.53Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 3. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-21089.21Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 1. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-21093.17Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 2. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-21095.91Haynes and Pitzer, 198550. m/0.22 mm/0.33 «mu»m, He, 3. K/min; Tstart: -30. C; Tend: 240. C
CapillaryOV-1011076.Hayes and Pitzer, 1981108. m/0.25 mm/0.2 «mu»m, 1. K/min; Tstart: 35. C; Tend: 200. C

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryMethyl Silicone120.1091.Chen and Feng, 2006 
CapillarySqualane140.1087.Protic, Svob, et al., 1980He; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane95.41066.Sojak and Vigdergauz, 1978H2
CapillarySqualane130.1088.Papazova and Pankova, 1975N2; Column length: 100. m; Column diameter: 0.25 mm

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB1094.Bramston-Cook, 201360. m/0.25 mm/1.0 «mu»m, Helium, 45. C @ 1.45 min, 3.6 K/min, 210. C @ 2.72 min
CapillaryPetrocol DH1081.Supelco, 2012100. m/0.25 mm/0.50 «mu»m, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryPetrocol DH1091.Supelco, 2012100. m/0.25 mm/0.50 «mu»m, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone1092.Spieksma, 1999Program: not specified
CapillaryMethyl Silicone1078.Zenkevich and Tsibulskaya, 1997Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1076.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-40M100.1341.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M100.1341.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M120.1353.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M140.1365.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M160.1379.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M80.1329.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryCarbowax 20M90.1305.Sutter, Peterson, et al., 1997 

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 20M1305.Ivanciuc, Ivanciuc, et al., 2001Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1355.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics 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.

Brown and Domash, 1956
Brown, H.C.; Domash, L., Steric effects in displacement reactions. XI. The heats of reaction of diborane with pyridine bases. Steric strains in homomorphs of o-t-butyltoluene and hemimellitene, J. Am. Chem. Soc., 1956, 78, 5384-5386. [all data]

Verevkin, Kozlova, et al., 2008
Verevkin, Sergey P.; Kozlova, Svetlana A.; Emel'yanenko, Vladimir N.; Goodrich, Peter; Hardacre, Christopher, Thermochemistry of Ionic Liquid-Catalyzed Reactions. Experimental and Theoretical Study of Chemical Equilibria of Isomerization and Transalkylation of tert -Butylbenzenes, J. Phys. Chem. A, 2008, 112, 44, 11273-11282, https://doi.org/10.1021/jp806410x . [all data]

Verevkin, 1998
Verevkin, Sergey P., Thermochemical properties of branched alkylsubstituted benzenes, The Journal of Chemical Thermodynamics, 1998, 30, 8, 1029-1040, https://doi.org/10.1006/jcht.1998.0370 . [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]

Fel'dman, Savko, et al., 1973
Fel'dman, I.N.; Savko, V.V.; Mamai, U.I.; Finkel'shtein, M.F., Russ. J. Phys. Chem., 1973, 47, 1531. [all data]

Orlov, Misharev, et al., 1986
Orlov, V.; Misharev, A.; Takhistox, V., Determination of the enthalpy of formation of para-substituted «alpha»,«alpha»-dimethyl cations in the gas phase, Izv. Akad. Nauk SSSR Ser. Khim., 1986, 9, 2006. [all data]

Baidin, Misharev, et al., 1985
Baidin, V.N.; Misharev, A.D.; Takhistov, V.V., Effect of alkyl substituents on the ionization potentials of halogenobenzenes, Zh. Org. Khim., 1985, 21, 817. [all data]

Kusakov, et al., 1963
Kusakov, M.M., et al., Ultraviolet absorption spectra of aromatic Hydrocarbons, 1963, 65. [all data]

Zhang, Li, et al., 1992
Zhang, M.J.; Li, S.D.; Chen, B.J., Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions, Chromatographia, 1992, 33, 3/4, 138-146, https://doi.org/10.1007/BF02275894 . [all data]

Gerasimenko and Nabivach, 1982
Gerasimenko, V.A.; Nabivach, V.M., Relationship between molecular structure and gas chromatographic retention of alkylbenzenes C8-C1 2 on polydimethylsiloxane, Zh. Anal. Khim., 1982, 37, 110-116. [all data]

Macák, Nabivach, et al., 1982
Macák, J.; Nabivach, V.; Buryan, P.; Sindler, S., Dependence of retention indices of alkylbenzenes on their molecular structure, J. Chromatogr., 1982, 234, 2, 285-302, https://doi.org/10.1016/S0021-9673(00)81867-1 . [all data]

Gerasimenko, Kirilenko, et al., 1981
Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 1981, 208, 1, 9-16, https://doi.org/10.1016/S0021-9673(00)87953-4 . [all data]

Nabivach, Bur'yan, et al., 1978
Nabivach, V.M.; Bur'yan, P.; Matsak, I., Retention indices of aromatic hydrocarbons on a squalane capillary column, Zh. Anal. Khim., 1978, 33, 7, 1108-1113. [all data]

Soják and Rijks, 1976
Soják, L.; Rijks, J.A., Capillary gas chromatography of alkylbenzenes. I. Some problems encountered with the precision of the retention indcies of alkylbenzenes, J. Chromatogr., 1976, 119, 505-521, https://doi.org/10.1016/S0021-9673(00)86812-0 . [all data]

Svob and Deur-Siftar, 1974
Svob, V.; Deur-Siftar, D., Kovats Retention Indices in the Identification of Alkylbenzene Degradation Products, J. Chromatogr., 1974, 91, 677-689, https://doi.org/10.1016/S0021-9673(01)97947-6 . [all data]

Hayes and Pitzer, 1982
Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kováts indices, J. Chromatogr., 1982, 253, 179-198, https://doi.org/10.1016/S0021-9673(01)88376-X . [all data]

Louis, 1971
Louis, R., Kovats-index-tafeln zur gaschromatographischen analyse von kohlenwasserstoffgemischen, Erdoel Kohle Erdgas Petrochem., 1971, 24, 2, 88-94. [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]

Döring, Estel, et al., 1974
Döring, C.E.; Estel, D.; Fischer, R., Kapillar-gaschromatographische Charakterisierung von C10-bis C12-Aromaten, J. Prakt. Chem., 1974, 316, 1, 1-12, https://doi.org/10.1002/prac.19743160102 . [all data]

Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]

Isidorov, Krajewska, et al., 2001
Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 2001, 923, 1-2, 127-136, https://doi.org/10.1016/S0021-9673(01)00929-3 . [all data]

Gautzsch and Zinn, 1996
Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 1996, 43, 3/4, 163-176, https://doi.org/10.1007/BF02292946 . [all data]

White, Hackett, et al., 1992
White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 1992, 15, 2, 105-120, https://doi.org/10.1002/jhrc.1240150211 . [all data]

Haynes and Pitzer, 1985
Haynes, P.C., Jr.; Pitzer, E.W., Disengaging solutes in shale- and petroleum-derived jet fuels by altering GC programmed temperature rates, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1985, 8, 5, 230-242, https://doi.org/10.1002/jhrc.1240080504 . [all data]

Hayes and Pitzer, 1981
Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75. [all data]

Chen and Feng, 2006
Chen, Y.; Feng, C.-I., Regerating the spent metal-contaminated cracking catalyst by ozalic acid, J. Shanxi Univ. (Nat. Sci. Ed.), 2006, 29, 4, 414-420. [all data]

Protic, Svob, et al., 1980
Protic, G.; Svob, V.; Deur-Siftar, D., Mass spectrometric and gas chromatographic data in hydrocarbon analyse, Sci. Papers of the Prague Institute of Chem. Technol., 1980, D42, 139-147. [all data]

Sojak and Vigdergauz, 1978
Sojak, L.; Vigdergauz, M.S., Comparison of interpolation methods for the interpretation of retention data in gas chromatography, J. Chromatogr., 1978, 148, 1, 159-167, https://doi.org/10.1016/S0021-9673(00)99332-4 . [all data]

Papazova and Pankova, 1975
Papazova, D.I.; Pankova, M.C., Identification of individual aromatic hydrocarbons in kerosene fraction (b.p. 150-250 °), J. Chromatogr., 1975, 105, 2, 411-414, https://doi.org/10.1016/S0021-9673(01)82276-7 . [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]

Spieksma, 1999
Spieksma, W., Determination of vapor liquid equilibrium from the Kovats retention index on dimethylsilicone using the Wilson mixing tool, J. Hi. Res. Chromatogr., 1999, 22, 10, 565-588, https://doi.org/10.1002/(SICI)1521-4168(19991001)22:10<565::AID-JHRC565>3.0.CO;2-2 . [all data]

Zenkevich and Tsibulskaya, 1997
Zenkevich, I.G.; Tsibulskaya, I.A., Group identification of organic compounds by gas-chromatographic retention indices and partition coefficients in the hexane-nitromethane system, Zh. Fiz. Khim., 1997, 71, 2, 341-346. [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]

Nesterov, Nesterova, et al., 2000
Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 2000, 43, 4, 39-45. [all data]

Sutter, Peterson, et al., 1997
Sutter, J.M.; Peterson, T.A.; Jurs, P.C., Prediction of gas chromatographic retention indices of alkylbenzenes, Anal. Chim. Acta., 1997, 342, 2-3, 113-122, https://doi.org/10.1016/S0003-2670(96)00578-8 . [all data]

Ivanciuc, Ivanciuc, et al., 2001
Ivanciuc, O.; Ivanciuc, T.; Klein, D.J.; Seitz, W.A.; Balaban, A.T., Quantitative structure-retention relationships for gas chromatographic retention indices of alkylbenzenes with molecular graph descriptors, SAR QSAR Environ. Res., 2001, 11, 5-6, 419-452, https://doi.org/10.1080/10629360108035362 . [all data]


Notes

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