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Pentane, 3,3-diethyl-

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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: Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
gas436.52J/mol*KN/AFinke H.L., 1976 

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
153.89200.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.
201.38273.15
216.7 ± 4.2298.15
217.86300.
276.31400.
328.49500.
373.63600.
412.54700.
445.60800.
474.47900.
499.151000.
520.911100.
539.741200.
556.471300.
573.211400.
585.761500.

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
Deltacliquid-6124.5 ± 1.6kJ/molCcbJohnson, Prosen, et al., 1947Corresponding «DELTA»fliquid = -275.4 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid333.4J/mol*KN/AFinke, Messerly, et al., 1976DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
278.2298.15Fuchs and Peacock, 1979DH
278.8298.15Finke, Messerly, et al., 1976T = 10 to 400 K.; DH
260.9260.Staveley, Warren, et al., 1954T = 90 to 260 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:
BS - Robert L. Brown and Stephen E. Stein
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Kenneth Kroenlein director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
CAL - James S. Chickos, William E. Acree, Jr., Joel F. Liebman, Students of Chem 202 (Introduction to the Literature of Chemistry), University of Missouri -- St. Louis
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil419.3 ± 0.4KAVGN/AAverage of 12 out of 13 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus241. ± 2.KAVGN/AAverage of 13 out of 14 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple240.1KN/AFinke, Messerly, et al., 1976, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.03 K; TRC
Ttriple240.13KN/AStaveley, Warren, et al., 1954, 2Crystal phase 1 phase; Uncertainty assigned by TRC = 0.2 K; TRC
Ttriple240.11KN/AWaddington, 1950Crystal phase 1 phase; Uncertainty assigned by TRC = 0.04 K; TRC
Quantity Value Units Method Reference Comment
Deltavap42.03kJ/molN/AMajer and Svoboda, 1985 
Deltavap42.6 ± 0.3kJ/molCFuchs and Peacock, 1979ALS
Deltavap42.6 ± 0.3kJ/molGCCFuchs and Peacock, 1979AC
Deltavap43.6kJ/molN/AReid, 1972See also Labbauf, Greenshields, et al., 1961.; AC

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
39.8350.AStephenson and Malanowski, 1987Based on data from 335. - 426. K. See also Forziati, Norris, et al., 1949.; AC
34.61419.4N/AMajer 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
336.03 - 420.344.028031458.142-56.803Forziati, Norris, et al., 1949, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
10.09240.1Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
2.32208.3Domalski and Hearing, 1996CAL
3.85210.4
42.02240.1

Enthalpy of phase transition

DeltaHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.4837208.25crystaline, IIIcrystaline, IIFinke, Messerly, et al., 1976DH
0.8104210.4crystaline, IIcrystaline, IFinke, Messerly, et al., 1976DH
10.0897240.10crystaline, IliquidFinke, Messerly, et al., 1976DH
1.272210.1crystaline, IIcrystaline, IStaveley, Warren, et al., 1954Combined heats of transition for multiple phases.; DH
10.033240.13crystaline, IliquidStaveley, Warren, et al., 1954Combined entropies of fusion and transition.; DH

Entropy of phase transition

DeltaStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
2.32208.25crystaline, IIIcrystaline, IIFinke, Messerly, et al., 1976DH
3.85210.4crystaline, IIcrystaline, IFinke, Messerly, et al., 1976DH
42.02240.10crystaline, IliquidFinke, Messerly, et al., 1976DH
47.82240.13crystaline, IliquidStaveley, Warren, et al., 1954Combined; DH

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:


Henry's Law 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: Rolf Sander

Henry's Law constant (water solution)

kH(T) = H exp(d(ln(kH))/d(1/T) ((1/T) - 1/(298.15 K)))
H = Henry's law constant for solubility in water at 298.15 K (mol/kg*bar)
d(ln(kH))/d(1/T) = Temperature dependence constant (K)

H (mol/kg*bar) d(ln(kH))/d(1/T) (K) Method Reference Comment
0.00015 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.

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

Gas Phase Spectrum

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IR spectrum
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Additional Data

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Owner NIST Standard Reference Data Program
Collection (C) 2018 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
State gas
Instrument HP-GC/MS/IRD

This IR spectrum is from the NIST/EPA Gas-Phase Infrared Database .


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.
NIST MS number 2643

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.


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
CapillarySqualane100.880.Heinzen, Soares, et al., 1999 
CapillarySqualane25.871.Hilal, Carreira, et al., 1994 
CapillarySqualane50.877.1Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillarySqualane70.882.4Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillaryDB-160.875.3Lubeck and Sutton, 1983Column length: 60. m; Column diameter: 0.264 mm
CapillaryDB-160.875.6Lubeck and Sutton, 198360. m/0.259 mm/1. «mu»m
CapillarySqualane86.886.4Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane86.886.9Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane60.880.Chretien and Dubois, 1976 
CapillarySqualane60.880.2Chretien and Dubois, 1976 
CapillaryVacuum Grease Oil (VM-4)95.885.8Sultanov and Arustamova, 1975N2; Column length: 150. m; Column diameter: 0.25 mm
CapillarySqualane50.877.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.882.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.877.5Dimov and Schopov, 1971Column length: 100. m; Column diameter: 0.25 mm
PackedSqualane50.877.6Takács, Szita, et al., 1971N2, Chromosorb W; Column length: 3. m
CapillarySqualane60.880.Matukuma, 1969N2; Column length: 91.4 m; Column diameter: 0.25 mm
CapillarySqualane30.872.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane50.878.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.883.Tourres, 1967H2; Column length: 100. m; Column diameter: 0.25 mm

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryDB-5917.Ramarathnam, Rubin, et al., 1993He, 30. C @ 2. min, 10. K/min, 280. C @ 3. min; Column length: 30. m; Column diameter: 0.13 mm
CapillaryApiezon L890.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

View large format table.

Column type Active phase I Reference Comment
CapillaryPetrocol DH-100880.62Haagen-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

View large format table.

Column type Active phase I Reference Comment
CapillaryPetrocol DH874.White, Hackett, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillarySE-30875.2Krupcík, Repka, et al., 198760. m/0.25 mm/1. «mu»m, H2, 1. K/min; Tstart: 60. C

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB875.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 DH880.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
CapillaryOV-101880.Du and Liang, 2003Program: not specified
CapillaryPolydimethyl siloxane880.Junkes, Castanho, et al., 2003Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, Notes

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

Finke H.L., 1976
Finke H.L., Low-temperature thermal quantities for five alkyl-substituted pentanes, J. Chem. Thermodyn., 1976, 8, 965-983. [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]

Johnson, Prosen, et al., 1947
Johnson, W.H.; Prosen, E.J.; Rossini, F.D., Heats of combustion and isomerization of six nonanes, J. Res. NBS, 1947, 38, 419-422. [all data]

Finke, Messerly, et al., 1976
Finke, H.L.; Messerly, J.F.; Douslin, D.R., Low-temperature thermal quantities for five alkyl-substituted pentanes, J. Chem. Thermodynam., 1976, 8, 965-983. [all data]

Fuchs and Peacock, 1979
Fuchs, R.; Peacock, L.A., Heats of vaporization and gaseous heats of formation of some five- and six-membered ring alkenes, Can. J. Chem., 1979, 57, 2302-2304. [all data]

Staveley, Warren, et al., 1954
Staveley, L.A.K.; Warren, J.B.; Paget, H.P.; Dowrick, D.J., Some thermodynamic properties of compounds of the formula MX4. Part II. Tetra-alkyl compounds, 1954, J. [all data]

Finke, Messerly, et al., 1976, 2
Finke, H.L.; Messerly, J.F.; Douslin, D.R., Low-Temp. Thermal Quantities for Five Alkyl-Substituted Pentanes, J. Chem. Thermodyn., 1976, 8, 965. [all data]

Staveley, Warren, et al., 1954, 2
Staveley, L.A.K.; Warren, J.B.; Paget, H.P.; Dowrick, D.J., Some Thermodynamic Properties of Compounds of the Formula MX4 II. Tetraalkyl Compounds, J. Chem. Soc., 1954, 1954, 1992. [all data]

Waddington, 1950
Waddington, G., Personal Commun., U. S. Bur. Mines, Bartlesville, OK, March 2, 1950. [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]

Reid, 1972
Reid, Robert C., Handbook on vapor pressure and heats of vaporization of hydrocarbons and related compounds, R. C. Wilhort and B. J. Zwolinski, Texas A Research Foundation. College Station, Texas(1971). 329 pages.$10.00, AIChE J., 1972, 18, 6, 1278-1278, https://doi.org/10.1002/aic.690180637 . [all data]

Labbauf, Greenshields, et al., 1961
Labbauf, A.; Greenshields, J.B.; Rossini, F.D., Heats of formation, combustion, and vaporization of the 35 nonanes and 75 decanes, J. Chem. Eng. Data, 1961, 6, 261-263. [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]

Forziati, Norris, et al., 1949
Forziati, Alphonse F.; Norris, William R.; Rossini, Frederick D., Vapor pressures and boiling points of sixty API-NBS hydrocarbons, J. RES. NATL. BUR. STAN., 1949, 43, 6, 555-17, https://doi.org/10.6028/jres.043.050 . [all data]

Forziati, Norris, et al., 1949, 2
Forziati, A.F.; Norris, W.R.; Rossini, F.D., Vapor Pressures and Boiling Points of Sixty API-NBS Hydrocarbons, J. Res. Natl. Bur. Stand. (U.S.), 1949, 43, 6, 555-563, https://doi.org/10.6028/jres.043.050 . [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]

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]

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]

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]

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]

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]

Sultanov and Arustamova, 1975
Sultanov, N.T.; Arustamova, L.G., Determination of the boiling points of C10 isoalkanes in an n-decane isomerizate from gas chromatographic retention indices, J. Chromatogr., 1975, 115, 2, 553-558, https://doi.org/10.1016/S0021-9673(01)98959-9 . [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]

Takács, Szita, et al., 1971
Takács, J.; Szita, C.; Tarján, G., Contribution to the theory of the retention index system. III. Retention index and molecular structure. Calculation of retention indices of paraffin hydrocarbons on the basis of their molecular structure, J. Chromatogr., 1971, 56, 1-12, https://doi.org/10.1016/S0021-9673(00)97771-9 . [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]

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]

Ramarathnam, Rubin, et al., 1993
Ramarathnam, N.; Rubin, L.J.; Diosady, L.L., Studies on meat flavor. 3. A novel method for trapping volatile components from uncured and cured pork, J. Agric. Food Chem., 1993, 41, 6, 933-938, https://doi.org/10.1021/jf00030a019 . [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]

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]

Krupcík, Repka, et al., 1987
Krupcík, J.; Repka, D.; Hevesi, T.; Garaj, J., Use of Kováts retention indices for characterizing solutes in complex samples separated by linear temperature-programmed capillary gas-liquid chromatography, J. Chromatogr., 1987, 406, 117-129, https://doi.org/10.1016/S0021-9673(00)94022-6 . [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]

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]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, NIST Free Links, References