Benzene, bromo-

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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
Δfliquid14.0kcal/molCmHolm, 1973Grignard Rx; ALS
Δfliquid14.55 ± 0.99kcal/molCmChernick, Skinner, et al., 1956Reanalyzed by Cox and Pilcher, 1970, Original value = 14.1 kcal/mol; ALS
Quantity Value Units Method Reference Comment
Δcliquid-743.75 ± 0.16kcal/molCcbSmith and Bjellerup, 1947ALS
Quantity Value Units Method Reference Comment
liquid5239.5cal/mol*KN/AMasi and Scott, 1975DH
liquid49.69cal/mol*KN/AStull, 1937Extrapolation below 91 K, 55.86 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
37.26303.15Reddy, 1986T = 303.15, 313.15 K.; DH
36.876298.15Masi and Scott, 1975T = 11 to 300 K.; DH
37.139298.1Stull, 1937T = 90 to 320 K.; DH
34.80302.6de Kolossowsky and Udowenko, 1934DH
34.80302.6Kolosovskii and Udovenko, 1934DH
30.50231.7Andrews and Haworth, 1928T = 101 to 232 K. Value is unsmoothed experimental datum.; DH
36.21293.2Williams and Daniels, 1925T = 20 to 80°C.; DH
36.09298.von Reis, 1881T = 291 to 444 K.; DH

Phase change data

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

Data compiled as indicated in comments:
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
Tboil429.1 ± 0.6KAVGN/AAverage of 27 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus242.4 ± 0.3KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple242.42KN/AMarsh, 1987Uncertainty assigned by TRC = 0.02 K; recommended as fixed point for thermometry; TRC
Ttriple242.400KN/AMasi and Scott, 1975, 2Uncertainty assigned by TRC = 0.01 K; TRC
Ttriple242.4KN/AStull, 1937, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Δvap10.65kcal/molN/AMajer and Svoboda, 1985 
Δvap10.7kcal/molN/ABoublik, Fried, et al., 1984Based on data from 330. - 430. K. See also Basarová and Svoboda, 1991.; AC
Δvap10.6 ± 0.02kcal/molCWadsö, Luoma, et al., 1968AC
Δvap10.65 ± 0.01kcal/molCWadso, 1968ALS
Δvap9.05 ± 0.008kcal/molVMathews, 1926ALS

Reduced pressure boiling point

Tboil (K) Pressure (atm) Reference Comment
300.90.007Buckingham and Donaghy, 1982BS

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
10.1348.AStephenson and Malanowski, 1987Based on data from 333. - 463. K. See also Dykyj, 1972.; AC
10.5293.CMasi and Scott, 1975, 3AC
10.1344.N/ADreyer, Martin, et al., 1955Based on data from 329. - 427. K.; AC

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
329.22 - 427.394.066311495.044-61.508Dreyer, Martin, et al., 1955Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.5578242.40Masi and Scott, 1975DH
2.56242.4Domalski and Hearing, 1996AC
2.5399242.43Stull, 1937DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
10.55242.40Masi and Scott, 1975DH
10.48242.43Stull, 1937DH

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
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
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

C6H4Br- + Hydrogen cation = Benzene, bromo-

By formula: C6H4Br- + H+ = C6H5Br

Quantity Value Units Method Reference Comment
Δr387.2 ± 2.5kcal/molBranWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B
Δr384.0 ± 2.1kcal/molG+TSLinnert and Riveros, 1994gas phase; Acidity between quinoline and benzonitrile; B
Quantity Value Units Method Reference Comment
Δr379.0 ± 2.6kcal/molH-TSWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B
Δr375.8 ± 2.0kcal/molIMRBLinnert and Riveros, 1994gas phase; Acidity between quinoline and benzonitrile; B

C6H7N+ + Benzene, bromo- = (C6H7N+ • Benzene, bromo-)

By formula: C6H7N+ + C6H5Br = (C6H7N+ • C6H5Br)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr13.6kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr26.cal/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
5.1325.PHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

C6H4Br- + Hydrogen cation = Benzene, bromo-

By formula: C6H4Br- + H+ = C6H5Br

Quantity Value Units Method Reference Comment
Δr383.5 ± 2.1kcal/molBranWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B
Quantity Value Units Method Reference Comment
Δr375.3 ± 2.2kcal/molH-TSWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B

C6H4Br- + Hydrogen cation = Benzene, bromo-

By formula: C6H4Br- + H+ = C6H5Br

Quantity Value Units Method Reference Comment
Δr392.8 ± 2.0kcal/molBranWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B
Quantity Value Units Method Reference Comment
Δr385.0 ± 2.1kcal/molH-TSWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B

Ethylbenzene + Benzene, bromo- = C8H9Br + Benzene

By formula: C8H10 + C6H5Br = C8H9Br + C6H6

Quantity Value Units Method Reference Comment
Δr-0.14 ± 0.0050kcal/molCmMerdzhanov, Alenin, et al., 1982gas phase; Heat of isomerization at 349 K; ALS

2Benzene, bromo- + Mercury(II) bromide = Mercury, diphenyl- + 2Bromine

By formula: 2C6H5Br + Br2Hg = C12H10Hg + 2Br2

Quantity Value Units Method Reference Comment
Δr78.53 ± 0.80kcal/molCmChernick, Skinner, et al., 1956liquid phase; ALS

Chlorine anion + Benzene, bromo- = (Chlorine anion • Benzene, bromo-)

By formula: Cl- + C6H5Br = (Cl- • C6H5Br)

Quantity Value Units Method Reference Comment
Δr6.80kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B,M

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
0.545300.MN/A 
0.535400.XN/A 
0.47 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.48 LN/A 
0.41 MN/A 
0.48 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:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
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

View reactions leading to C6H5Br+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.00 ± 0.03eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)180.2kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity173.5kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.00PEFujisawa, Ohno, et al., 1986LBLHLM
8.998PEVon Niessen, Asbrink, et al., 1982LBLHLM
9.02PEKimura, Katsumata, et al., 1981LLK
9.05 ± 0.02PEMohraz, Maier, et al., 1980LLK
8.98 ± 0.02EQLias and Ausloos, 1978LLK
8.98PEBehan, Johnstone, et al., 1976LLK
9.45EIBaldwin, Loudon, et al., 1976LLK
8.97 ± 0.02PIPECOBaer, Tsai, et al., 1976LLK
8.99PESergeev, Akopyan, et al., 1970RDSH
9.03 ± 0.01PISergeev, Akopyan, et al., 1970RDSH
8.98 ± 0.03EIJohnstone, Mellon, et al., 1970RDSH
8.950PIMomigny, Goffart, et al., 1968RDSH
8.98 ± 0.02PIWatanabe, 1957RDSH
8.99PEKlasinc, Kovac, et al., 1983Vertical value; LBLHLM
9.041PEPotts, Lyus, et al., 1980Vertical value; LLK
9.05PESell and Kupperman, 1978Vertical value; LLK
8.99 ± 0.03PECvitas and Klasinc, 1977Vertical value; LLK
9.00PEStreets and Ceasar, 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H4+16.8 ± 0.1?EIMomigny, 1959RDSH
C6H4+14.2 ± 0.2HBrEIMomigny, 1959RDSH
C6H5+11.74 ± 0.07BrPIMalinovich, Arakawa, et al., 1985LBLHLM
C6H5+11.79 ± 0.09BrPIDunbar and Honovich, 1984LBLHLM
C6H5+12.04 ± 0.05BrEIBurgers and Holmes, 1984LBLHLM
C6H5+12.2 ± 0.1BrEIBurgers and Holmes, 1982LBLHLM
C6H5+11.7 ± 0.4BrPIPECORosenstock, Stockbauer, et al., 1980LLK
C6H5+12.10BrPIPECOBaer, Tsai, et al., 1976LLK
C6H5+11.82BrEIJohnstone and Mellon, 1972LLK
C6H5+11.75 ± 0.05BrPISergeev, Akopyan, et al., 1970RDSH
C6H5+12.02BrEIHowe and Williams, 1969RDSH

De-protonation reactions

C6H4Br- + Hydrogen cation = Benzene, bromo-

By formula: C6H4Br- + H+ = C6H5Br

Quantity Value Units Method Reference Comment
Δr387.2 ± 2.5kcal/molBranWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B
Δr384.0 ± 2.1kcal/molG+TSLinnert and Riveros, 1994gas phase; Acidity between quinoline and benzonitrile; B
Quantity Value Units Method Reference Comment
Δr379.0 ± 2.6kcal/molH-TSWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B
Δr375.8 ± 2.0kcal/molIMRBLinnert and Riveros, 1994gas phase; Acidity between quinoline and benzonitrile; B

C6H4Br- + Hydrogen cation = Benzene, bromo-

By formula: C6H4Br- + H+ = C6H5Br

Quantity Value Units Method Reference Comment
Δr383.5 ± 2.1kcal/molBranWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B
Quantity Value Units Method Reference Comment
Δr375.3 ± 2.2kcal/molH-TSWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B

C6H4Br- + Hydrogen cation = Benzene, bromo-

By formula: C6H4Br- + H+ = C6H5Br

Quantity Value Units Method Reference Comment
Δr392.8 ± 2.0kcal/molBranWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B
Quantity Value Units Method Reference Comment
Δr385.0 ± 2.1kcal/molH-TSWenthold and Squires, 1995gas phase; By HO- cleavage of substituted silanes; B

Ion clustering 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:
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
B - John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

C6H7N+ + Benzene, bromo- = (C6H7N+ • Benzene, bromo-)

By formula: C6H7N+ + C6H5Br = (C6H7N+ • C6H5Br)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr13.6kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr26.cal/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
5.1325.PHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Chlorine anion + Benzene, bromo- = (Chlorine anion • Benzene, bromo-)

By formula: Cl- + C6H5Br = (Cl- • C6H5Br)

Quantity Value Units Method Reference Comment
Δr6.80kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B,M

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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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 NIST Mass Spectrometry Data Center, 1998.
NIST MS number 291408

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

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Gas Chromatography, 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: 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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Download spectrum in JCAMP-DX format.

Source McClure, Blake, et al., 1954
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. 824
Instrument n.i.g.
Melting point -30.6
Boiling point 156.0

Gas Chromatography

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

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedC78, Branched paraffin130.960.0Dallos, Sisak, et al., 2000He; Column length: 3.3 m
CapillaryDB-5110.952.20Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2
CapillaryDB-570.931.71Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2
CapillaryDB-590.941.36Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2
PackedOV-101100.924.Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-101110.932.Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-10180.914.7Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-10190.923.7Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-101120.934.8Hassani and Meklati, 1992N2, Chromosorb G HP; Column length: 5. m
PackedC78, Branched paraffin130.959.6Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedApolane130.961.Dutoit, 1991Column length: 3.7 m
PackedApolane150.974.Evans and Haken, 1987He, Chromosorb G AW DCMS; Column length: 3.7 m
PackedApolane150.974.Haken and Vernon, 1986Chromosorb G AW DCMS; Column length: 3.7 m
PackedSE-30180.964.Oszczapowicz, Osek, et al., 1985N2, Chromosorb A AW; Column length: 3. m
PackedSE-30180.964.Oszczapowicz, Osek, et al., 1984N2, Chromosorb W AW; Column length: 3. m
PackedSE-30150.945.Tiess, 1984Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
PackedApolane70.925.8Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
PackedApiezon L100.965.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedApiezon L130.982.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

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

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Column type Active phase I Reference Comment
PackedApiezon M979.6Jalali-Heravi and Garkani-Nejad, 1993Chromosorb W; Column length: 2. m; Program: not specified

Kovats' RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedCarbowax 20M150.1351.Haken and Vernon, 1986Chromosorb G AW DCMS; Column length: 3.7 m; Column diameter: 6.4 mm
PackedCarbowax 20M75.1338.Goebel, 1982N2, Kieselgur (60-100 mesh); Column length: 2. m

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

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Column type Active phase I Reference Comment
CapillarySPB-5941.Engel and Ratel, 200760. m/0.32 mm/1. μm, 40. C @ 2. min, 3. K/min, 230. C @ 10. min
CapillaryDB-1903.9Sun and Stremple, 200330. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillaryCP Sil 8 CB926.Chevance and Farmer, 199960. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryOV-1909.5Gautzsch and Zinn, 19968. K/min; Tstart: 35. C; Tend: 300. C
CapillaryDB-5919.67Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C
CapillaryDB-5921.35Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C
CapillaryDB-5926.64Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C
CapillaryDB-1927.Gerbino and Castello, 199530. m/0.235 mm/0.25 μm, N2, 100. C @ 0. min, 10. K/min
CapillaryDB-1927.Gerbino and Castello, 199530. m/0.235 mm/0.25 μm, N2, 100. C @ 0. min, 5. K/min
CapillaryDB-1918.Gerbino and Castello, 199530. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 10. K/min
CapillaryDB-1915.Gerbino and Castello, 199530. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 5. K/min
PackedSE-30930.Buchman, Cao, et al., 1984He, Chromosorb AW, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m

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

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Column type Active phase I Reference Comment
CapillaryCP-Wax 52CB1330.Chevance and Farmer, 199960. C @ 5. min, 4. K/min, 220. C @ 30. min; Column length: 50. m; Column diameter: 0.32 mm
CapillaryDB-Wax1381.03Gerbino and Castello, 199530. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 100. C
CapillaryDB-Wax1373.68Gerbino and Castello, 199530. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 100. C
CapillaryDB-Wax1358.59Gerbino and Castello, 199530. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 50. C
CapillaryDB-Wax1348.92Gerbino and Castello, 199530. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 50. C
PackedCarbowax 20M1391.Buchman, Cao, et al., 1984He, Supelcoport, 40. C @ 10. min, 10. K/min, 210. C @ 30. min; Column length: 3.05 m

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryBP-1921.Health Safety Executive, 200050. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101935.Ebrahimi and Hadjmohammadi, 2006Program: not specified
CapillaryMethyl Silicone982.N/AProgram: not specified
CapillarySPB-1936.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryCP Sil 2895.Fuhrer, Deissler, et al., 199755. m/0.25 mm/0.25 μm, N2; Program: 40C(3min) => 20C/min => 80C => 2C/min => 240C(45min)
CapillaryDB-5983.Sorimachi, Tanabe, et al., 1995He; Column length: 30. m; Program: not specified
CapillarySPB-1910.Vezzani, Moretti, et al., 1994Column length: 30. m; Column diameter: 0.32 mm; Program: not specified
CapillarySPB-1936.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
CapillarySPB-1945.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
PackedSE-30930.Buchman, Cao, et al., 1984He, Chromosorb AW; Column length: 3.05 m; Program: not specified
CapillaryOV-1945.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryCarbowax 400, Carbowax 20M, Carbowax 1540, Carbowax 4000, Superox 06, PEG 20M, etc.1338.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M1365.Ramsey and Flanagan, 1982Program: not specified

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

View large format table.

Column type Active phase I Reference Comment
CapillaryHP5-MS150.Vrana, Paschke, et al., 200530. m/0.25 mm/0.25 μm, Helium, 50. C @ 5. min, 5. K/min, 280. C @ 10. min

References

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

Holm, 1973
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Chernick, Skinner, et al., 1956
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Masi and Scott, 1975
Masi, J.F.; Scott, R.B., Some thermodynamic properties of bromobenzene from 0 to 1500K, J. Res., 1975, NBS 79A, 619-628. [all data]

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Fujisawa, Ohno, et al., 1986
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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]

Mohraz, Maier, et al., 1980
Mohraz, M.; Maier, J.P.; Heilbronner, E., He(I α) and He(Iα) photoelectron spectra of fluorinated chloro- and bromobenzenes, J. Electron Spectrosc. Relat. Phenom., 1980, 19, 429. [all data]

Lias and Ausloos, 1978
Lias, S.G.; Ausloos, P.J., eIonization energies of organic compounds by equilibrium measurements, J. Am. Chem. Soc., 1978, 100, 6027. [all data]

Behan, Johnstone, et al., 1976
Behan, J.M.; Johnstone, R.A.W.; Bentley, T.W., An evaluation of empirical methods for calculating the ionization potentials of substituted benzenes, Org. Mass Spectrom., 1976, 11, 207. [all data]

Baldwin, Loudon, et al., 1976
Baldwin, M.A.; Loudon, A.G.; Maccoll, A.; Webb, K.S., The nature and fragmentation pathways of the molecular ions of some arylureas, arylthioureas, acetanilides, thioacetanilides and related compounds, Org. Mass Spectrom., 1976, 11, 1181. [all data]

Baer, Tsai, et al., 1976
Baer, T.; Tsai, B.P.; Smith, D.; Murray, P.T., Absolute unimolecular decay rates of energy selected metastable halobenzene ions, J. Chem. Phys., 1976, 64, 2460. [all data]

Sergeev, Akopyan, et al., 1970
Sergeev, Yu.L.; Akopyan, M.E.; Vilesov, F.I.; Kleimenov, V.I., Photoionization processes in phenyl halides, Opt. i Spektroskopiya, 1970, 29, 119, In original 63. [all data]

Johnstone, Mellon, et al., 1970
Johnstone, R.A.W.; Mellon, F.A.; Ward, S.D., Online acquisition of ionization efficiency data, Intern. J. Mass Spectrom. Ion Phys., 1970, 5, 241. [all data]

Momigny, Goffart, et al., 1968
Momigny, J.; Goffart, C.; D'Or, L., Photoionization studies by total ionization measurements. I. Benzene and its monohalogeno derivatives, Intern. J. Mass Spectrom. Ion Phys., 1968, 1, 53. [all data]

Watanabe, 1957
Watanabe, K., Ionization potentials of some molecules, J. Chem. Phys., 1957, 26, 542. [all data]

Klasinc, Kovac, et al., 1983
Klasinc, L.; Kovac, B.; Gusten, H., Photoelectron spectra of acenes. Electronic structure and substituent effects, Pure Appl. Chem., 1983, 55, 289. [all data]

Potts, Lyus, et al., 1980
Potts, A.W.; Lyus, M.L.; Lee, E.P.F.; Fattahallah, G.H., High resolution ultraviolet photoelectron spectra of C6H5X and p-C6H4X2 where X = Cl, Br or I, J. Chem. Soc. Faraday Trans. 2, 1980, 76, 556. [all data]

Sell and Kupperman, 1978
Sell, J.A.; Kupperman, A., Angular distributions in the photoelectron spectra of benzene and its monohalogenated derivatives, Chem. Phys., 1978, 33, 367. [all data]

Cvitas and Klasinc, 1977
Cvitas, T.; Klasinc, L., Photoelectron spectra of bromobenzenes, Croat. Chem. Acta., 1977, 50, 291. [all data]

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

Momigny, 1959
Momigny, J., Determination et discussion des potentials d'apparition d'ions fragmentaires dans le benzene et ses derives monohalogenes, Bull. Soc. Roy. Sci. Liege, 1959, 28, 251. [all data]

Malinovich, Arakawa, et al., 1985
Malinovich, Y.; Arakawa, R.; Haase, G.; Lifshitz, C., Time-dependent mass spectra and breakdown graphs. VI. Slow unimolecular dissociation of bromobenzene ions at near threshold energies, J. Phys. Chem., 1985, 89, 2253. [all data]

Dunbar and Honovich, 1984
Dunbar, R.C.; Honovich, J.P., Threshold ion photodissociation. Bromobenzene and iodobenzene ions, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 25. [all data]

Burgers and Holmes, 1984
Burgers, P.C.; Holmes, J.L., Fragmentation rate constants and appearance energies for reactions having a large kinetic shift and the energy partitioning in their metastable decomposition, Int. J. Mass Spectrom. Ion Processes, 1984, 58, 15. [all data]

Burgers and Holmes, 1982
Burgers, P.C.; Holmes, J.L., Metastable ion studies. XIII. The measurement of appearance energies of metastable peaks, Org. Mass Spectrom., 1982, 17, 123. [all data]

Rosenstock, Stockbauer, et al., 1980
Rosenstock, H.M.; Stockbauer, R.; Parr, A.C., Photoelectron-photoion coincidence study of the bromobenzene ion, J. Chem. Phys., 1980, 73, 773. [all data]

Johnstone and Mellon, 1972
Johnstone, R.A.W.; Mellon, F.A., Electron-impact ionization and appearance potentials, J. Chem. Soc. Faraday Trans. 2, 1972, 68, 1209. [all data]

Howe and Williams, 1969
Howe, I.; Williams, D.H., Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes, J. Am. Chem. Soc., 1969, 91, 7137. [all data]

McClure, Blake, et al., 1954
McClure, D.S.; Blake, N.W.; Hanst, P.L., Singlet-triplet absorption bands in some halogen substituted aromatic compounds, J. Chem. Phys., 1954, 22, 2, 255-258. [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]

Gerbino, Garbarino, et al., 1996
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]

Righezza, Hassani, et al., 1996
Righezza, M.; Hassani, A.; Meklati, B.Y.; Chrétien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 1996, 723, 1, 77-91, https://doi.org/10.1016/0021-9673(95)00816-0 . [all data]

Hassani and Meklati, 1992
Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 1992, 33, 5/6, 267-271, https://doi.org/10.1007/BF02276193 . [all data]

Reddy, Dutoit, et al., 1992
Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 1992, 609, 1-2, 229-259, https://doi.org/10.1016/0021-9673(92)80167-S . [all data]

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]

Evans and Haken, 1987
Evans, M.B.; Haken, J.K., Dispersion and selectivity indices of the halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 1987, 389, 240-244, https://doi.org/10.1016/S0021-9673(01)94428-0 . [all data]

Haken and Vernon, 1986
Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 1986, 361, 57-61, https://doi.org/10.1016/S0021-9673(01)86893-X . [all data]

Oszczapowicz, Osek, et al., 1985
Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 1985, 330, 79-85, https://doi.org/10.1016/S0021-9673(01)81964-6 . [all data]

Oszczapowicz, Osek, et al., 1984
Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 1984, 315, 95-100, https://doi.org/10.1016/S0021-9673(01)90727-7 . [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]

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]

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]

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]

Jalali-Heravi and Garkani-Nejad, 1993
Jalali-Heravi, M.; Garkani-Nejad, Z., Prediction of gas chromatographic retention indices of some benzene derivatives, J. Chromatogr., 1993, 648, 2, 389-393, https://doi.org/10.1016/0021-9673(93)80421-4 . [all data]

Goebel, 1982
Goebel, K.-J., Gaschromatographische Identifizierung Niedrig Siedender Substanzen Mittels Retentionsindices und Rechnerhilfe, J. Chromatogr., 1982, 235, 1, 119-127, https://doi.org/10.1016/S0021-9673(00)95793-5 . [all data]

Engel and Ratel, 2007
Engel, E.; Ratel, J., Correction of the data generated by mass spectrometry analyses of biological tissues: Application to food authentication, J. Chromatogr. A, 2007, 1154, 1-2, 331-341, https://doi.org/10.1016/j.chroma.2007.02.012 . [all data]

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]

Chevance and Farmer, 1999
Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 1999, 47, 12, 5151-5160, https://doi.org/10.1021/jf990515d . [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]

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]

Buchman, Cao, et al., 1984
Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 1984, 312, 75-90, https://doi.org/10.1016/S0021-9673(01)92765-7 . [all data]

Health Safety Executive, 2000
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Ebrahimi and Hadjmohammadi, 2006
Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., 2006, 25, 10, 836-845, https://doi.org/10.1002/qsar.200530145 . [all data]

Flanagan, Streete, et al., 1997
Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56, retrieved from http://www.odccp.org/pdf/technicalseries1997-01-011.pdf. [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]

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Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S., Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis, Niigata-ken Eisei Kogai Kenkyusho Nenpo, 1995, 11, 75-79. [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]

Strete, Ruprah, et al., 1992
Strete, P.J.; Ruprah, M.; Ramsey, J.D.; Flanagan, R.J., Detection and identification of volatile substances by headspace capillary gas chromatography to aid the diagnosis of acute poisoning, Analyst, 1992, 117, 7, 1111-1127, https://doi.org/10.1039/an9921701111 . [all data]

Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5 . [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]


Notes

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, NIST Free Links, References