Benzene, chloro-

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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
Δfgas54.42kJ/molCcrPlatonov and Simulin, 1985 

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
Δfliquid11.5 ± 1.0kJ/molCcrKolesov, Tomareva, et al., 1967Reanalyzed by Cox and Pilcher, 1970, Original value = 11.8 kJ/mol; ALS
Δfliquid10.7 ± 0.79kJ/molCcbHubbard, Knowlton, et al., 1954ALS
Quantity Value Units Method Reference Comment
Δcliquid-3112.7 ± 0.9kJ/molCcrPlatonov and Simulin, 1985ALS
Δcliquid-3110.7 ± 1.0kJ/molCcrKolesov, Tomareva, et al., 1967ALS
Δcliquid-3108.9 ± 0.79kJ/molCcbHubbard, Knowlton, et al., 1954ALS
Δcliquid-3111.6 ± 8.4kJ/molCcbSmith, Bjellerup, et al., 1953Reanalyzed by Cox and Pilcher, 1970, Original value = -3107.2 kJ/mol; ALS
Quantity Value Units Method Reference Comment
liquid197.5J/mol*KN/AStull, 1937Extrapolation below 91 K, 44.02 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (J/mol*K) Temperature (K) Reference Comment
152.1298.15Shehatta, 1993DH
153.78298.15Perez-Casas, Aicart, et al., 1988DH
150.6303.15Reddy, 1986T = 303.15, 313.15 K.; DH
150.787298.15Fortier and Benson, 1977DH
147.7298.Deshpande and Bhatagadde, 1971T = 298 to 318 K.; DH
157.3305.6Phillip, 1939DH
150.08298.1Stull, 1937T = 90 to 320 K.; DH
145.6293.2Williams and Daniels, 1925T = 20 to 80°C.; DH
141.0298.von Reis, 1881T = 294 to 425 K.; DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
106.3216.8Andrews and Haworth, 1928T = 101 to 217 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:
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
Tboil404.9 ± 0.6KAVGN/AAverage of 53 out of 55 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus228.0 ± 0.4KAVGN/AAverage of 19 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple227.9KN/AStull, 1937, 2Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Tc632.35KN/AYoung, 1910Uncertainty assigned by TRC = 0.3 K; disappearance of meniscus; TRC
Tc632.65KN/ALivingston, Morgan, et al., 1908Uncertainty assigned by TRC = 6. K; calculation based on extrap. of density and surface tension; TRC
Tc635.35KN/AAltschul, 1893Uncertainty assigned by TRC = 2. K; disappearance of meniscus; TRC
Quantity Value Units Method Reference Comment
Pc45.191barN/AYoung, 1910Uncertainty assigned by TRC = 0.3039 bar; TRC
Quantity Value Units Method Reference Comment
ρc3.24mol/lN/AYoung, 1910Uncertainty assigned by TRC = 0.04 mol/l; law of rectilinear diam.; TRC
Quantity Value Units Method Reference Comment
Δvap41. ± 4.kJ/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
35.19404.9N/AMajer and Svoboda, 1985 
48.1258. - 313.GCLiu and Dickhut, 1994AC
35.4420.AStephenson and Malanowski, 1987Based on data from 405. - 597. K.; AC
38.8348.AStephenson and Malanowski, 1987Based on data from 333. - 405. K. See also Brown, 1952 and Boublik, Fried, et al., 1984.; AC
37.3278.MEZibberman-Granovskaya, 1940Based on data from 253. - 303. 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 Comment
335.19 - 404.884.110831435.675-55.124Brown, 1952, 2Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
9.55227.9Domalski and Hearing, 1996AC
9.556227.89Stull, 1937DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
41.93227.89Stull, 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

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

By formula: Cl- + C6H5Cl = (Cl- • C6H5Cl)

Quantity Value Units Method Reference Comment
Δr50.21 ± 0.42kJ/molTDAsSieck, 1985gas phase; B,M
Δr56.9 ± 4.2kJ/molIMRELarson and McMahon, 1984gas phase; B,B,M
Δr52.7kJ/molPHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr84.J/mol*KN/APaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Δr69.0J/mol*KPHPMSSieck, 1985gas phase; M
Δr93.7J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity Value Units Method Reference Comment
Δr29.7 ± 0.84kJ/molTDAsSieck, 1985gas phase; B
Δr29. ± 4.2kJ/molIMRELarson and McMahon, 1984gas phase; B,B,M
Δr27.2kJ/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
28.300.PHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
27.300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

C6H4Cl- + Hydrogen cation = Benzene, chloro-

By formula: C6H4Cl- + H+ = C6H5Cl

Quantity Value Units Method Reference Comment
Δr1636. ± 7.9kJ/molBranWenthold and Squires, 1995gas phase; B
Δr1633. ± 8.8kJ/molG+TSWenthold and Squires, 1994gas phase; between furan, pyridine; B
Δr1633. ± 8.8kJ/molG+TSWenthold, Paulino, et al., 1991gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B
Quantity Value Units Method Reference Comment
Δr1602. ± 8.4kJ/molH-TSWenthold and Squires, 1995gas phase; B
Δr1598. ± 8.4kJ/molIMRBWenthold and Squires, 1994gas phase; between furan, pyridine; B
Δr1598. ± 8.4kJ/molIMRBWenthold, Paulino, et al., 1991gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B

C6H4Cl- + Hydrogen cation = Benzene, chloro-

By formula: C6H4Cl- + H+ = C6H5Cl

Quantity Value Units Method Reference Comment
Δr1650. ± 5.4kJ/molBranWenthold and Squires, 1995gas phase; B
Δr1631. ± 8.8kJ/molG+TSWenthold and Squires, 1994gas phase; between furan, pyridine; B
Δr1631. ± 8.8kJ/molG+TSWenthold, Paulino, et al., 1991gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B
Quantity Value Units Method Reference Comment
Δr1618. ± 5.9kJ/molH-TSWenthold and Squires, 1995gas phase; B
Δr1598. ± 8.4kJ/molIMRBWenthold and Squires, 1994gas phase; between furan, pyridine; B
Δr1598. ± 8.4kJ/molIMRBWenthold, Paulino, et al., 1991gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B

C6H4Cl- + Hydrogen cation = Benzene, chloro-

By formula: C6H4Cl- + H+ = C6H5Cl

Quantity Value Units Method Reference Comment
Δr1618. ± 8.8kJ/molG+TSAndrade and Riveros, 1996gas phase; B
Δr1624. ± 8.4kJ/molBranWenthold and Squires, 1995gas phase; B
Δr1622. ± 13.kJ/molG+TSWenthold, Paulino, et al., 1991gas phase; Between PhF, furan; B
Quantity Value Units Method Reference Comment
Δr1584. ± 8.4kJ/molIMREAndrade and Riveros, 1996gas phase; B
Δr1590. ± 8.8kJ/molH-TSWenthold and Squires, 1995gas phase; B
Δr1588. ± 13.kJ/molIMRBWenthold, Paulino, et al., 1991gas phase; Between PhF, furan; B
Δr1586. ± 21.kJ/molIMRBBartmess and McIver Jr., 1979gas phase; Between H2O, MeOH; B

Bromine anion + Benzene, chloro- = (Bromine anion • Benzene, chloro-)

By formula: Br- + C6H5Cl = (Br- • C6H5Cl)

Quantity Value Units Method Reference Comment
Δr46.4 ± 7.5kJ/molIMREPaul and Kebarle, 1991gas phase; ΔGaff measured at 303 K, corrected to 423 K, ΔSaff taken as that of PhNO2..Br-; B,M
Quantity Value Units Method Reference Comment
Δr84.J/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr11. ± 4.2kJ/molIMREPaul and Kebarle, 1991gas phase; ΔGaff measured at 303 K, corrected to 423 K, ΔSaff taken as that of PhNO2..Br-; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
11.423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

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

By formula: C6H7N+ + C6H5Cl = (C6H7N+ • C6H5Cl)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr49.0kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

C9H12+ + Benzene, chloro- = (C9H12+ • Benzene, chloro-)

By formula: C9H12+ + C6H5Cl = (C9H12+ • C6H5Cl)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr47.7kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KN/AMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
12.300.PHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

Nitric oxide anion + Benzene, chloro- = (Nitric oxide anion • Benzene, chloro-)

By formula: NO- + C6H5Cl = (NO- • C6H5Cl)

Quantity Value Units Method Reference Comment
Δr161.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

Benzene, chloro- + 1-Chloro-2,4-diisopropylbenzene = Benzene, 1-chloro-2-(1-methylethyl)- + Benzene, 1-chloro-4-(1-methylethyl)-

By formula: C6H5Cl + C12H17Cl = C9H11Cl + C9H11Cl

Quantity Value Units Method Reference Comment
Δr-0.84 ± 0.42kJ/molEqkNesterova, Rozhnov, et al., 1985liquid phase; ALS

Benzene, chloro- + 2,4-Di-t-butyl chlorobenzene = 1-Chloro-4-(1,1-dimethylethyl)benzene + Benzene, 1-tert-butyl-2-chloro-

By formula: C6H5Cl + C14H21Cl = C10H13Cl + C10H13Cl

Quantity Value Units Method Reference Comment
Δr-0.25 ± 0.71kJ/molEqkKovzel, Nesterova, et al., 1981liquid phase; ALS

Benzene, 1-chloro-2-(1-methylethyl)- + Benzene = Benzene, chloro- + Benzene, (1-methylethyl)-

By formula: C9H11Cl + C6H6 = C6H5Cl + C9H12

Quantity Value Units Method Reference Comment
Δr-0.59 ± 0.42kJ/molEqkNesterova, Rozhnov, et al., 1985liquid phase; ALS

Benzene, chloro- + Benzene, 1-chloro-3,5-bis(1,1-dimethylethyl)- = 2m-Tert-butyl chlorobenzene

By formula: C6H5Cl + C14H21Cl = 2C10H13Cl

Quantity Value Units Method Reference Comment
Δr0. ± 0.1kJ/molEqkKovzel, Nesterova, et al., 1981liquid phase; ALS

Benzene + Chlorine = Benzene, chloro- + Hydrogen chloride

By formula: C6H6 + Cl2 = C6H5Cl + HCl

Quantity Value Units Method Reference Comment
Δr-134.kJ/molCmKirkbride, 1956liquid phase; 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
0.273800.LN/A 
0.26 MN/A 
0.321900.XN/A 
0.22 QN/A missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.244700.XN/A 
0.262700.XN/A 
0.252100.XN/A 
0.303500.XLeighton and Calo, 1981 
0.29 LN/A 
0.32 MN/A 
0.294200.XN/A 
0.27 MMackay, Shiu, et al., 1979 
0.27 TMackay, Shiu, et al., 1979 
0.22 VN/A 
0.294600.MN/A 

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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 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
LL - Sharon G. Lias and Joel F. Liebman

View reactions leading to C6H5Cl+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.07 ± 0.02eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)753.1kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity724.6kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.08PEFujisawa, Ohno, et al., 1986LBLHLM
8.8PEKlasinc, Kovac, et al., 1983LBLHLM
9.07 ± 0.03PERuscic, Klasinc, et al., 1981LLK
9.10PEKimura, Katsumata, et al., 1981LLK
9.10 ± 0.02PEMohraz, Maier, et al., 1980LLK
9.10 ± 0.02PEMaier and Marthaler, 1978LLK
9.059 ± 0.008EQLias and Ausloos, 1978LLK
9.09PEBehan, Johnstone, et al., 1976LLK
9.55EIBaldwin, Loudon, et al., 1976LLK
9.07 ± 0.02PIPECOBaer, Tsai, et al., 1976LLK
9.1 ± 0.1EIGilbert, Leach, et al., 1973LLK
8.99EICooks, Bertrand, et al., 1973LLK
9.08 ± 0.01PISergeev, Akopyan, et al., 1970RDSH
9.035PIMomigny, Goffart, et al., 1968RDSH
9.05SQuemerais, Morlais, et al., 1967RDSH
9.07PIBralsford, Harris, et al., 1960RDSH
9.07 ± 0.02PIWatanabe, 1957RDSH
9.07PEKlasinc, Kovac, et al., 1983Vertical value; LBLHLM
9.067PEPotts, Lyus, et al., 1980Vertical value; LLK
9.08PESell and Kupperman, 1978Vertical value; LLK
9.07PEKlasinc, Novak, et al., 1978Vertical value; LLK
9.09PEStreets and Ceasar, 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C4H4+17.6 ± 0.1?EIMomigny, 1959RDSH
C6H4+14.9 ± 0.2HClEIMomigny, 1959RDSH
C6H5+11.81ClDERRipoche, Dimicoli, et al., 1991LL
C6H5+12.88 ± 0.05ClEIBurgers and Holmes, 1984LBLHLM
C6H5+13.1 ± 0.1ClEIBurgers and Holmes, 1984LBLHLM
C6H5+12.25 ± 0.04ClPIPECORosenstock, Stockbauer, et al., 1980LLK
C6H5+12.47 ± 0.06ClPIRosenstock, Stockbauer, et al., 1979LLK
C6H5+13.06ClPIPECOBaer, Tsai, et al., 1976LLK
C6H5+12.81ClEIJohnstone and Mellon, 1972LLK
C6H5+12.55 ± 0.07ClPISergeev, Akopyan, et al., 1970RDSH
C6H5+13.2 ± 0.1ClEIMajer and Patrick, 1962RDSH

De-protonation reactions

C6H4Cl- + Hydrogen cation = Benzene, chloro-

By formula: C6H4Cl- + H+ = C6H5Cl

Quantity Value Units Method Reference Comment
Δr1636. ± 7.9kJ/molBranWenthold and Squires, 1995gas phase; B
Δr1633. ± 8.8kJ/molG+TSWenthold and Squires, 1994gas phase; between furan, pyridine; B
Δr1633. ± 8.8kJ/molG+TSWenthold, Paulino, et al., 1991gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B
Quantity Value Units Method Reference Comment
Δr1602. ± 8.4kJ/molH-TSWenthold and Squires, 1995gas phase; B
Δr1598. ± 8.4kJ/molIMRBWenthold and Squires, 1994gas phase; between furan, pyridine; B
Δr1598. ± 8.4kJ/molIMRBWenthold, Paulino, et al., 1991gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B

C6H4Cl- + Hydrogen cation = Benzene, chloro-

By formula: C6H4Cl- + H+ = C6H5Cl

Quantity Value Units Method Reference Comment
Δr1650. ± 5.4kJ/molBranWenthold and Squires, 1995gas phase; B
Δr1631. ± 8.8kJ/molG+TSWenthold and Squires, 1994gas phase; between furan, pyridine; B
Δr1631. ± 8.8kJ/molG+TSWenthold, Paulino, et al., 1991gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B
Quantity Value Units Method Reference Comment
Δr1618. ± 5.9kJ/molH-TSWenthold and Squires, 1995gas phase; B
Δr1598. ± 8.4kJ/molIMRBWenthold and Squires, 1994gas phase; between furan, pyridine; B
Δr1598. ± 8.4kJ/molIMRBWenthold, Paulino, et al., 1991gas phase; Between H2O, furan. Wenthold and Squires, 1994 indicates isomerization occuring.; B

C6H4Cl- + Hydrogen cation = Benzene, chloro-

By formula: C6H4Cl- + H+ = C6H5Cl

Quantity Value Units Method Reference Comment
Δr1618. ± 8.8kJ/molG+TSAndrade and Riveros, 1996gas phase; B
Δr1624. ± 8.4kJ/molBranWenthold and Squires, 1995gas phase; B
Δr1622. ± 13.kJ/molG+TSWenthold, Paulino, et al., 1991gas phase; Between PhF, furan; B
Quantity Value Units Method Reference Comment
Δr1584. ± 8.4kJ/molIMREAndrade and Riveros, 1996gas phase; B
Δr1590. ± 8.8kJ/molH-TSWenthold and Squires, 1995gas phase; B
Δr1588. ± 13.kJ/molIMRBWenthold, Paulino, et al., 1991gas phase; Between PhF, furan; B
Δr1586. ± 21.kJ/molIMRBBartmess and McIver Jr., 1979gas phase; Between H2O, MeOH; B

Ion clustering data

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, 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 as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias

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

Bromine anion + Benzene, chloro- = (Bromine anion • Benzene, chloro-)

By formula: Br- + C6H5Cl = (Br- • C6H5Cl)

Quantity Value Units Method Reference Comment
Δr46.4 ± 7.5kJ/molIMREPaul and Kebarle, 1991gas phase; ΔGaff measured at 303 K, corrected to 423 K, ΔSaff taken as that of PhNO2..Br-; B,M
Quantity Value Units Method Reference Comment
Δr84.J/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr11. ± 4.2kJ/molIMREPaul and Kebarle, 1991gas phase; ΔGaff measured at 303 K, corrected to 423 K, ΔSaff taken as that of PhNO2..Br-; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
11.423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

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

By formula: C6H7N+ + C6H5Cl = (C6H7N+ • C6H5Cl)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr49.0kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

C9H12+ + Benzene, chloro- = (C9H12+ • Benzene, chloro-)

By formula: C9H12+ + C6H5Cl = (C9H12+ • C6H5Cl)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr47.7kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KN/AMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
12.300.PHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; Entropy change calculated or estimated; M

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

By formula: Cl- + C6H5Cl = (Cl- • C6H5Cl)

Quantity Value Units Method Reference Comment
Δr50.21 ± 0.42kJ/molTDAsSieck, 1985gas phase; B,M
Δr56.9 ± 4.2kJ/molIMRELarson and McMahon, 1984gas phase; B,B,M
Δr52.7kJ/molPHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr84.J/mol*KN/APaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Δr69.0J/mol*KPHPMSSieck, 1985gas phase; M
Δr93.7J/mol*KN/ALarson and McMahon, 1984gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Quantity Value Units Method Reference Comment
Δr29.7 ± 0.84kJ/molTDAsSieck, 1985gas phase; B
Δr29. ± 4.2kJ/molIMRELarson and McMahon, 1984gas phase; B,B,M
Δr27.2kJ/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
28.300.PHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
27.300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

Nitric oxide anion + Benzene, chloro- = (Nitric oxide anion • Benzene, chloro-)

By formula: NO- + C6H5Cl = (NO- • C6H5Cl)

Quantity Value Units Method Reference Comment
Δr161.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

IR Spectrum

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

Data compiled by: Coblentz Society, Inc.

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


Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible spectrum, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
NIST MS number 1680

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UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, 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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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. 78
Instrument n.i.g.
Melting point -45.2
Boiling point 131.7

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, 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
CapillarySE-30160.859.3Santiuste, Harangi, et al., 2003 
CapillaryHP-5120.859.0Santiuste, Harangi, et al., 2003 
CapillaryHP-5120.853.8Santiuste J.M. and Takacs J.M., 200360. m/0.25 mm/0.25 μm, N2
CapillaryHP-5140.877.5Santiuste J.M. and Takacs J.M., 200360. m/0.25 mm/0.25 μm, N2
PackedC78, Branched paraffin130.865.0Dallos, Sisak, et al., 2000He; Column length: 3.3 m
CapillaryHP-10160.830.32Garay, 200050. m/0.2 mm/0.2 μm, H2
CapillarySPB-1140.834.Vezzani, Bertocchi, et al., 199830. m/0.32 mm/0.25 μm
CapillaryDB-5110.866.47Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2
CapillaryDB-570.850.16Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2
CapillaryDB-590.857.29Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2
PackedOV-101100.842.Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-101110.850.Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-10180.836.Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-10190.838.8Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
CapillaryOV-150.827.Villalobos, 199530. m/0.32 mm/0.96 μm
CapillarySE-300.815.Spieksma, Luijk, et al., 1994 
PackedOV-101120.850.3Hassani and Meklati, 1992N2, Chromosorb G HP; Column length: 5. m
PackedC78, Branched paraffin130.864.5Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedApolane130.866.Dutoit, 1991Column length: 3.7 m
CapillarySE-30160.832.Evans and Haken, 1989Column length: 25. m; Column diameter: 0.32 mm
CapillarySE-30160.840.Tarjan, Nyiredy, et al., 1989 
PackedApolane150.880.Evans and Haken, 1987He, Chromosorb G AW DCMS; Column length: 3.7 m
PackedApolane150.880.Haken and Vernon, 1986Chromosorb G AW DCMS; Column length: 3.7 m
PackedSE-30180.875.Oszczapowicz, Osek, et al., 1985N2, Chromosorb A AW; Column length: 3. m
PackedSE-30180.875.Oszczapowicz, Osek, et al., 1984N2, Chromosorb W AW; Column length: 3. m
PackedSE-30150.860.Tiess, 1984Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
CapillaryOV-330.849.6Chien, Furio, et al., 1983 
CapillaryOV-340.852.0Chien, Furio, et al., 1983 
CapillaryOV-350.854.6Chien, Furio, et al., 1983 
CapillaryOV-360.857.4Chien, Furio, et al., 1983 
CapillaryOV-370.860.3Chien, Furio, et al., 1983 
CapillaryOV-380.863.3Chien, Furio, et al., 1983 
CapillarySE-30120.832.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
CapillarySE-30140.836.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
CapillarySE-30160.840.Haken and Korhonene, 1983N2; Column length: 25. m; Column diameter: 0.22 mm
PackedSE-30100.844.Winskowski, 1983Gaschrom Q; Column length: 2. m
PackedApiezon L70.852.Jaworski, 1982Column length: 1.8 m
PackedSqualane100.869.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedSqualane100.870.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedSqualane100.870.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedApolane70.838.4Riedo, Fritz, et al., 1976He, Chromosorb; Column length: 2.4 m
CapillarySqualane60.814.Ryba, 1976Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane60.818.Ryba, 1976Column length: 50. m; Column diameter: 0.25 mm
PackedApiezon L100.871.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedSqualane100.826.3Evans and Smith, 1967H2/N2=3/1, Celite; Column length: 2. m
PackedSqualane100.830.Adlard, Evans, et al., 1965Ar, Celite; Column length: 1.2 m
PackedSqualane65.817.Adlard, Evans, et al., 1965Ar, Celite; Column length: 1.2 m
PackedSqualane78.821.Adlard, Evans, et al., 1965Ar, Celite; Column length: 1.2 m
PackedSqualane100.827.Adlard, Evans, et al., 1965Ar, Celite; Column length: 1.5 m
PackedSqualane65.814.Adlard, Evans, et al., 1965Ar, Celite; Column length: 1.5 m
PackedSqualane78.820.Adlard, Evans, et al., 1965Ar, Celite; Column length: 1.5 m
PackedSqualane100.826.Adlard, Evans, et al., 1965Mixture, Celite; Column length: 1.5 m
PackedSqualane65.815.Adlard, Evans, et al., 1965Mixture, Celite; Column length: 1.5 m
PackedSqualane78.819.Adlard, Evans, et al., 1965Mixture, Celite; Column length: 1.5 m
PackedSqualane100.833.Adlard, Evans, et al., 1965He, Celite; Column length: 0.9 m
PackedSqualane65.822.Adlard, Evans, et al., 1965He, Celite; Column length: 0.9 m
PackedSqualane78.826.Adlard, Evans, et al., 1965He, Celite; Column length: 0.9 m
PackedSqualane100.855.Adlard, Evans, et al., 1965N2, Celite; Column length: 0.9 m
PackedSqualane65.843.Adlard, Evans, et al., 1965N2, Celite; Column length: 0.9 m
PackedSqualane78.849.Adlard, Evans, et al., 1965N2, Celite; Column length: 0.9 m
PackedSqualane100.827.Adlard, Evans, et al., 1965He, Celite; Column length: 1. m
PackedSqualane65.815.Adlard, Evans, et al., 1965He, Celite; Column length: 1. m
PackedSqualane78.819.Adlard, Evans, et al., 1965He, Celite; Column length: 1. m
PackedSqualane100.834.Adlard, Evans, et al., 1965N2, Sterchamol; Column length: 4. m
PackedSqualane65.819.Adlard, Evans, et al., 1965N2, Sterchamol; Column length: 4. m
PackedSqualane78.825.Adlard, Evans, et al., 1965N2, Sterchamol; Column length: 4. m
PackedSqualane100.822.Adlard, Evans, et al., 1965H2, Celite; Column length: 0.9 m
PackedSqualane65.811.Adlard, Evans, et al., 1965H2, Celite; Column length: 0.9 m
PackedSqualane78.815.Adlard, Evans, et al., 1965H2, Celite; Column length: 0.9 m
PackedSqualane100.830.Adlard, Evans, et al., 1965 
PackedSqualane65.817.Adlard, Evans, et al., 1965 
PackedSqualane78.822.Adlard, Evans, et al., 1965 
PackedApiezon L130.885.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

Kovats' RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCBP-1833.Shimadzu, 200325. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
PackedApiezon M877.9Jalali-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
CapillaryZB-Wax120.1257.1Pérez-Parajón, Santiuste, et al., 200460. m/0.25 mm/0.25 μm
CapillaryZB-Wax140.1279.1Pérez-Parajón, Santiuste, et al., 200460. m/0.25 mm/0.25 μm
CapillaryCarbowax 20M50.1224.Villalobos, 199530. m/0.32 mm/0.54 μm, He
CapillaryCarbowax 20M160.1257.Evans and Haken, 1989Column length: 22. m; Column diameter: 0.3 mm
PackedCarbowax 20M150.1231.Haken and Vernon, 1986Chromosorb G AW DCMS; Column length: 3.7 m; Column diameter: 6.4 mm
CapillaryCarbowax 20M140.1257.Haken and Korhonene, 1983N2; Column length: 22. m; Column diameter: 0.3 mm
CapillaryCarbowax 20M160.1270.Haken and Korhonene, 1983N2; Column length: 22. m; Column diameter: 0.3 mm
PackedCarbowax 20M200.1270.Vernon and Suratman, 1983He, Silanized white support; Column length: 2. m
PackedCarbowax 20M75.1219.Goebel, 1982N2, Kieselgur (60-100 mesh); Column length: 2. m

Kovats' RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryCBP-201213.Shimadzu, 200325. m/0.2 mm/0.25 μm, He, 50. C @ 5. min, 4. K/min; Tend: 200. C

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

View large format table.

Column type Active phase I Reference Comment
CapillaryPetrocol DH831.2Censullo, Jones, et al., 200350. m/0.25 mm/0.5 μm, He, 35. C @ 10. min, 3. K/min, 200. C @ 10. min
CapillaryDB-1821.2Sun and Stremple, 200330. m/0.25 mm/0.25 μm, He, 3. K/min; Tstart: 40. C; Tend: 325. C
CapillaryDB-5852.4Xu, van Stee, et al., 200330. m/0.25 mm/1. μm, He, 2.5 K/min; Tstart: 50. C; Tend: 200. C
CapillaryOV-1826.5Gautzsch and Zinn, 19968. K/min; Tstart: 35. C; Tend: 300. C
CapillaryDB-5836.42Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C
CapillaryDB-5837.68Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C
CapillaryDB-5840.15Gerbino, Garbarino, et al., 199630. m/0.53 mm/1.5 μm, N2, 2. K/min; Tstart: 50. C
CapillaryDB-1825.3Helmig, Pollock, et al., 199630. m/0.25 mm/1. μm, 6. K/min; Tstart: -50. C; Tend: 180. C
CapillaryDB-1833.Gerbino and Castello, 199530. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 10. K/min
CapillaryDB-1830.Gerbino and Castello, 199530. m/0.235 mm/0.25 μm, N2, 50. C @ 0. min, 5. K/min
CapillaryPetrocol DH825.White, Hackett, et al., 1992100. m/0.25 mm/0.5 μm, He, 1. K/min; Tstart: 30. C; Tend: 220. C
CapillarySE-54852.Weber, 198625. m/0.31 mm/0.17 μm, H2, 2. K/min; Tstart: 35. C
PackedSE-30839.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, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
PackedSE-30839.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

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1243.90Gerbino and Castello, 199530. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 100. C
CapillaryDB-Wax1240.38Gerbino and Castello, 199530. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 100. C
CapillaryDB-Wax1226.05Gerbino and Castello, 199530. m/0.235 mm/0.5 μm, N2, 10. K/min; Tstart: 50. C
CapillaryDB-Wax1220.51Gerbino and Castello, 199530. m/0.235 mm/0.5 μm, N2, 5. K/min; Tstart: 50. C
PackedCarbowax 20M1241.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, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryPolydimethyl siloxane105.844.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane75.834.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane90.839.Tello, Lebron-Aguilar, et al., 2009 
CapillaryMethyl Silicone100.842.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.849.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone140.856.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone80.835.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryDB-160.828.Shimadzu, 2003, 260. m/0.32 mm/1. μm, He
CapillaryE-301100.850.Bermejo, Moinelo, et al., 1980N2; Column length: 50. m; Column diameter: 0.25 mm
CapillarySqualane100.833.Bermejo, Moinelo, et al., 1980N2; Column length: 50. m; Column diameter: 0.25 mm
PackedDC-400150.880.Anderson, 1968Helium, Gas-Pak (60-80 mesh); Column length: 3.0 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryUltra-ALLOY-5850.Tsuge, Ohtan, et al., 201130. m/0.25 mm/0.25 μm, 40. C @ 2. min, 20. K/min, 320. C @ 13. min
CapillaryHP-5844.Zenkevich, Moeder, et al., 200430. m/0.25 mm/0.25 μm, Helium, 50. C @ 3. min, 3. K/min, 280. C @ 20. min
CapillaryBP-1837.Health Safety Executive, 200050. m/0.22 mm/0.75 μm, He, 5. K/min; Tstart: 50. C; Tend: 200. C
CapillaryHP-5835.Jung, Wichmann, et al., 199925. m/0.20 mm/0.33 μm, 50. C @ 3. min, 5. K/min; Tend: 180. C
CapillarySE-54864.Huang, Liang, et al., 199636. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 35. C; Tend: 240. C
CapillaryOV-101841.Messadi and Ali-Mokhnache, 19932. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C
CapillaryOV-101842.Messadi and Ali-Mokhnache, 19932. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C
CapillaryOV-101846.Messadi and Ali-Mokhnache, 19932. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C
CapillaryOV-101850.Messadi and Ali-Mokhnache, 19932. K/min; Column length: 25. m; Column diameter: 0.20 mm; Tstart: 80. C
CapillaryOV-101834.Zenkevich and Tsibulskaya, 1989Helium, 75. C @ 0. min, 6. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm
CapillaryOV-101839.Zenkevich and Tsibulskaya, 1989Helium, 75. C @ 0. min, 6. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm

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

View large format table.

Column type Active phase I Reference Comment
CapillaryPolydimethyl siloxane with 5 % Ph groups850.Robinson, Adams, et al., 2012Program: not specified
CapillaryPolydimethyl siloxane with 5 % Ph groups852.Robinson, Adams, et al., 2012Program: not specified
CapillaryOV-101850.Ebrahimi and Hadjmohammadi, 2006Program: not specified
CapillaryPolydimethyl siloxanes839.Zenkevich, Eliseenkov, et al., 2006Program: not specified
CapillaryMethyl Silicone855.N/AProgram: not specified
CapillarySPB-1844.Flanagan, Streete, et al., 199760. m/0.53 mm/5. μm, He; Program: 40C(6min) => 5C/min => 80C => 10C/min => 200C
CapillaryPolydimethyl siloxanes839.Zenkevich and Chupalov, 1996Program: not specified
CapillaryDB-5880.Sorimachi, Tanabe, et al., 1995He; Column length: 30. m; Program: not specified
CapillaryDB-1824.Ciccioli, Cecinato, et al., 199460. m/0.32 mm/0.25 μm; Program: not specified
CapillarySPB-1829.Vezzani, Moretti, et al., 1994Column length: 30. m; Column diameter: 0.32 mm; Program: not specified
CapillarySPB-1844.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-1860.Strete, Ruprah, et al., 199260. m/0.53 mm/5.0 μm, Helium; Program: not specified
CapillaryCP Sil 8 CB852.Weller and Wolf, 198940. m/0.25 mm/0.25 μm, He; Program: 30 0C (1 min) 15 0C/min -> 45 0C 3 0C/min -> 120 0C
CapillaryOV-101836.Zenkevich and Malamakhov, 1987He; Column length: 50. m; Column diameter: 0.24 mm; Program: not specified
CapillaryOV-1827.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.820.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.839.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.844.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1860.Ramsey and Flanagan, 1982Program: not specified

Normal alkane RI, polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
CapillaryDB-Wax60.1234.Shimadzu, 2003, 250. m/0.32 mm/1. μm, He
PackedPEG100.1202.Dowling, Evans, et al., 1990Phasesep W (10 %)
PackedPEG100.1233.Dowling, Evans, et al., 1990Phasesep W (10 %)

Normal alkane RI, polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1238.Shimadzu, 201230. m/0.32 mm/0.50 μm, Helium, 4. K/min; Tstart: 40. C; Tend: 260. C
CapillaryDB-Wax1238.Shimadzu Corporation, 200330. m/0.32 mm/0.5 μm, He, 4. K/min; Tstart: 40. C; Tend: 260. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax1209.le Pape, Grua-Priol, et al., 200430. m/0.32 mm/0.5 μm, He; Program: 40C => 1C/min => 57C => 15C/min => 230C (5min)
CapillarySuperox 0.6; Carbowax 20M1188.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillarySuperox 0.6; Carbowax 20M1205.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.1241.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
CapillaryCarbowax 20M1200.Ramsey and Flanagan, 1982Program: not specified

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, 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.

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Bartmess and McIver Jr., 1979
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Meot-Ner (Mautner) and El-Shall, 1986
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Meot-Ner (Mautner), Hamlet, et al., 1978
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Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S., Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes, J. Am. Chem. Soc., 1981, 103, 2791. [all data]

Farid and McMahon, 1978
Farid, R.; McMahon, T.B., Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy, Int. J. Mass Spectrom. Ion Phys., 1978, 27, 2, 163, https://doi.org/10.1016/0020-7381(78)80037-0 . [all data]

Nesterova, Rozhnov, et al., 1985
Nesterova, T.N.; Rozhnov, A.M.; Malova, T.N.; Kovzel, E.N., Molar enthalpies of formation of isopropylchlorobenzenes derived from equilibrium measurements, J. Chem. Thermodyn., 1985, 17, 649-656. [all data]

Kovzel, Nesterova, et al., 1981
Kovzel, E.N.; Nesterova, T.N.; Rozhnov, A.M.; Kartavtseva, T.A., Study of equilibrium in in the chlorobenzene-butylchlorobenzenes systems, Termodin. Organ. Soedin., 1981, 65-68. [all data]

Kirkbride, 1956
Kirkbride, F.W., The heats of chlorination of some hydrocarbons and their chloro-derivatives, J. Appl. Chem., 1956, 6, 11-21. [all data]

Leighton and Calo, 1981
Leighton, D.T.; Calo, J.M., Distribution Coefficients of Chlorinated Hydrocarbons in Dilute Air-Water Systems for Groundwater Contamination Applications, J. Chem. Eng. Data, 1981, 26, 382-385. [all data]

Mackay, Shiu, et al., 1979
Mackay, D.; Shiu, W.-Y.; Sutherland, R.P., Determination of Air-Water Henry's Law Constants for Hydrophobic Pollutants, Environ. Sci. Technol., 1979, 13, 333-337. [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Fujisawa, Ohno, et al., 1986
Fujisawa, S.; Ohno, K.; Masuda, S.; Harada, Y., Penning ionization electron spectroscopy of monohalogenobenzenes: C6H5F, C6H5Cl, C6H5Br, and C6H5I, J. Am. Chem. Soc., 1986, 108, 6505. [all data]

Klasinc, Kovac, et al., 1983
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Ruscic, Klasinc, et al., 1981
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Kimura, Katsumata, et al., 1981
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Mohraz, Maier, et al., 1980
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Maier and Marthaler, 1978
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Lias and Ausloos, 1978
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Baldwin, Loudon, et al., 1976
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Baer, Tsai, et al., 1976
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Gilbert, Leach, et al., 1973
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Cooks, Bertrand, et al., 1973
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Momigny, Goffart, et al., 1968
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Sell and Kupperman, 1978
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Klasinc, Novak, et al., 1978
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Streets and Ceasar, 1973
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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]

Ripoche, Dimicoli, et al., 1991
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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]

Rosenstock, Stockbauer, et al., 1980
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Rosenstock, Stockbauer, et al., 1979
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Johnstone and Mellon, 1972
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Majer and Patrick, 1962
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Grammaticakis, 1949
Grammaticakis, P., Contribution a l'etude de l'absorption dans l'ultraviolet moyen des anilines orthosubstituees. II. Ortho-halogenanilines N-substituees, Bull. Soc. Chim. Fr., 1949, 16, 761. [all data]

Santiuste, Harangi, et al., 2003
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Dallos, Sisak, et al., 2000
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Garay, 2000
Garay, F., Application of a flow-tunable, serially coupled gas chromatographic capillary column system for the analysis of complex mixtures, Chromatographia Sup., 2000, 51, 1, s108-s120, https://doi.org/10.1007/BF02492792 . [all data]

Vezzani, Bertocchi, et al., 1998
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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
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Villalobos, 1995
Villalobos, R., A window diagram for key component analysis in on-line gas chromatography, J. Hi. Res. Chromatogr., 1995, 18, 6, 343-347, https://doi.org/10.1002/jhrc.1240180604 . [all data]

Spieksma, Luijk, et al., 1994
Spieksma, Walter; Luijk, Ronald; Govers, Harrie A.J., Determination of the liquid vapour pressure of low-volatility compounds from the Kováts retention index, Journal of Chromatography A, 1994, 672, 1-2, 141-148, https://doi.org/10.1016/0021-9673(94)80602-0 . [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, 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]

Tarjan, Nyiredy, et al., 1989
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]

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]

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

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]

Winskowski, 1983
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Notes

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