Pentane, 3-ethyl-3-methyl-

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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-215.0 ± 1.3kJ/molCcbProsen and Rossini, 1945ALS

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
127.99200.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 good agreement with experimental data available for alkanes. However, large uncertainties could be expected at high temperatures.; GT
173.30273.15
188.0 ± 1.9298.15
189.07300.
244.60400.
293.21500.
334.72600.
370.28700.
400.83800.
427.19900.
450.201000.
470.281100.
487.851200.
502.081300.
518.821400.
531.371500.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
247.27403.3Barrow G.M., 1951GT
275.73462.6
303.76521.7

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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

Octane = Pentane, 3-ethyl-3-methyl-

By formula: C8H18 = C8H18

Quantity Value Units Method Reference Comment
Δr-3.1 ± 0.88kJ/molCisoProsen and Rossini, 1945, 2liquid phase; Calculated from ΔHc

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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-1010.765.Skrbic, 1997 
CapillarySqualane25.769.Hilal, Carreira, et al., 1994 
CapillaryOV-160.772.Engewald, Maurer, et al., 1989 
CapillarySqualane50.773.8Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillarySqualane70.776.9Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillaryOV-10140.768.4Boneva and Dimov, 1986100. m/0.27 mm/0.9 μm
CapillaryOV-10150.769.3Boneva and Dimov, 1986100. m/0.27 mm/0.9 μm
CapillaryOV-10160.770.2Boneva and Dimov, 1986100. m/0.27 mm/0.9 μm
CapillaryOV-10170.771.2Boneva and Dimov, 1986100. m/0.27 mm/0.9 μm
CapillaryDB-160.772.Lubeck and Sutton, 1983Column length: 60. m; Column diameter: 0.264 mm
CapillaryDB-160.772.2Lubeck and Sutton, 198360. m/0.259 mm/1. μm
CapillaryOV-10150.769.Johansen and Ettre, 1982100. m/0.27 mm/0.20 μm
CapillaryOV-10150.769.Johansen and Ettre, 198255. m/0.27 mm/0.9 μm
CapillarySF-9650.769.Johansen and Ettre, 198291.4 m/0.31 mm/0.20 μm
PackedTriacontane80.780.Castello and D'Amato, 1979He, Chromosorb W AW (60-80 mesh); Column length: 3. m
PackedSqualane80.780.Castello and D'Amato, 1979He, Chromosorb W AW (60-80 mesh); Column length: 3. m
CapillarySqualane70.778.6Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane60.776.Chretien and Dubois, 1976 
CapillarySqualane50.774.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.778.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.774.1Dimov and Schopov, 1971Column length: 100. m; Column diameter: 0.25 mm
PackedSE-3080.781.Mitra and Saha, 1970N2
PackedSqualane25.769.Mitra and Saha, 1970N2
PackedSqualane80.780.Mitra and Saha, 1970N2
CapillarySqualane40.772.Matukuma, 1969N2; Column length: 91.4 m; Column diameter: 0.25 mm
PackedSqualane27.769.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.774.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.777.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.781.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
CapillarySqualane30.770.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane50.774.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.778.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm
PackedSqualane40.772.Evans, 1966Untreated celite; Column length: 1.8 m
PackedSqualane55.775.Evans, 1966Untreated celite; Column length: 1.8 m
PackedSqualane70.778.Evans, 1966Untreated celite; Column length: 1.8 m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-101764.Hayes and Pitzer, 1982110. m/0.25 mm/0.20 μm, He, 1. K/min; Tstart: 35. C; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryPetrocol DH-100766.5Haagen-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 DH768.4Censullo, Jones, et al., 200350. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillaryPetrocol DH765.42Subramaniam, Bochniak, et al., 1994100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryPetrocol DH766.White, Hackett, et al., 1992100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryUltra-1763.06Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-1765.47Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-1766.94Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-2764.38Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-2766.76Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-2768.22Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C
CapillaryOV-101764.Hayes and Pitzer, 1981108. m/0.25 mm/0.2 μm, 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 Silicone50.774.N/AN2; Column length: 74.6 m; Column diameter: 0.28 mm
CapillarySqualane100.783.Dimov N., 1976 
CapillarySqualane70.778.Dimov N., 1976 
CapillarySqualane86.773.Vigdergauz and Martynov, 1971He; Column length: 150. m; Column diameter: 0.35 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 CB770.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 DH768.Supelco, 2012100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryOV-101770.Orav, Kailas, et al., 199950. m/0.20 mm/0.50 μm, Helium, 30. C @ 6. min, 1. K/min; Tend: 100. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone781.Chen and Feng, 2007Program: not specified
CapillaryMethyl Silicone774.Feng and Mu, 2007Program: not specified
CapillaryOV-101776.Du and Liang, 2003Program: not specified
CapillaryMethyl Silicone766.Spieksma, 1999Program: not specified
CapillaryOV-101765.Skrbic and Cvejanov, 1993Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.764.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas Chromatography, Notes

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

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]

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]

Barrow G.M., 1951
Barrow G.M., Experimental vapor heat capacities and heats of vaporization of seven octanes, J. Am. Chem. Soc., 1951, 73, 1824-1826. [all data]

Prosen and Rossini, 1945, 2
Prosen, E.J.; Rossini, F.D., Heats of isomerization of the 18 octanes, J. Res. NBS, 1945, 34, 163-174. [all data]

Skrbic, 1997
Skrbic, B.D., Unified retention concept -- statistical treatment of Kováts retention index, J. Chromatogr. A, 1997, 764, 2, 257-264, https://doi.org/10.1016/S0021-9673(96)00955-7 . [all data]

Hilal, Carreira, et al., 1994
Hilal, S.H.; Carreira, L.A.; Karickhoff, S.W.; Melton, C.M., Estimation of Gas-Liquid Chromatographic Retention Times from Molecular Structure, J. Chromatogr. A, 1994, 662, 2, 269-280, https://doi.org/10.1016/0021-9673(94)80515-6 . [all data]

Engewald, Maurer, et al., 1989
Engewald, W.; Maurer, T.; Schiefke, A., Investigation of isomeric hydrocarbons by gas-solid chromatography on graphitized thermal carbon black, Pure Appl. Chem., 1989, 61, 11, 2001-2004, https://doi.org/10.1351/pac198961112001 . [all data]

Lunskii and Paizanskaya, 1988
Lunskii, M.Kh.; Paizanskaya, I.L., Identification of hydrocarbons C1-C9 of petrol fractions of oils and condensates in the use of capillary columns with dinonylphthalate, Zh. Anal. Khim., 1988, 43, 127-135. [all data]

Boneva and Dimov, 1986
Boneva, S.; Dimov, N., Unified retention index of hydrocarbons separated on dimethylsilicone OV-101, Chromatographia, 1986, 21, 12, 697-700, https://doi.org/10.1007/BF02313682 . [all data]

Lubeck and Sutton, 1983
Lubeck, A.J.; Sutton, DL., Kovats retention indices of selected hydrocarbons through C10 on bonded phase fused silica capillaries, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1983, 6, 6, 328-332, https://doi.org/10.1002/jhrc.1240060612 . [all data]

Johansen and Ettre, 1982
Johansen, N.G.; Ettre, L.S., Retention index values of hydrocarbons on open-tubular columns coated with methylsilicone liquid phases, Chromatographia, 1982, 15, 10, 625-630, https://doi.org/10.1007/BF02279488 . [all data]

Castello and D'Amato, 1979
Castello, G.; D'Amato, G., Use of Linear and Branched-Chain Paraffinic Liquid Phases as Non-Polar Reference Materials in Gas Chromatography, J. Chromatogr., 1979, 175, 1, 27-35, https://doi.org/10.1016/S0021-9673(00)86400-6 . [all data]

Nabivach and Kirilenko, 1979
Nabivach, V.M.; Kirilenko, A.V., The use of retention indices for identifying the components of crude benzene, Solid Fuel Chem. (Engl. Transl.), 1979, 13, 3, 82-87. [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]

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]

Dimov and Schopov, 1971
Dimov, N.; Schopov, D., Empirische korrektion der physikalisch-chemischen retentionsindexe von kohlenwasserstoffen auf squalan, J. Chromatogr., 1971, 63, 223-228, https://doi.org/10.1016/S0021-9673(01)85634-X . [all data]

Mitra and Saha, 1970
Mitra, G.D.; Saha, N.C., Determination of Retention Indices of Saturated Hydrocarbons by Graphical Methods, J. Chromatogr. Sci., 1970, 8, 2, 95-102, https://doi.org/10.1093/chromsci/8.2.95 . [all data]

Matukuma, 1969
Matukuma, A., Retention indices of alkanes through C10 and alkenes through C8 and relation between boiling points and retention data, Gas Chromatogr., Int. Symp. Anal. Instrum. Div Instrum Soc. Amer., 1969, 7, 55-75. [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]

Evans, 1966
Evans, M.B., Retention indices of solutes on squalane, dinonyl phthalate, and polyethylene glycol 400, J. Gas Chromatogr., 1966, 4, 1, 1-3, https://doi.org/10.1093/chromsci/4.1.1 . [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]

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]

Subramaniam, Bochniak, et al., 1994
Subramaniam, B.; Bochniak, D.; Snavely, K., Fischer-Tropsch synthesis in supercritical reaction media, Lawrence Department of Chemical and Petroleum Engineering (DOE/PC/92532--T7), United States Department of Energy, Pittsburgh, PA, 1994, 8, retrieved from http://www.NTIS.gov. [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]

Dimov N., 1976
Dimov N., Quantitative gas chromatographic analysis and determination of solute properties. An exact equation for the calculation of the retention indices of isoalkanes on Squalane, J. Chromatogr., 1976, 119, 109-118, https://doi.org/10.1016/S0021-9673(00)86775-8 . [all data]

Vigdergauz and Martynov, 1971
Vigdergauz, M.S.; Martynov, A.A., Some applications of the gas chromatographic linear retention indices, Chromatographia, 1971, 4, 10, 463-467, https://doi.org/10.1007/BF02268816 . [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]

Orav, Kailas, et al., 1999
Orav, A.; Kailas, T.; Muurisepp, M.; Kann, J., Composition of the oil from waste tires. 1. Fraction boiling at yp to 160 0C, Proc. Estonian Acad. Sci. Chem., 1999, 48, 1, 30-39. [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]

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]

Skrbic and Cvejanov, 1993
Skrbic, B.D.; Cvejanov, J.Dj., Correlation of unified retention indices for OV-101 and squalane, Chromatographia, 1993, 35, 1/2, 109-110, https://doi.org/10.1007/BF02278566 . [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]


Notes

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