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Benzene, 1,2-dichloro-

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Gas phase thermochemistry data

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

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

Quantity Value Units Method Reference Comment
Deltafgas33.0kJ/molCcrPlatonov and Simulin, 1984 

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
Deltafliquid-17.4 ± 1.3kJ/molCcbSinke and Stull, 1958Reanalyzed by Cox and Pilcher, 1970, Original value = -18. ± 1. kJ/mol; ALS
Deltafliquid-16. ± 2.kJ/molCcrBjellerup and Smith, 1954At 293 K; ALS
Deltafliquid-17.6 ± 0.71kJ/molCcbHubbard, Knowlton, et al., 1954ALS
Quantity Value Units Method Reference Comment
Deltacliquid-2962. ± 5.kJ/molAVGN/AAverage of 6 values; Individual data points

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
170.9298.15Narbutt, 1918T = 197 to 375 K. Cp = 0.27022 + 0.0003024t cal/g*K. Cp value calculated from equation.; 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
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tboil453.7KN/AWeast and Grasselli, 1989BS
Tboil453.4KN/AKailuru and Abburi, 1988Uncertainty assigned by TRC = 0.5 K; TRC
Tboil453.KN/AWalling and Miller, 1957Uncertainty assigned by TRC = 1.5 K; TRC
Tboil453.63KN/ADreisbach and Martin, 1949Uncertainty assigned by TRC = 0.07 K; TRC
Tboil452.65KN/ALecat, 1943Uncertainty assigned by TRC = 0.35 K; TRC
Quantity Value Units Method Reference Comment
Tfus256.0 ± 0.6KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap50.9kJ/molGCSpieksma, Luijk, et al., 1994Based on data from 413. - 453. K.; AC
Deltavap48.5 ± 0.1kJ/molCAn and Zheng, 1989AC
Deltavap49.9kJ/molN/ABoublik, Fried, et al., 1984Based on data from 360. - 450. K. See also Basarová and Svoboda, 1991.; AC

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
451.21.02Aldrich Chemical Company Inc., 1990BS

Enthalpy of vaporization

DeltavapH (kJ/mol) Temperature (K) Method Reference Comment
50.0322.GSGrayson and Fosbraey, 2006Based on data from 301. - 343. K.; AC
51.2256.N/ARohác, Ruzicka, et al., 1999AC
44.5376.EBRohác, Ruzicka, et al., 1998Based on data from 363. - 454. K.; AC
50.8271.N/APolednicek, Guetachew, et al., 1996Based on data from 256. - 287. K.; AC
51.2258. - 313.GCLiu and Dickhut, 1994AC
44.0388.AStephenson and Malanowski, 1987Based on data from 373. - 453. 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
293.14 - 453.574.195181649.55-59.836McDonald, Shrader, et al., 1959

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Method Reference Comment
12.4255.9DSCWei and Jin, 2009See also Wei, 2008.; AC
12.93256.5N/AAcree, 1991AC
12.922255.65N/ANarbutt, 1918DH

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
50.5255.65Narbutt, 1918DH

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

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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:
B - John E. Bartmess
ALS - 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

C6H3Cl2- + Hydrogen cation = Benzene, 1,2-dichloro-

By formula: C6H3Cl2- + H+ = C6H4Cl2

Quantity Value Units Method Reference Comment
Deltar1578. ± 8.8kJ/molG+TSSchlosser, Marzi, et al., 2001gas phase; Acid: o-dichlorobenzene. Anion assigned based on ab initio calculations.; B
Quantity Value Units Method Reference Comment
Deltar1543. ± 8.4kJ/molIMRESchlosser, Marzi, et al., 2001gas phase; Acid: o-dichlorobenzene. Anion assigned based on ab initio calculations.; B

Benzene, 1,4-dichloro- = Benzene, 1,2-dichloro-

By formula: C6H4Cl2 = C6H4Cl2

Quantity Value Units Method Reference Comment
Deltar8.803kJ/molEqkGodnev and Sverdlin, 1961gas phase; Correction of 56GOD/SVE; ALS

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
0.545900.LN/A 
0.33 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.495100.XN/A 
0.531400.XN/A 
0.596700.XN/A 
0.522800.XN/A 
0.53 LN/A 
0.53 MN/A 
0.41 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:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
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)9.06 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Deltaf(+) ion904.2kJ/molN/AN/A 
Quantity Value Units Method Reference Comment
DeltafH(+) ion,0K916.7kJ/molN/AN/A 

Electron affinity determinations

EA (eV) Method Reference Comment
0.093668ECDSteelhammer and Wentworth, 1969G3MP2B3 calculations indicate an EA of ca. -0.2 eV, unbound.; B

Ionization energy determinations

IE (eV) Method Reference Comment
9.06 ± 0.02PIPECOOlesik, Baer, et al., 1986LBLHLM
9.08 ± 0.03PERuscic, Klasinc, et al., 1981LLK
9.06 ± 0.02PEMaier and Marthaler, 1978LLK
9.08 ± 0.01EQLias and Ausloos, 1978LLK
9.07 ± 0.01PIWatanabe, Nakayama, et al., 1962RDSH
9.06PIBralsford, Harris, et al., 1960RDSH
9.24PEFujisawa, Oonishi, et al., 1991Vertical value; LL
9.23PEKimura, Katsumata, et al., 1981Vertical value; LLK
9.08PEStreets and Ceasar, 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C6H4Cl+12.35ClESTTakhistov and Ponomarev, 1994LL
C6H4Cl+12.92ClEITakhistov and Ponomarev, 1994Unpublished result of N.S.Khlebnikova, V.M.Orlov, D.A.Ponomarev, and V.V.Takhistov; LL

De-protonation reactions

C6H3Cl2- + Hydrogen cation = Benzene, 1,2-dichloro-

By formula: C6H3Cl2- + H+ = C6H4Cl2

Quantity Value Units Method Reference Comment
Deltar1578. ± 8.8kJ/molG+TSSchlosser, Marzi, et al., 2001gas phase; Acid: o-dichlorobenzene. Anion assigned based on ab initio calculations.; B
Quantity Value Units Method Reference Comment
Deltar1543. ± 8.4kJ/molIMRESchlosser, Marzi, et al., 2001gas phase; Acid: o-dichlorobenzene. Anion assigned based on ab initio calculations.; B

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

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

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

Spectrum

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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW- 987
NIST MS number 227765

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), NIST Free Links, 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
CapillaryDB-5100.1046.17Harangi, 200360. m/0.32 mm/1. «mu»m, He
CapillaryDB-5100.1046.22Harangi, 200360. m/0.32 mm/1. «mu»m, He
CapillaryDB-5120.1056.93Harangi, 200360. m/0.32 mm/1. «mu»m, He
CapillaryDB-5120.1057.07Harangi, 200360. m/0.32 mm/1. «mu»m, He
CapillarySE-30160.1050.0Santiuste, Harangi, et al., 2003 
CapillaryHP-5120.1063.8Santiuste, Harangi, et al., 2003 
CapillaryHP-5120.1063.8Santiuste J.M. and Takacs J.M., 200360. m/0.25 mm/0.25 «mu»m, N2
CapillaryHP-5140.1074.Santiuste J.M. and Takacs J.M., 200360. m/0.25 mm/0.25 «mu»m, N2
CapillarySPB-1140.1035.Vezzani, Bertocchi, et al., 199830. m/0.32 mm/0.25 «mu»m
CapillaryDB-5110.1052.48Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2
CapillaryDB-570.1031.00Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2
CapillaryDB-590.1040.29Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2
CapillarySE-30160.1005.Evans and Haken, 1989Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-30160.1050.Tarjan, Nyiredy, et al., 1989 
PackedSE-30150.1045.Tiess, 1984Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
CapillarySE-30120.1005.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
CapillarySE-30140.1038.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
CapillarySE-30160.1050.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
PackedOV-101100.1021.West and Hall, 1975Gas Chrom Q; Column length: 2. m
PackedApiezon L130.1076.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCBP-11013.Shimadzu, 200325. m/0.2 mm/0.25 «mu»m, He, 50. C @ 5. min, 4. K/min; Tend: 200. C
CapillaryOV-1011019.Yamaguchi and Shibamoto, 1981N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryOV-1011024.Yamaguchi and Shibamoto, 1981N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C

Kovats' RI, polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryZB-Wax120.1529.8Pérez-Parajón, Santiuste, et al., 200460. m/0.25 mm/0.25 «mu»m
CapillaryCarbowax 20M160.1445.Evans and Haken, 1989Column length: 22. m; Column diameter: 0.3 mm
CapillaryCarbowax 20M140.1447.Haken and Korhonene, 1983N2; Column length: 22. m; Column diameter: 0.3 mm
CapillaryCarbowax 20M160.1514.Haken and Korhonene, 1983N2; Column length: 22. m; Column diameter: 0.3 mm

Kovats' RI, polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryCBP-201486.Shimadzu, 200325. m/0.2 mm/0.25 «mu»m, He, 50. C @ 5. min, 4. K/min; Tend: 200. C
CapillaryCarbowax 20M1455.Yamaguchi and Shibamoto, 1981N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C
CapillaryCarbowax 20M1459.Yamaguchi and Shibamoto, 1981N2, 2. K/min; Column length: 70. m; Column diameter: 0.28 mm; Tstart: 80. C; Tend: 200. C

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

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Column type Active phase I Reference Comment
CapillaryDB-51045.72Harangi, 200360. m/0.32 mm/1. «mu»m, He, 60. C @ 2.8 min, 3. K/min; Tend: 180. C
CapillaryDB-51046.00Harangi, 200360. m/0.32 mm/1. «mu»m, He, 60. C @ 2.8 min, 3. K/min; Tend: 180. C
CapillaryDB-51049.02Harangi, 200360. m/0.32 mm/1. «mu»m, He, 60. C @ 2.8 min, 4. K/min; Tend: 180. C
CapillaryDB-51049.74Harangi, 200360. m/0.32 mm/1. «mu»m, He, 60. C @ 2.8 min, 4. K/min; Tend: 180. C
CapillaryDB-11002.8Sun and Stremple, 200330. m/0.25 mm/0.25 «mu»m, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillaryDB-51022.4Xu, van Stee, et al., 200330. m/0.25 mm/1. «mu»m, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillarySE-541030.Li, Wang, et al., 1998H2, 35. C @ 3. min, 4. K/min; Column length: 25. m; Column diameter: 0.31 mm; Tend: 250. C
CapillaryOV-11012.2Gautzsch and Zinn, 19968. K/min; Tstart: 35. C; Tend: 300. C
CapillaryDB-51021.95Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2, 2. K/min; Tstart: 50. C
CapillaryDB-51025.52Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2, 2. K/min; Tstart: 50. C
CapillaryDB-51029.19Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 «mu»m, N2, 2. K/min; Tstart: 50. C
CapillaryDB-11030.Gerbino and Castello, 199530. m/0.235 mm/0.25 «mu»m, N2, 100. C @ 0. min, 10. K/min
CapillaryDB-11025.Gerbino and Castello, 199530. m/0.235 mm/0.25 «mu»m, N2, 100. C @ 0. min, 5. K/min
CapillaryDB-11016.Gerbino and Castello, 199530. m/0.235 mm/0.25 «mu»m, N2, 50. C @ 0. min, 10. K/min
CapillaryDB-11016.Gerbino and Castello, 199530. m/0.235 mm/0.25 «mu»m, N2, 50. C @ 0. min, 5. K/min
CapillaryPetrocol DH1009.White, Hackett, et al., 1992100. m/0.25 mm/0.5 «mu»m, He, 1. K/min; Tstart: 30. C; Tend: 220. C

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

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Column type Active phase I Reference Comment
CapillarySE-541028.Li, Wang, et al., 1998H2; Column length: 25. m; Column diameter: 0.31 mm; Program: not specified
PackedSE-301031.Peng, Ding, et al., 1988Supelcoport; Chromosorb; Column length: 3.05 m; Program: 40C(5min) => 10C/min => 200C or 250C (60min)

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

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Column type Active phase I Reference Comment
CapillarySupelcowax-101492.Chung, Yung, et al., 200260. m/0.25 mm/0.25 «mu»m, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillarySupelcowax-101492.Chung, Yung, et al., 200160. m/0.25 mm/0.25 «mu»m, He, 35. C @ 5. min, 2. K/min, 195. C @ 90. min
CapillaryDB-Wax1519.77Gerbino and Castello, 199530. m/0.235 mm/0.5 «mu»m, N2, 10. K/min; Tstart: 100. C
CapillaryDB-Wax1511.85Gerbino and Castello, 199530. m/0.235 mm/0.5 «mu»m, N2, 5. K/min; Tstart: 100. C
CapillaryDB-Wax1488.07Gerbino and Castello, 199530. m/0.235 mm/0.5 «mu»m, N2, 5. K/min; Tstart: 50. C
CapillarySupelcowax-101495.Vejaphan, Hsieh, et al., 198860. m/0.25 mm/0.25 «mu»m, 40. C @ 5. min, 2. K/min, 175. C @ 20. min
CapillarySupelcowax-101497.Vejaphan, Hsieh, et al., 198860. m/0.25 mm/0.25 «mu»m, 40. C @ 5. min, 2. K/min, 175. C @ 20. min

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-180.1015.Shimadzu, 2003, 260. m/0.32 mm/1. «mu»m, He
CapillaryE-301100.1033.Bermejo, Moinelo, et al., 1980N2; Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane100.1012.Bermejo, Moinelo, et al., 1980N2; Column length: 50. m; Column diameter: 0.25 mm
PackedDC-400150.1010.Anderson, 1968Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryPetrocol DH1013.Supelco, 2012100. m/0.25 mm/0.50 «mu»m, Helium, 20. C @ 15. min, 15. K/min, 220. C @ 30. min
CapillaryHP-51014.4Leffingwell and Alford, 200560. m/0.32 mm/0.25 «mu»m, He, 30. C @ 2. min, 2. K/min, 260. C @ 28. min
CapillaryHP-51003.Zenkevich, Moeder, et al., 200430. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 3. min, 3. K/min, 280. C @ 20. min
CapillaryBP-11027.Health Safety Executive, 200050. m/0.22 mm/0.75 «mu»m, He, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-101992.Messadi and Ali-Mokhnache, 19932. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C
CapillaryOV-101995.Messadi and Ali-Mokhnache, 19932. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C
CapillaryUltra-11013.Okumura, 199125. m/0.32 mm/0.25 «mu»m, He, 3. K/min; Tstart: 80. C; Tend: 260. C
CapillarySE-541030.Harland, Cumming, et al., 1986He, 50. C @ 2. min, 8. K/min, 250. C @ 12. min; Column length: 25. m; Column diameter: 0.32 mm
CapillaryDB-1986.Habu, Flath, et al., 19853. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 0. C; Tend: 250. C
CapillaryDB-1984.Habu, Flath, et al., 19853. K/min; Column length: 50. m; Column diameter: 0.32 mm; Tstart: 50. C; Tend: 250. C

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

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Column type Active phase I Reference Comment
CapillarySiloxane, 5 % Ph1007.VOC BinBase, 2012Program: not specified
CapillaryMethyl Silicone1005.Yu and Zazhi, 2005Program: not specified
CapillaryCP Sil 21006.Fuhrer, Deissler, et al., 199755. m/0.25 mm/0.25 «mu»m, N2; Program: 40C(3min) => 20C/min => 80C => 2C/min => 240C(45min)
CapillaryPolydimethyl siloxanes1031.Zenkevich and Chupalov, 1996Program: not specified
CapillaryDB-11007.Ciccioli, Cecinato, et al., 199460. m/0.32 mm/0.25 «mu»m; Program: not specified
CapillarySPB-11008.Vezzani, Moretti, et al., 1994Column length: 30. m; Column diameter: 0.32 mm; Program: not specified
CapillaryPTE-51067.Nakano, Fujimori, et al., 199225. m/0.20 mm/0.33 «mu»m; Program: 50 0C (2 min) 30 0C/min -> 200 0C 8 0C/min -> 280 0C (10 min)
CapillaryUltra-21055.Nakano, Fujimori, et al., 199225. m/0.20 mm/0.33 «mu»m; Program: 50 0C (2 min) 30 0C/min -> 200 0C 8 0C/min -> 280 0C (10 min)
CapillaryOV-11007.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1007.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1009.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1030.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.1031.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, custom temperature program

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Column type Active phase I Reference Comment
CapillarySuperox 0.6; Carbowax 20M1452.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1452.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Lee's RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryHP5-MS168.Vrana, Paschke, et al., 200530. m/0.25 mm/0.25 «mu»m, Helium, 50. C @ 5. min, 5. K/min, 280. C @ 10. min
CapillaryDB-5167.4Donnelly, Abdel-Hamid, et al., 199330. m/0.32 mm/0.25 «mu»m, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min

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, NIST Free Links, 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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Cox and Pilcher, 1970
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Hubbard, Knowlton, et al., 1954
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Narbutt, 1918
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Kailuru and Abburi, 1988
Kailuru, R.; Abburi, K., Isobaric Vapor-Liquid Equilibria of Methyl Ethyl Ketone(1) + o-Dichlorobenzene(2), + Bromobenzene(2), and + Nitrobenzene(2), J. Chem. Eng. Data, 1988, 33, 251. [all data]

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An and Zheng, 1989
An, Xuwu; Zheng, Xiaolin, Determination of Standard Enthalpies of Vaporization and Sublimation of Three Dichlorobenzenes, Acta Phys. Chim. Sin., 1989, 5, 4, 487-491, https://doi.org/10.3866/PKU.WHXB19890421 . [all data]

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Ruscic, B.; Klasinc, L.; Wolf, A.; Knop, J.V., Photoelectron spectra of and Ab initio calculations on chlorobenzenes. 1. Chlorobenzene and dichlorobenzenes, J. Phys. Chem., 1981, 85, 1486. [all data]

Maier and Marthaler, 1978
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Watanabe, Nakayama, et al., 1962
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Fujisawa, Oonishi, et al., 1991
Fujisawa, S.; Oonishi, I.; Masuda, S.; Ohno, K.; Harada, Y., Penning ionization electron spectroscopy of dichlorobenzenes, J. Phys. Chem., 1991, 95, 4250. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Streets and Ceasar, 1973
Streets, D.G.; Ceasar, G.P., Inductive mesomeric effects on the «pi» orbitals of halobenzenes, Mol. Phys., 1973, 26, 1037. [all data]

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Takhistov, V.V.; Ponomarev, D.A., Isodesmic reactions and thermochemistry of ions, Org. Mass Spectrom., 1994, 29, 395. [all data]

Harangi, 2003
Harangi, J., Short communication. Retention index calculation without n-alkanes -- the virtual carbon number, J. Chromatogr. A, 2003, 993, 1-2, 187-195, https://doi.org/10.1016/S0021-9673(03)00320-0 . [all data]

Santiuste, Harangi, et al., 2003
Santiuste, J.M.; Harangi, J.; Takács, J.M., Mosaic increments for predicting the gas chromatographic retention data of the chlorobenzenes, J. Chromatogr. A, 2003, 1002, 1-2, 155-168, https://doi.org/10.1016/S0021-9673(03)00736-2 . [all data]

Santiuste J.M. and Takacs J.M., 2003
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Vezzani, Bertocchi, et al., 1998
Vezzani, S.; Bertocchi, A.; Moretti, P.; Castello, G., Prediction of the gas chromatographic retention values of chlorobenzenes on different station phases by using structure-retention correlations, J. Chromatogr. A, 1998, 803, 1-2, 211-218, https://doi.org/10.1016/S0021-9673(97)01281-8 . [all data]

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Gerbino, T.C.; Garbarino, G.; Petit-Bon, P., Programmed temperature retention indices: calculation of linear programmed temperature retention indices of halogenated benzenes from isothermal data, Ann. Chim. (Rome), 1996, 86, 63-75. [all data]

Evans and Haken, 1989
Evans, M.B.; Haken, J.K., Dispersion and selectivity indices in gas chromatography. IV. Chlorinated aromatic compounds, J. Chromatogr., 1989, 468, 373-382, https://doi.org/10.1016/S0021-9673(00)96332-5 . [all data]

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Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 1989, 472, 1-92, https://doi.org/10.1016/S0021-9673(00)94099-8 . [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]

Haken and Korhonene, 1983
Haken, J.K.; Korhonene, I.O.O., Retention increments of isomeric chlorobenzenes, J. Chromatogr., 1983, 265, 323-327, https://doi.org/10.1016/S0021-9673(01)96727-5 . [all data]

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Shimadzu, 2003
Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003, retrieved from http://www.shimadzu.com/apps/form.cfm. [all data]

Yamaguchi and Shibamoto, 1981
Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 1981, 29, 2, 366-370, https://doi.org/10.1021/jf00104a035 . [all data]

Pérez-Parajón, Santiuste, et al., 2004
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Sun and Stremple, 2003
Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003, retrieved from http://www.chem.agilent.com/cag/cabu/pdf/b-0279.pdf. [all data]

Xu, van Stee, et al., 2003
Xu, X.; van Stee, L.L.P.; Williams, J.; Beens, J.; Adahchour, M.; Vreuls, R.J.J.; Brinkman, U.A.Th.; Lelieveld, J., Comprehensive two-dimensional gas chromatography (GC×GC) measurements of volatile organic compounds in the atmosphere, Atmos. Chem. Phys., 2003, 3, 3, 665-682, https://doi.org/10.5194/acp-3-665-2003 . [all data]

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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]

Gerbino and Castello, 1995
Gerbino, T.C.; Castello, G., Prediction of programmed temperature retention indices on capillary columns of different polarities, J. Chromatogr. A, 1995, 699, 1-2, 161-171, https://doi.org/10.1016/0021-9673(95)00024-H . [all data]

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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]

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Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]

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Shimadzu, 2003, 2
Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 3), 2003, retrieved from http://www.shimadzu.com/apps/form.cfm. [all data]

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Anderson, 1968
Anderson, D.G., USe of Kovats retention indices and response factors for the qualitative and quantitative analysis of coating solvents, J. Paint Technol., 1968, 40, 527, 549-557. [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]

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Zenkevich, Moeder, et al., 2004
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Health Safety Executive, 2000
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Messadi and Ali-Mokhnache, 1993
Messadi, D.; Ali-Mokhnache, S., Calculation of retention indices and peak widths in temperature programmed gas-liquid chromatography, Chromatographia, 1993, 37, 5/6, 264-270, https://doi.org/10.1007/BF02278631 . [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Harland, Cumming, et al., 1986
Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., 1986, EUR 10388, 123-127. [all data]

Habu, Flath, et al., 1985
Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 1985, 33, 2, 249-254, https://doi.org/10.1021/jf00062a024 . [all data]

VOC BinBase, 2012
VOC BinBase, The volatile compound BinBase (VOC BinBase), 2012, retrieved from http://fiehnlab.ucdavis.edu/projects/VocBinBase and http://binbase.sourceforge.net. [all data]

Yu and Zazhi, 2005
Yu, H.; Zazhi, J., Relationship between chromatogram retention index and toxicity of chlorinated phenols and chlorinated benzenes to Guppy, J. Enviropn. Health (Chinese), 2005, 22, 6, 441-444. [all data]

Fuhrer, Deissler, et al., 1997
Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K., Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air, Chromatographia, 1997, 45, 1, 414-427, https://doi.org/10.1007/BF02505594 . [all data]

Zenkevich and Chupalov, 1996
Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 1996, 32, 5, 656-666. [all data]

Ciccioli, Cecinato, et al., 1994
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]

Vezzani, Moretti, et al., 1994
Vezzani, S.; Moretti, P.; Castello, G., Fast and Accurate Method for the Automatic Prediction of Programmed-Temperature Retention Times, J. Chromatogr. A, 1994, 677, 2, 331-343, https://doi.org/10.1016/0021-9673(94)80161-4 . [all data]

Nakano, Fujimori, et al., 1992
Nakano, T.; Fujimori, K.; Takaishi, Y.; Okuno, T., GC/MS-SIM analysis of polychlorobenzenes, polychlorophenols and polychloronaphthalenes, Report of the Environmental Science Institute of Hyogo Prefecture, 1992, 24, 30-37. [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]

Vrana, Paschke, et al., 2005
Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 2005, 7, 5, 500-508, https://doi.org/10.1039/b411645c . [all data]

Donnelly, Abdel-Hamid, et al., 1993
Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 1993, 642, 1-2, 409-415, https://doi.org/10.1016/0021-9673(93)80106-I . [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), Gas Chromatography, NIST Free Links, References