Pentane, 2,2,4-trimethyl-

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow

Quantity Value Units Method Reference Comment
Δfgas-53.57 ± 0.32kcal/molCcbProsen and Rossini, 1945ALS

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
31.209200.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
41.580273.15
45.03 ± 0.1298.15
45.280300.
58.461400.
70.129500.
80.201600.
88.901700.
96.401800.
102.90900.
108.701000.
113.701100.
118.201200.
122.001300.
126.001400.
129.001500.

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-61.98 ± 0.32kcal/molCcbProsen and Rossini, 1945ALS
Quantity Value Units Method Reference Comment
Δcliquid-1305.29 ± 0.30kcal/molCcbProsen and Rossini, 1945Corresponding Δfliquid = -61.95 kcal/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid78.401cal/mol*KN/APitzer K.S., 1940DH
liquid75.19cal/mol*KN/AParks, Huffman, et al., 1930Extrapolation below 90 K, 66.53 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
57.957298.15Costas, Huu, et al., 1988DH
57.957298.15Perez-Casas, Aicart, et al., 1988DH
57.292298.15Shiohama, Ogawa, et al., 1988DH
56.848293.15Kalali, Kohler, et al., 1987T = 293.15, 313.15 K.; DH
57.0915298.15Fortier and Benson, 1976Average of three values.; DH
56.84298.15Rajagopal and Subrahmanyam, 1974T = 298.15 to 323.15 K.; DH
56.84298.15Subrahmanyam and Rajagopal, 1973T = 298 to 323 K.; DH
55.86300.Auerbach, Sage, et al., 1950T = 300 to 366 K. Cp given as 0.4980 Btu/lb*R at 80 F.; DH
57.020298.15Osborne and Ginnings, 1947T = 283 to 318 K.; DH
57.600301.9Pitzer K.S., 1940T = 15 to 318 K. Value is unsmoothed experimental datum.; DH
55.90295.2Parks, Huffman, et al., 1930T = 88 to 295 K. Value is unsmoothed experimental datum.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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:
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
Tboil372.4 ± 0.2KAVGN/AAverage of 49 out of 52 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus165.77 ± 0.06KAVGN/AAverage of 37 out of 44 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple165.760KN/AStreiff, 1959Uncertainty assigned by TRC = 0.4 K; TRC
Ttriple165.3KN/AParks, Huffman, et al., 1930, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc543.9 ± 0.4KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
Pc25.4 ± 0.2atmN/ADaubert, 1996 
Pc25.340atmN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.4000 atm; TRC
Pc25.3080atmN/AKay and Warzel, 1951Uncertainty assigned by TRC = 0.09998 atm; TRC
Pc25.5000atmN/ABeattie and Edwards, 1948Uncertainty assigned by TRC = 0.1499 atm; from observed isotherms in critical region; TRC
Quantity Value Units Method Reference Comment
Vc0.468l/molN/ADaubert, 1996 
Vc0.482l/molN/ABeattie and Edwards, 1948Uncertainty assigned by TRC = 0.02 l/mol; from observed isotherms in the critical region; TRC
Quantity Value Units Method Reference Comment
ρc2.14 ± 0.02mol/lN/ADaubert, 1996 
ρc2.13mol/lN/AMcMicking and Kay, 1965Uncertainty assigned by TRC = 0.04 mol/l; TRC
ρc2.13mol/lN/AKay and Warzel, 1951Uncertainty assigned by TRC = 0.03 mol/l; TRC
Quantity Value Units Method Reference Comment
Δvap8.39 ± 0.05kcal/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
7.359372.4N/AMajer and Svoboda, 1985 
8.63304.N/AWu, Pividal, et al., 1991Based on data from 289. to 333. K.; AC
7.55438.AStephenson and Malanowski, 1987Based on data from 423. to 523. K.; AC
7.70387.AStephenson and Malanowski, 1987Based on data from 372. to 416. K.; AC
7.53428.AStephenson and Malanowski, 1987Based on data from 413. to 494. K.; AC
7.50505.AStephenson and Malanowski, 1987Based on data from 490. to 544. K.; AC
9.73209.AStephenson and Malanowski, 1987Based on data from 194. to 299. K. See also Milazzo, 1956.; AC
8.32312.A,MMStephenson and Malanowski, 1987Based on data from 297. to 374. K. See also Willingham, Taylor, et al., 1945.; AC
8.22 ± 0.02313.CSvoboda, Charvátová, et al., 1982AC
7.98 ± 0.02328.CSvoboda, Charvátová, et al., 1982AC
7.79 ± 0.02343.CSvoboda, Charvátová, et al., 1982AC
7.58 ± 0.02358.CSvoboda, Charvátová, et al., 1982AC
7.41 ± 0.02368.CSvoboda, Charvátová, et al., 1982AC
8.20 ± 0.02313.CMajer, Svoboda, et al., 1979AC
7.93 ± 0.02333.CMajer, Svoboda, et al., 1979AC
7.65 ± 0.02353.CMajer, Svoboda, et al., 1979AC
7.41371.CPitzer K.S., 1940AC
8.10333.EBSmith, 1940Based on data from 318. to 399. K.; AC

Enthalpy of vaporization

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

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Temperature (K) A (kcal/mol) β Tc (K) Reference Comment
298. to 353.12.020.2668543.9Majer and Svoboda, 1985 

Antoine Equation Parameters

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

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Temperature (K) A B C Reference Comment
194.64 to 298.443.941651282.332-48.444Milazzo, 1956, 2Coefficents calculated by NIST from author's data.
297.51 to 373.283.931081257.84-52.415Williamham, Taylor, et al., 1945 

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.2016165.79Pitzer K.S., 1940DH
2.16165.3Domalski and Hearing, 1996AC
2.161165.3Parks, Huffman, et al., 1930DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
13.28165.79Pitzer K.S., 1940DH
13.07165.3Parks, Huffman, et al., 1930DH

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:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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: 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

1-Pentene, 2,4,4-trimethyl- + Hydrogen = Pentane, 2,2,4-trimethyl-

By formula: C8H16 + H2 = C8H18

Quantity Value Units Method Reference Comment
Δr-25.5kcal/molChydTurner, Nettleton, et al., 1958liquid phase; solvent: Acetic acid
Δr-26.99 ± 0.06kcal/molChydDolliver, Gresham, et al., 1937gas phase; Reanalyzed by Cox and Pilcher, 1970, Original value = -27.24 ± 0.06 kcal/mol; At 355 °K
Δr-28.58 ± 0.80kcal/molChydCrawford and Parks, 1936liquid phase

2-Pentene, 2,4,4-trimethyl- + Hydrogen = Pentane, 2,2,4-trimethyl-

By formula: C8H16 + H2 = C8H18

Quantity Value Units Method Reference Comment
Δr-26.8kcal/molChydTurner, Nettleton, et al., 1958liquid phase; solvent: Acetic acid
Δr-28.39kcal/molChydDolliver, Gresham, et al., 1937gas phase; At 355 °K

Octane = Pentane, 2,2,4-trimethyl-

By formula: C8H18 = C8H18

Quantity Value Units Method Reference Comment
Δr-2.24 ± 0.25kcal/molCisoProsen and Rossini, 1945, 2liquid phase; Calculated from ΔHc

Henry's Law data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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: 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
0.00030 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.00031 LN/A 
0.00033 VN/A 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, IR Spectrum, Mass spectrum (electron ionization), 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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)9.89 ± 0.03eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
9.91PEAl-Joboury and Turner, 1964RDSH
9.86PIWatanabe, Nakayama, et al., 1962RDSH

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR 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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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

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- 662
NIST MS number 229172

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

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), 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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryHP-10.692.7Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-110.689.1Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-120.694.Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-130.691.1Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-140.689.9Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-150.690.2Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
CapillaryHP-160.690.6Wang, Liu, et al., 200530. m/0.25 mm/0.25 μm
PackedPMS-100090.693.Arutyunov, Kudryashov, et al., 2004N2, Chromaton N-AW-DMCS; Column length: 2. m
CapillaryMethyl Silicone150.700.Berezkin, Korolev, et al., 2002He; Column length: 15. m; Column diameter: 0.24 mm
PackedC78, Branched paraffin130.694.9Dallos, Sisak, et al., 2000He; Column length: 3.3 m
CapillarySqualane100.691.Heinzen, Soares, et al., 1999 
PackedSqualane78.5693.5Zhang and Lu, 1996 
CapillaryOV-101150.697.7Cha and Lee, 1994Column length: 20. m; Column diameter: 0.5 mm
CapillaryOV-101180.703.1Cha and Lee, 1994Column length: 20. m; Column diameter: 0.5 mm
CapillarySqualane25.687.Hilal, Carreira, et al., 1994 
PackedC78, Branched paraffin130.694.1Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedApolane130.694.Dutoit, 1991Column length: 3.7 m
CapillaryOV-160.691.Engewald, Maurer, et al., 1989 
CapillaryOV-10140.689.Laub and Purnell, 1988 
CapillaryOV-10160.691.Laub and Purnell, 1988 
CapillaryOV-10180.694.Laub and Purnell, 1988 
CapillarySqualane50.689.9Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
CapillarySqualane70.692.2Lunskii and Paizanskaya, 1988He; Column length: 50. m; Column diameter: 0.22 mm
PackedSqualane80.693.Fernández-Sánchez, García-Domínguez, et al., 1987H2
CapillaryNonpolar45.690.Stoyanov and Dimov, 1987 
CapillaryNonpolar52.5690.Stoyanov and Dimov, 1987 
CapillaryNonpolar55.691.Stoyanov and Dimov, 1987 
CapillaryNonpolar60.691.Stoyanov and Dimov, 1987 
CapillaryNonpolar60.691.Stoyanov and Dimov, 1987 
CapillaryNonpolar65.692.Stoyanov and Dimov, 1987 
PackedSE-30150.695.Tiess, 1984Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
CapillaryOV-10130.688.Chien, Furio, et al., 1983 
CapillaryOV-10140.689.Chien, Furio, et al., 1983 
CapillaryOV-10150.690.Chien, Furio, et al., 1983 
CapillaryOV-10160.691.Chien, Furio, et al., 1983 
CapillaryOV-10170.692.Chien, Furio, et al., 1983 
CapillaryOV-10180.694.Chien, Furio, et al., 1983 
CapillaryOV-330.686.6Chien, Furio, et al., 1983, 2 
CapillaryOV-340.687.5Chien, Furio, et al., 1983, 2 
CapillaryOV-350.688.6Chien, Furio, et al., 1983, 2 
CapillaryOV-360.689.6Chien, Furio, et al., 1983, 2 
CapillaryOV-370.690.7Chien, Furio, et al., 1983, 2 
CapillaryOV-380.691.9Chien, Furio, et al., 1983, 2 
CapillaryDB-160.691.4Lubeck and Sutton, 1983Column length: 60. m; Column diameter: 0.264 mm
CapillaryDB-160.691.3Lubeck and Sutton, 198360. m/0.259 mm/1. μm
CapillaryOV-10150.689.Johansen and Ettre, 1982100. m/0.27 mm/0.20 μm
CapillaryOV-10150.690.Johansen and Ettre, 198255. m/0.27 mm/0.9 μm
CapillarySF-9650.690.Johansen and Ettre, 198291.4 m/0.31 mm/0.20 μm
PackedSqualane100.696.Nabivach and Kirilenko, 1980He, Chromaton N-AW-HMDS; Column length: 1. m
PackedTriacontane80.691.Castello and D'Amato, 1979He, Chromosorb W AW (60-80 mesh); Column length: 3. m
PackedSqualane80.694.Castello and D'Amato, 1979He, Chromosorb W AW (60-80 mesh); Column length: 3. m
PackedSE-3080.693.Dimov and Papazova, 1979Chromosorb W AW DMCS (80-100 mesh); Column length: 4. m
CapillarySqualane60.691.Chretien and Dubois, 1976 
PackedApolane70.688.6Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
CapillarySqualane50.690.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.692.Rijks and Cramers, 1974N2; Column length: 100. m; Column diameter: 0.25 mm
CapillaryVacuum Grease Oil (VM-4)35.684.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)45.686.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)50.686.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)58.687.Sidorov, Petrova, et al., 1972 
CapillaryVacuum Grease Oil (VM-4)68.688.Sidorov, Petrova, et al., 1972 
CapillarySqualane70.690.3Dimov and Schopov, 1971Column length: 100. m; Column diameter: 0.25 mm
PackedSE-3075.695.Robinson and Odell, 1971N2, Chromosorb W; Column length: 6.1 m
PackedSqualane100.699.Robinson and Odell, 1971N2, Embacel; Column length: 3.0 m
PackedSqualane25.687.Mitra and Saha, 1970N2
PackedSqualane80.694.Mitra and Saha, 1970N2
CapillarySqualane40.689.Matukuma, 1969N2; Column length: 91.4 m; Column diameter: 0.25 mm
PackedApiezon L100.689.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedSqualane27.688.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane49.690.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane67.692.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane86.694.Hively and Hinton, 1968He, Chromosorb P; Column length: 15. m; Column diameter: 0.25 mm
PackedSqualane30.688.Tourres, 1967H2; Column length: 10. m
PackedSqualane50.690.Tourres, 1967H2; Column length: 10. m
CapillarySqualane30.688.Tourres, 1967, 2H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane50.690.Tourres, 1967, 2H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySqualane70.692.Tourres, 1967, 2H2; Column length: 100. m; Column diameter: 0.25 mm
PackedSqualane100.696.Evans, 1966Untreated celite; Column length: 1.8 m
PackedSqualane22.687.Evans, 1966Untreated celite; Column length: 1.8 m
PackedSqualane30.689.Evans, 1966Untreated celite; Column length: 1.8 m
PackedSqualane40.689.Evans, 1966Untreated celite; Column length: 1.8 m
PackedSqualane55.692.Evans, 1966Untreated celite; Column length: 1.8 m
PackedSqualane60.691.Evans, 1966Untreated celite; Column length: 1.8 m
PackedSqualane70.693.Evans, 1966Untreated celite; Column length: 1.8 m
PackedSqualane80.694.Evans, 1966Untreated celite; Column length: 1.8 m
PackedSqualane26.687.Zulaïca and Guiochon, 1966Column length: 10. m
PackedApiezon L130.694.Wehrli and Kováts, 1959Celite; Column length: 2.25 m
PackedApiezon L70.690.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillarySE-54680.Rembold, Wallner, et al., 198930. m/0.25 mm/0.25 μm, He, 0. C @ 12. min, 12. K/min; Tend: 250. C
CapillaryOV-101686.Hayes and Pitzer, 1982110. m/0.25 mm/0.20 μm, He, 1. K/min; Tstart: 35. C; Tend: 200. C
CapillaryApiezon L685.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-100688.44Haagen-Smit Laboratory, 1997He; Column length: 100. m; Column diameter: 0.2 mm; Program: 5C(10min) => 5C/min => 50C(48min) => 1.5C/min => 195C(91min)
CapillaryDB-1689.Hoekman, 199360. m/0.32 mm/1.0 μm, He; Program: -40 C for 12 min; -40 - 125 C at 3 deg.min; 125-185 C at 6 deg/min; 185 - 220 C at 20 deg/min; hold 220 C for 2 min

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M75.676.Goebel, 1982N2, Kieselgur (60-100 mesh); Column length: 2. m

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

View large format table.

Column type Active phase I Reference Comment
CapillarySPB-5687.Engel and Ratel, 200760. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min
CapillaryPetrocol DH687.5Censullo, Jones, et al., 200350. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillarySPB-1683.91LECO Corporation, 200330. m/0.25 mm/0.25 μm, 40. C @ 2. min, 10. K/min, 250. C @ 2. min
CapillaryOV-101688.0Yin, Liu, et al., 2001N2, 1. K/min; Column length: 80. m; Column diameter: 0.22 mm; Tstart: 30. C; Tend: 130. C
CapillaryUltra-1687.Olson, Sinkevitch, et al., 19924. K/min; Tstart: -40. C; Tend: 230. C
CapillaryPetrocol DH686.White, Hackett, et al., 1992100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryOV-101686.Hayes and Pitzer, 1981108. m/0.25 mm/0.2 μm, 1. K/min; Tstart: 35. C; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone684.80Hassoun, Pilling, et al., 199950. m/0.25 mm/1. μm, He; Program: -50C(2min) => 49.9C/min => 35C(10min) => 3C/min => 200C(2min) => 40C/min => 240C(30min)
CapillaryHP-PONA691.Maignial, Pibarot, et al., 199250. m/0.2 mm/0.5 μm; Program: 20C(0.5min) => fast => 60C => 4C/min => 250C
CapillaryOV-101688.Wu and Lu, 1984Program: not specified

Van Den Dool and Kratz RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySupelcowax-10698.Maignial, Pibarot, et al., 199260. m/0.25 mm/0.25 μm; Program: 20C(0.5min) => fast => 60C => 4C/min => 220C

Normal alkane RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryMethyl Silicone50.690.N/AN2; Column length: 74.6 m; Column diameter: 0.28 mm
CapillarySqualane100.695.Dimov N., 1976 
CapillarySqualane70.692.Dimov N., 1976 
CapillarySqualane86.693.Vigdergauz and Martynov, 1971He; Column length: 150. m; Column diameter: 0.35 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 CB689.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 DH689.Supelco, 2012100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryHP-5 MS691.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
CapillaryBP-1691.Health Safety Executive, 200050. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillaryMethyl Silicone684.38Baraldi, Rapparini, et al., 199960. m/0.25 mm/0.25 μm, 40. C @ 10. min, 5. K/min; Tend: 220. C
CapillaryOV-101689.Orav, Kailas, et al., 199950. m/0.20 mm/0.50 μm, Helium, 30. C @ 6. min, 1. K/min; Tend: 100. C
CapillaryDB-1689.Ciccioli, Cecinato, et al., 199260. m/0.32 mm/1.2 μm, He, 30. C @ 10. min, 3. K/min; Tend: 240. C
CapillaryOV-101689.Zenkevich and Ventura, 1991Helium, 50. C @ 0. min, 5. K/min, 240. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm
CapillarySF-96690.Donetzhuber, Johansson, et al., 1976Nitrogen, 3. K/min, 130. C @ 40. min; Column length: 111. m; Column diameter: 0.76 mm; Initial hold: 8. min

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

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone694.Chen and Feng, 2007Program: not specified
CapillaryMethyl Silicone690.Feng and Mu, 2007Program: not specified
CapillaryMethyl Silicone691.Blunden, Aneja, et al., 200560. m/0.32 mm/1.0 μm, Helium; Program: -50 0C (2 min) 8 0C/min -> 200 0C (7.75 min) 25 0C -> 225 0C (8 min)
CapillaryOV-101692.Du and Liang, 2003Program: not specified
CapillaryPolydimethyl siloxane691.Junkes, Castanho, et al., 2003Program: not specified
CapillaryPolydimethyl siloxanes688.Yin, Guo, et al., 2001Program: not specified
CapillaryMethyl Silicone688.Spieksma, 1999Program: not specified
CapillarySPB-1692.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryDB-1685.Ciccioli, Cecinato, et al., 199460. m/0.32 mm/0.25 μm; Program: not specified
CapillaryDB-1685.Ciccioli, Brancaleoni, et al., 199360. m/0.32 mm/0.25 μm; Program: 3 min at 5 C; 5 - 50 C at 3 deg/min; 50 - 220 C at 5 deg/min
CapillarySPB-1692.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
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.686.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
PackedSE-30700.Robinson and Odell, 1971N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold)
PackedSE-30700.Robinson and Odell, 1971, 2Chrom W; Column length: 6.1 m; Program: 50C(10min) => 20C/min(2min) => 90C(6min) => 10C/min(6min) => (hold at 150C)

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax711.Peng, Yang, et al., 1991Program: not specified
CapillaryCarbowax 20M705.Ramsey and Flanagan, 1982Program: not specified

References

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

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

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Scott D.W., 1974
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Pitzer K.S., 1940
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Parks, Huffman, et al., 1930
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Streiff, 1959
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Parks, G.S.; Huffman, H.M.; Thomas, S.B., Thermal Data on Organic Compounds VI. The Heat Capacities, Entropies and Free Energies of Some Saturated, Non-Benzenoid Hydrocarbons, J. Am. Chem. Soc., 1930, 52, 1032-41. [all data]

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Kay and Warzel, 1951
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Beattie and Edwards, 1948
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Milazzo, 1956
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Willingham, Taylor, et al., 1945
Willingham, C.B.; Taylor, W.J.; Pignocco, J.M.; Rossini, F.D., Vapor pressures and boiling points of some paraffin, alkylcyclopentane, alkylcyclohexane, and alkylbenzene hydrocarbons, J. RES. NATL. BUR. STAN., 1945, 35, 3, 219-17, https://doi.org/10.6028/jres.035.009 . [all data]

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Smith, 1940
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Milazzo, 1956, 2
Milazzo, G., Tensioni di Vapore di Alcune Sostanze Organiche a Bassa Temperatura, Ann. Chim. (Rome), 1956, 46, 1105-1111. [all data]

Williamham, Taylor, et al., 1945
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Dolliver, Gresham, et al., 1937
Dolliver, M.a.; Gresham, T.L.; Kistiakowsky, G.B.; Vaughan, W.E., Heats of organic reactions. V. Heats of hydrogenation of various hydrocarbons, J. Am. Chem. Soc., 1937, 59, 831-841. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

Crawford and Parks, 1936
Crawford, B.L., Jr.; Parks, G.S., The heat of hydrogenation of diisobutylene, J. Am. Chem. Soc., 1936, 58, 373. [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]

Al-Joboury and Turner, 1964
Al-Joboury, M.I.; Turner, D.W., Molecular photoelectron spectroscopy. Part II. A summary of ionization potentials, J. Chem. Soc., 1964, 4434. [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]

Wang, Liu, et al., 2005
Wang, Y.; Liu, J.; Li, N.; Shi, G.; Jiang, G.; Ma, W., Preliminary study of the retention behavior for different compounds using cryogenic chromatography at different initial temperatures, Microchem. J., 2005, 81, 2, 184-190, https://doi.org/10.1016/j.microc.2005.02.003 . [all data]

Arutyunov, Kudryashov, et al., 2004
Arutyunov, Y.I.; Kudryashov, S.Y.; Onuchak, L.A., Analysis of Mixtures Containing Unknown Components by Gas Chromatography: Determination of Molecular Mass, J. Anal. Chem. USSR (Engl. Transl.), 2004, 59, 4, 358-365. [all data]

Berezkin, Korolev, et al., 2002
Berezkin, V.G.; Korolev, A.A.; Malyukova, I.V.; Popova, T.P.; Shiryaeva, V.E.; Khotimskii, V.S., Poly[1-(trimethylsilyl)-1-propine] as chromatographic adsorbent and prospects of its application in packed and capillary columns, J. Chromatogr. A, 2002, 960, 1-2, 151-158, https://doi.org/10.1016/S0021-9673(02)00333-3 . [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]

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]

Zhang and Lu, 1996
Zhang, X.; Lu, P., Unified equation between Kováts indices on different stationary phases for select types of compounds, J. Chromatogr. A, 1996, 731, 1-2, 187-199, https://doi.org/10.1016/0021-9673(95)01213-3 . [all data]

Cha and Lee, 1994
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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]

Reddy, Dutoit, et al., 1992
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Dutoit, 1991
Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 1991, 555, 1-2, 191-204, https://doi.org/10.1016/S0021-9673(01)87179-X . [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]

Laub and Purnell, 1988
Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1988, 11, 9, 649-660, https://doi.org/10.1002/jhrc.1240110908 . [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]

Fernández-Sánchez, García-Domínguez, et al., 1987
Fernández-Sánchez, E.; García-Domínguez, J.A.; García-Muñoz, J.; Menéndez, V.; Molera, M.J., Prediction of gas chromatographic retention indices on binary mixed stationary phases, An. Quim., 1987, 83, 56-58. [all data]

Stoyanov and Dimov, 1987
Stoyanov, E.; Dimov, N., Precalculation of the optimum column temperature for gas chromatographic separation of petroleum fractions, Anal. Chim. Acta., 1987, 201, 207-216, https://doi.org/10.1016/S0003-2670(00)85338-6 . [all data]

Tiess, 1984
Tiess, D., Gaschromatographische Retentionsindices von 125 leicht- bis mittelflüchtigen organischen Substanzen toxikologisch-analytischer Relevanz auf SE-30, Wiss. Z. Wilhelm-Pieck-Univ. Rostock Math. Naturwiss. Reihe, 1984, 33, 6-9. [all data]

Chien, Furio, et al., 1983
Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific Retention Volumes and Retention Indices of Selected Hydrocarbon Solutes with OV-101 and SP-2100 Polydimethylsiloxane Solvents, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1983, 6, 10, 577-580, https://doi.org/10.1002/jhrc.1240061013 . [all data]

Chien, Furio, et al., 1983, 2
Chien, C.-F.; Furio, D.L.; Kopecni, M.M.; Laub, R.J., Specific retention volumes and retention indices of selected hydrocarbon solutes with OV-3, OV-7, OV-11, OV-17, OV-22, and OV-25 polymethylphenylsiloxane solvents, J. Hi. Res. Chromatogr., 1983, 6, 12, 669-679, https://doi.org/10.1002/jhrc.1240061207 . [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]

Nabivach and Kirilenko, 1980
Nabivach, V.M.; Kirilenko, A.V., Relationship between the gas chromatographic behaviour and the molecular structure of hydrocarbon samples and various stationary phases. Part II. Correlation between the retention index, physicochemical properties and molecular structure, Chromatographia, 1980, 13, 2, 93-100, https://doi.org/10.1007/BF02263060 . [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]

Dimov and Papazova, 1979
Dimov, N.; Papazova, D., Calculation of retention indices of isoparaffins on different phases, Chromatographia, 1979, 12, 7, 443-447, https://doi.org/10.1007/BF02302987 . [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]

Sidorov, Petrova, et al., 1972
Sidorov, R.I.; Petrova, V.I.; Ivanova, M.P., Qualitative analysis of wide-boiling fraction C5-C10 with capillary chromatography in Processes in chromatographic columns. Vol.17, 1972, 14-25. [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]

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]

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]

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]

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., Structural analysis of industrial butene dimers by gas chromatography, J. Gas Chromatogr., 1967, 5, 1, 35-40, https://doi.org/10.1093/chromsci/5.1.35 . [all data]

Tourres, 1967, 2
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]

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]

Wehrli and Kováts, 1959
Wehrli, A.; Kováts, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 1959, 7, 7, 2709-2736, https://doi.org/10.1002/hlca.19590420745 . [all data]

Rembold, Wallner, et al., 1989
Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 1989, 37, 3, 659-662, https://doi.org/10.1021/jf00087a018 . [all data]

Hayes and Pitzer, 1982
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Notes

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