Benzene, tert-butyl-

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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), UV/Visible spectrum, Gas Chromatography, References, Notes

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

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

Quantity Value Units Method Reference Comment
Δfgas-22.7 ± 1.4kJ/molCcbProsen, Johnson, et al., 1946 

Condensed phase thermochemistry data

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

Data compiled as indicated in comments:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Δfliquid-70.8 ± 1.3kJ/molCcbProsen, Johnson, et al., 1946ALS
Quantity Value Units Method Reference Comment
Δcliquid-5865.2 ± 1.1kJ/molCcbProsen, Johnson, et al., 1946Corresponding Δfliquid = -70.71 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-5856.76kJ/molCcbRichards and Davis, 1920At 291 K; Corresponding Δfliquid = -79.15 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Δcliquid-5859.6kJ/molCcbRichards and Barry, 1915At 291 K; Corresponding Δfliquid = -76.3 kJ/mol (simple calculation by NIST; no Washburn corrections); ALS
Quantity Value Units Method Reference Comment
liquid278.7J/mol*KN/AHuffman, Parks, et al., 1930Extrapolation below 90 K, 67.70 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
238.11294.3Huffman, Parks, et al., 1930T = 92 to 294 K. Value is unsmoothed experimental datum.; 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, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos
DRB - Donald R. Burgess, Jr.
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil442. ± 2.KAVGN/AAverage of 47 out of 48 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus215. ± 2.KAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple215.0KN/AHuffman, Parks, et al., 1930, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Δvap48. ± 1.kJ/molAVGN/AAverage of 6 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
45.3 ± 0.2340.EBSteele, Chirico, et al., 2002Based on data from 332. to 486. K.; AC
42.6 ± 0.2380.EBSteele, Chirico, et al., 2002Based on data from 332. to 486. K.; AC
39.9 ± 0.3420.EBSteele, Chirico, et al., 2002Based on data from 332. to 486. K.; AC
37.0 ± 0.5460.EBSteele, Chirico, et al., 2002Based on data from 332. to 486. K.; AC
47.8 ± 0.4293.GSVerevkin, 1998Based on data from 278. to 308. K.; AC
43.1383.AStephenson and Malanowski, 1987Based on data from 368. to 444. K.; AC
43.7372.N/AForziati, Norris, et al., 1949Based on data from 357. to 443. K.; AC

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
357.03 to 443.314.04541504.572-69.822Forziati, Norris, et al., 1949, 2

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Method Reference Comment
8.4215.3DSC,ACChirico and Steele, 2009AC
8.41215.N/ADomalski and Hearing, 1996AC
8.397215.0N/AHuffman, Parks, et al., 1930DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
39.06215.0Huffman, Parks, 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), UV/Visible spectrum, Gas Chromatography, References, Notes

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

Data compiled by: 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

Benzene, 1,3,5-tri-tert-butyl- + Benzene, tert-butyl- = Benzene, 1,4-bis(1,1-dimethylethyl)- + Benzene, 1,3-bis(1,1-dimethylethyl)-

By formula: C18H30 + C10H14 = C14H22 + C14H22

Quantity Value Units Method Reference Comment
Δr1.0 ± 1.1kJ/molEqkNesterova, Verevkin, et al., 1984liquid phase; GLC

Benzene, 1,3-bis(1,1-dimethylethyl)- + Benzene = 2Benzene, tert-butyl-

By formula: C14H22 + C6H6 = 2C10H14

Quantity Value Units Method Reference Comment
Δr-3.02 ± 0.72kJ/molEqkNesterova, Verevkin, et al., 1984liquid phase; GLC

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
0.084 LN/A
0.085 VN/A

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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
IE (evaluated)8.68 ± 0.03eVN/AN/AL

Ionization energy determinations

IE (eV) Method Reference Comment
8.69PIDomnin, Lakshin, et al., 1985LBLHLM
8.25PEBaidin, Misharev, et al., 1985LBLHLM
8.63 ± 0.01PIVanderGreef, 1980LLK
8.69EIMcLoughlin, Morrison, et al., 1979LLK
8.725 ± 0.008EQLias and Ausloos, 1978LLK
8.64CTSPitt, 1973LLK
8.68 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
8.68 ± 0.01PIPrice, Bralsford, et al., 1959RDSH
8.81PEBaidin, Misharev, et al., 1985Vertical value; LBLHLM
8.65PEHowell, Goncalves, et al., 1984Vertical value; LBLHLM
8.74 ± 0.05PENagy-Felsobuki and Peel, 1979Vertical value; LLK
8.83PEBischof, Dewar, et al., 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C9H11+9.66CH3PIDomnin, Lakshin, et al., 1985LBLHLM
C9H11+9.73 ± 0.02CH3PIPECOBrand and Baer, 1983T = 298K; LBLHLM
C9H11+9.93 ± 0.03CH3PIPECOBrand and Baer, 1983T = 0K; LBLHLM
C9H11+10.26CH3EIHowe and Williams, 1969RDSH

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)

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, UV/Visible spectrum, Gas Chromatography, References, Notes

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

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

Spectrum

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Mass spectrum
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Additional Data

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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- 747
NIST MS number 228190

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.


UV/Visible spectrum

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

Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Grammaticakis, 1949
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. 565
Instrument n.i.g.
Melting point -57.8
Boiling point 169.1

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), 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
PackedSqualane100.975.Hongwei and Zhide, 1992H2, Silanized white support (80-100 mesh); Column length: 3. m
CapillaryHP-160.975.Zhang, Li, et al., 1992N2; Column length: 25. m; Column diameter: 0.20 mm
CapillaryHP-160.975.Zhang, Li, et al., 1992N2; Column length: 25. m; Column diameter: 0.20 mm
CapillaryOV-1100.986.9Engewald and Maurer, 1990Column length: 60. m; Column diameter: 0.32 mm
CapillaryOV-1120.992.5Engewald and Maurer, 1990Column length: 60. m; Column diameter: 0.32 mm
CapillaryOV-190.980.9Maurer, Engewald, et al., 1990Column length: 50. m; Column diameter: 0.32 mm
CapillaryOV-101100.986.Dimov and Mekenyan, 1989Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101100.987.Matisová, Kovacicová, et al., 1989He; Column length: 50. m; Column diameter: 0.20 mm
CapillaryOV-101145.1010.Grinberg, Tokarev, et al., 1984He; Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101145.1008.Grinberg, Tokarev, et al., 1984He; Column length: 100. m; Column diameter: 0.25 mm
CapillaryOV-101100.986.Boneva, Papazova, et al., 1983N2; Column length: 85. m; Column diameter: 0.28 mm
CapillaryOV-101100.988.Boneva, Papazova, et al., 1983N2; Column length: 85. m; Column diameter: 0.28 mm
CapillaryOV-101100.986.Boneva, Papazova, et al., 1983N2; Column length: 85. m; Column diameter: 0.28 mm
CapillaryOV-101110.987.Boneva, Papazova, et al., 1983N2; Column length: 85. m; Column diameter: 0.28 mm
CapillaryOV-10190.982.Boneva, Papazova, et al., 1983N2; Column length: 85. m; Column diameter: 0.28 mm
CapillarySqualane106.974.Kugucheva and Mashinsky, 1983He; Column length: 100. m
CapillarySqualane96.971.Kugucheva and Mashinsky, 1983He; Column length: 100. m
CapillaryDB-160.974.9Lubeck and Sutton, 1983Column length: 60. m; Column diameter: 0.264 mm
CapillaryDB-160.975.4Lubeck and Sutton, 198360. m/0.259 mm/1. μm
CapillarySE-3070.980.0Tóth, 1983N2; Column length: 15. m; Column diameter: 0.25 mm
PackedSE-30150.1008.Winskowski, 1983Gaschrom Q; Column length: 2. m
CapillaryOV-101100.988.Gerasimenko and Nabivach, 1982N2; Column length: 50. m; Column diameter: 0.30 mm
CapillaryOV-101120.994.Gerasimenko and Nabivach, 1982N2; Column length: 50. m; Column diameter: 0.30 mm
CapillaryOV-101140.1001.Gerasimenko and Nabivach, 1982N2; Column length: 50. m; Column diameter: 0.30 mm
CapillarySqualane86.969.9Macák, Nabivach, et al., 1982N2; Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane96.972.5Macák, Nabivach, et al., 1982N2; Column length: 50. m; Column diameter: 0.25 mm
CapillaryOV-101100.987.6Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
CapillaryOV-101120.993.5Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
CapillaryOV-101140.1000.9Gerasimenko, Kirilenko, et al., 1981N2; Column length: 50. m; Column diameter: 0.3 mm
PackedSqualane100.975.Nabivach and Kirilenko, 1980He, Chromaton N-AW-HMDS; Column length: 1. m
CapillarySqualane86.969.9Nabivach and Kirilenko, 1979N2; Column length: 50. m
CapillarySqualane86.969.9Nabivach, Bur'yan, et al., 1978Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane96.972.5Nabivach, Bur'yan, et al., 1978Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane100.972.Engewald and Wennrich, 1976N2; Column length: 100. m; Column diameter: 0.23 mm
CapillarySqualane80.967.08Soják and Rijks, 1976H2; Column length: 100. m; Column diameter: 0.25 mm
CapillarySE-3065.975.4Svob and Deur-Siftar, 1974He; Column length: 25.5 m; Column diameter: 0.5 mm
CapillarySqualane100.973.3Svob 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-101976.Hayes and Pitzer, 1982110. m/0.25 mm/0.20 μm, He, 1. K/min; Tstart: 35. C; Tend: 200. C
CapillaryApiezon L992.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-100983.22Haagen-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
CapillaryPEG-20M70.1237.5Tóth, 1983N2; Column length: 30. m; Column diameter: 0.3 mm
CapillaryCarbowax 20M100.1229.5Engewald and Wennrich, 1976N2; Column length: 100. m; Column diameter: 0.23 mm
CapillaryCarbowax 20M90.1215.1Döring, Estel, et al., 1974Column length: 100. m; Column diameter: 0.2 mm

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

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Column type Active phase I Reference Comment
CapillaryPONA981.Vendeuvre, Bertoncini, et al., 200550. m/0.2 mm/0.5 μm, 2. K/min; Tstart: 50. C
CapillaryPONA988.Vendeuvre, Bertoncini, et al., 200550. m/0.2 mm/0.5 μm, 5. K/min; Tstart: 50. C
CapillaryDB-5987.1Song, Lai, et al., 200330. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-5990.5Song, Lai, et al., 200330. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-5992.0Song, Lai, et al., 200330. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-1972.4Sun and Stremple, 200330. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillaryOV-101979.3Yin, Liu, et al., 2001N2, 1. K/min; Column length: 80. m; Column diameter: 0.22 mm; Tstart: 30. C; Tend: 130. C
CapillaryOV-1979.1Gautzsch and Zinn, 19968. K/min; Tstart: 35. C; Tend: 300. C
CapillaryDB-5987.1Lai and Song, 199530. m/0.25 mm/0.25 μm, He, 2. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-5990.5Lai and Song, 199530. m/0.25 mm/0.25 μm, He, 4. K/min; Tstart: 40. C; Tend: 310. C
CapillaryDB-5992.Lai and Song, 199530. m/0.25 mm/0.25 μm, He, 6. K/min; Tstart: 40. C; Tend: 310. C
CapillaryPetrocol DH978.White, Hackett, et al., 1992100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillaryDB-5988.Morinaga, Hara, et al., 199015. m/0.53 mm/1.5 μm, He, 4. K/min; Tstart: 40. C; Tend: 90. C
CapillaryUltra-1972.82Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-1976.53Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-1978.96Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-2989.31Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 1. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-2993.20Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 2. K/min; Tstart: -30. C; Tend: 240. C
CapillaryUltra-2995.68Haynes and Pitzer, 198550. m/0.22 mm/0.33 μm, He, 3. K/min; Tstart: -30. C; Tend: 240. C
CapillaryOV-101976.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 Silicone120.1001.Chen and Feng, 2006 
CapillaryMethyl Silicone120.988.Chen and Feng, 2006 
CapillarySqualane95.4963.Sojak and Vigdergauz, 1978H2
CapillarySqualane110.976.Papazova and Pankova, 1975N2; Column length: 100. m; Column diameter: 0.25 mm
PackedPolydimethyl siloxane110.994.Ferrand, 1962 

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane: CP-Sil 5 CB977.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 DH984.Supelco, 2012100. m/0.25 mm/0.50 μm, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryDB-1984.Zenkevich, Ukolov, et al., 201130. m/0.32 mm/0.25 μm, Nitrogen, 5. K/min; Tstart: 100. C; Tend: 200. C
CapillaryOV-1984.Orav, Kailas, et al., 19992. K/min; Tstart: 50. C; Tend: 160. C
CapillaryOV-101975.Orav, Kailas, et al., 1999, 250. m/0.20 mm/0.50 μm, Helium, 30. C @ 6. min, 1. K/min; Tend: 100. C
CapillaryDB-1994.Ciccioli, Cecinato, et al., 199260. m/0.32 mm/1.2 μm, He, 30. C @ 10. min, 3. K/min; Tend: 240. C
CapillaryOV-1971.Guan, Zheng, et al., 199250. m/0.32 mm/0.52 μm, H2, 1. K/min; Tstart: 30. C
CapillaryOV-1975.Guan, Zheng, et al., 199250. m/0.32 mm/0.52 μm, H2, 2. K/min; Tstart: 35. C
CapillaryCP Sil 5 CB975.Hartgers, Damste, et al., 199225. m/0.32 mm/0.45 μm, He, 0. C @ 5. min, 3. K/min, 320. C @ 10. min
CapillaryOV-101980.Zenkevich and Ventura, 1991Helium, 50. C @ 0. min, 5. K/min, 240. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm
CapillarySE-30961.Heydanek and McGorrin, 1981He, 40. C @ 3. min, 3. K/min; Column length: 50. m; Column diameter: 0.5 mm; Tend: 170. C

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

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Column type Active phase I Reference Comment
CapillarySE-30988.Vinogradov, 2004Program: not specified
CapillaryDB-1973.Ciccioli, Cecinato, et al., 199460. m/0.32 mm/0.25 μm; Program: not specified
CapillaryOV-101986.Dimov, Osman, et al., 1994Program: not specified
CapillaryDB-1991.Hathcock and Bertsch, 1993100. m/0.25 mm/0.5 μm; Program: not specified
CapillaryOV-1986.4Engewald and Maurer, 1990Column length: 60. m; Column diameter: 0.32 mm; Program: 1) 1st 30m column temp ramp 4C/min 60-120C 2)2nd 30m column isothermal 100C
CapillaryOV-1993.8Engewald and Maurer, 1990Column length: 60. m; Column diameter: 0.32 mm; Program: 1) 1st 30m column temp ramp 4C/min 60-120C. 2) 2nd 30m column isothermal 120C.
CapillaryOV-1991.7Engewald and Maurer, 1990Column length: 60. m; Column diameter: 0.32 mm; Program: 1) 1st 30m column temp ramp 6C/min 60-120C. 2) 2nd 30m column isothermal 120C.
CapillaryOV-1991.9Engewald and Maurer, 1990Column length: 60. m; Column diameter: 0.32 mm; Program: 1)1st 30m column temp ramp 3C/min 60-120 2)2nd 30m column isothermal 120C
CapillarySqualane973.3Dimov and Mekenyan, 1989Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1008.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryMethyl Silicone985.Bonchev, Mekenjan, et al., 1979Program: not specified
PackedSE-301000.Robinson and Odell, 1971N2, Chromosorb W; Column length: 6.1 m; Program: 50C910min) => 20C/min => 90(6min) => 10C/min => 150C(hold)
PackedSqualane971.Robinson and Odell, 1971N2, Embacel; Column length: 3.0 m; Program: 25C(5min) => 2C/min => 35 => 4C/min => 95C(hold)

Normal alkane RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPEG-40M100.1249.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M100.1251.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M120.1262.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M140.1275.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M160.1287.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M60.1229.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryPEG-40M80.1239.Nesterov, Nesterova, et al., 2000Column length: 50. m
CapillaryCarbowax 20M90.1215.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 20M1247.Vinogradov, 2004Program: not specified
CapillaryCarbowax 20M1215.Ivanciuc, Ivanciuc, et al., 2001Program: not specified
CapillaryCarbowax 20M1223.Dimov and Mekenyan, 1989Program: 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), 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.

Prosen, Johnson, et al., 1946
Prosen, E.J.; Johnson, W.H.; Rossini, F.D., Heats of combustion and formation at 25°C of the alkylbenzenes through C10H14, and of the higher normal monoalkylbenzenes, J. Res. NBS, 1946, 36, 455-461. [all data]

Richards and Davis, 1920
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Richards and Barry, 1915
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Huffman, Parks, et al., 1930, 2
Huffman, H.M.; Parks, G.S.; Thomas, S.B., Thermal Data on Organic Compounds. VII The Heat Capacities, Entropies and Free Energies of the Isomeric Heptanes, J. Am. Chem. Soc., 1930, 52, 3241. [all data]

Steele, Chirico, et al., 2002
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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]

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Forziati, Norris, et al., 1949, 2
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Chirico and Steele, 2009
Chirico, Robert D.; Steele, William V., Thermodynamic properties of tert-butylbenzene and 1,4-di-tert-butylbenzene, The Journal of Chemical Thermodynamics, 2009, 41, 3, 392-401, https://doi.org/10.1016/j.jct.2008.10.008 . [all data]

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VanderGreef, 1980
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McLoughlin, Morrison, et al., 1979
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Bischof, Dewar, et al., 1974
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Brand and Baer, 1983
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Grammaticakis, 1949
Grammaticakis, P., Contribution a l'etude de l'absorption dans l'ultraviolet moyen des anilines orthosubstituees. I. Orthoalcoylanilines N substituees, Bull. Soc. Chim. Fr., 1949, 16, 134-145. [all data]

Hongwei and Zhide, 1992
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Zhang, Li, et al., 1992
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Maurer, Engewald, et al., 1990
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Dimov and Mekenyan, 1989
Dimov, N.; Mekenyan, Ov., Quantitative Relationships Between the Structure of Alkylbenzenes and Their Gas Chromatographic Retention on Stationary Phasses with Different Polarity, J. Chromatogr., 1989, 471, 227-236, https://doi.org/10.1016/S0021-9673(00)94170-0 . [all data]

Matisová, Kovacicová, et al., 1989
Matisová, E.; Kovacicová, E.; Ha, P.T.; Kolek, E.; Engewald, W., Identification of alkylbenzenes up to C12 by capillary gas chromatography-mass spectrometry. II. Retention indices on OV-101 columns and retention-molecular structure correlations, J. Chromatogr., 1989, 475, 2, 113-123, https://doi.org/10.1016/S0021-9673(01)89667-9 . [all data]

Grinberg, Tokarev, et al., 1984
Grinberg, A.A.; Tokarev, M.I.; Bigdash, T.V.; Kogan, L.O.; Leont'eva, S.A., Special features of using Kovats retention indices in chromatomass spectrometric analysis, Zh. Anal. Khim., 1984, 39, 6, 909-911. [all data]

Boneva, Papazova, et al., 1983
Boneva, St.; Papazova, D.; Dimov, N., Retention Indices of aromatic hydrocarbons on glass and metal capillary columns with stationary phase OV-101, Jahrb. Chem. Tech. Hochschule Burgas, 1983, 18, 143-148. [all data]

Kugucheva and Mashinsky, 1983
Kugucheva, E.E.; Mashinsky, V.I., Retention Indices of Aromatic Hydrocarbons on Capillary Columns with Squalan and Polyphenyl Ether, Zh. Anal. Khim. (Rus), 1983, 38, 11, 2023-2026. [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]

Tóth, 1983
Tóth, T., Use of capillary gas chromatography in collecting retention and chemical information for the analysis of complex petrochemical mixtures, J. Chromatogr., 1983, 279, 157-165, https://doi.org/10.1016/S0021-9673(01)93614-3 . [all data]

Winskowski, 1983
Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 1983, 17, 3, 160-165, https://doi.org/10.1007/BF02271041 . [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 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]

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]

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]

Engewald and Wennrich, 1976
Engewald, W.; Wennrich, L., Molekülstruktur und Retentionsverhalten. VIII. Zum Retentionsverhalten höherer Alkylbenzole bei der Gas-Verteilungs-Chromatographie, Chromatographia, 1976, 9, 11, 540-547, https://doi.org/10.1007/BF02275960 . [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]

Vendeuvre, Bertoncini, et al., 2005
Vendeuvre, C.; Bertoncini, F.; Thiébaut, D.; Martin, M.; Hennion, M.-C., Evluation of a retention model in comprehensive two-dimensional gas chromatography, J. Sep. Sci., 2005, 28, 11, 1129-1136, https://doi.org/10.1002/jssc.200401933 . [all data]

Song, Lai, et al., 2003
Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s)., Kluwer Academic/Plenum Publishers, New York, 2003, 147-193. [all data]

Sun and Stremple, 2003
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Yin, Liu, et al., 2001
Yin, C.; Liu, W.; Li, Z.; Pan, Z.; Lin, T.; Zhang, M., Chemometrics to chemical modeling: structural coding in hydrocarbons and retention indices of gas chromatography, J. Sep. Sci., 2001, 24, 3, 213-220, https://doi.org/10.1002/1615-9314(20010301)24:3<213::AID-JSSC213>3.0.CO;2-4 . [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]

Lai and Song, 1995
Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 1995, 74, 10, 1436-1451, https://doi.org/10.1016/0016-2361(95)00108-H . [all data]

White, Hackett, et al., 1992
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Morinaga, Hara, et al., 1990
Morinaga, M.; Hara, K.; Kageura, M.; Heida, Y.; Takamoto, M.; Kashimura, S., A simple, rapid and simultaneous analysis of complex volatile hydrocarbon mixtures in blood using gas chromatography/mass spectrometry with a wide-bore capillary column, Z. Rechtsmed., 1990, 103, 8, 567-572, https://doi.org/10.1007/BF01261420 . [all data]

Haynes and Pitzer, 1985
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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
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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]

Ferrand, 1962
Ferrand, R., Gas phase chromatography using retention indices for the analysis of tars and their hydrogenation products, Journees internationales d'etude des methodes de separation immediate at de chromatographie; Org. sur l'initiative du IX., 1962, 132-140. [all data]

Bramston-Cook, 2013
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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]

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Orav, Kailas, et al., 1999
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Orav, Kailas, et al., 1999, 2
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Ciccioli, Cecinato, et al., 1992
Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Frattoni, M.; Liberti, A., Use of carbon adsorption traps combined with high resolution gas chromatography - mass spectrometry for the analysis of polar and non-polar C4-C14 hydrocarbons involved in photochemical smog formation, J. Hi. Res. Chromatogr., 1992, 15, 2, 75-84, https://doi.org/10.1002/jhrc.1240150205 . [all data]

Guan, Zheng, et al., 1992
Guan, Y.; Zheng, P.; Zhou, L., Prediction, optimization of separation, and identification of unknown compounds in capillary gas chromatography, J. Hi. Res. Chromatogr., 1992, 15, 1, 18-23, https://doi.org/10.1002/jhrc.1240150106 . [all data]

Hartgers, Damste, et al., 1992
Hartgers, W.A.; Damste, J.S.S.; de Leeuw, J.W., Identification of C2-C4 alkylated benzenes in flash pyrolysates of kerogens, coals and asphaltenes, J. Chromatogr., 1992, 606, 2, 211-220, https://doi.org/10.1016/0021-9673(92)87027-6 . [all data]

Zenkevich and Ventura, 1991
Zenkevich, I.G.; Ventura, K., Gas Chromatographic Identification of Volatile Products of Thermal Degradation of Bitumen, Zh. Prikl. Khim. (Rus.), 1991, 9, 1974-1979. [all data]

Heydanek and McGorrin, 1981
Heydanek, M.G.; McGorrin, R.J., Gas chromatography-mass spectroscopy investigations on the flavor chemistry of oat groats, J. Agric. Food Chem., 1981, 29, 5, 950-954, https://doi.org/10.1021/jf00107a016 . [all data]

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Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]

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Ciccioli, P.; Cecinato, A.; Brancaleoni, E.; Brachetti, A.; Frattoni, M.; Sparapani, R., Composition and Distribution of Polar and Non-Polar VOCs in Urban, Rural, Forest and Remote Areas, Eur Commission EUR, 1994, 549-568. [all data]

Dimov, Osman, et al., 1994
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Hathcock and Bertsch, 1993
Hathcock, S.; Bertsch, W., Analysis of volatiles associated with industrial scale processing of expanded polystyrene. Part II: Identification and quantitation, J. Hi. Res. Chromatogr., 1993, 16, 11, 651-659, https://doi.org/10.1002/jhrc.1240161106 . [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]

Bonchev, Mekenjan, et al., 1979
Bonchev, D.; Mekenjan, Ov.; Protic, G.; Trinajstic, N., Application of Topological Indices to Gas Chromatographic Data: Calculation of the Retention Indices of Isomeric Alkylbenzenes, J. Chromatogr., 1979, 176, 2, 149-156, https://doi.org/10.1016/S0021-9673(00)85645-9 . [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]

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, 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), UV/Visible spectrum, Gas Chromatography, References