Benzene, nitro-

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Gas phase thermochemistry data

Go To: Top, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

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

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

Quantity Value Units Method Reference Comment
Δfgas68.53 ± 0.67kJ/molCcbLebedeva, Katin, et al., 1971Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 65.77 ± 0.42 kJ/mol

Phase change data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

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

Data compiled 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
Tboil484. ± 2.KAVGN/AAverage of 24 out of 25 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus278.9 ± 0.2KAVGN/AAverage of 16 values; Individual data points
Quantity Value Units Method Reference Comment
Δvap54.5kJ/molCGCChickos, Hosseini, et al., 1995Based on data from 313. to 353. K.; AC
Δvap55.013 ± 0.018kJ/molCKusano and Wadso, 1971ALS
Δvap55.0kJ/molN/AKusano and Wadsö, 1971AC
Δvap56.1 ± 1.7kJ/molMELebedeva, Katin, et al., 1971, 2Based on data from 291. to 305. K.; AC

Enthalpy of vaporization

ΔvapH (kJ/mol) Temperature (K) Method Reference Comment
54.7287.AStephenson and Malanowski, 1987Based on data from 279. to 296. K. See also Dykyj, 1972 and Lynch and Wilke, 1960.; AC
54.3303.N/AZaraiskii, 1985Based on data from 288. to 318. K.; AC
56.1 ± 0.42291.VLebedeva, Katin, et al., 1971ALS
52.5293.MESklyarenko, Markin, et al., 1958Based on data from 283. to 303. K.; AC
48.5422.N/AOliver and Grisard, 1952Based on data from 407. to 483. K. See also Boublik, Fried, et al., 1984.; AC
48.9425.N/AToral and Moles, 1933Based on data from 369. to 481. 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
407.3 to 483.784.215531727.592-73.438Brown, 1952Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
12.12278.8Domalski and Hearing, 1996AC
10.815278.9Pacor, 1967DH
12.121278.8Parks, Todd, et al., 1936DH

Entropy of fusion

ΔfusS (J/mol*K) Temperature (K) Reference Comment
38.8278.9Pacor, 1967DH
43.48278.8Parks, Todd, et al., 1936DH

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

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

Data compiled 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. 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, nitro- = (Chlorine anion • Benzene, nitro-)

By formula: Cl- + C6H5NO2 = (Cl- • C6H5NO2)

Quantity Value Units Method Reference Comment
Δr68.2 ± 4.2kJ/molTDAsChowdhury and Kebarle, 1986gas phase; B,M
Δr69.0kJ/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
Δr81.2J/mol*KPHPMSChowdhury and Kebarle, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr43.9 ± 6.7kJ/molTDAsChowdhury and Kebarle, 1986gas phase; B
Δr29.7kJ/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
43.9300.PHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
32.300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

C6H4NO2- + Hydrogen cation = Benzene, nitro-

By formula: C6H4NO2- + H+ = C6H5NO2

Quantity Value Units Method Reference Comment
Δr1577. ± 13.kJ/molG+TSCheng and Grabowski, 1989gas phase; between EtOH, iPrOH; B
Δr1482. ± 13.kJ/molG+TSMeot-ner and Kafafi, 1988gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B
Quantity Value Units Method Reference Comment
Δr1545. ± 13.kJ/molIMRBCheng and Grabowski, 1989gas phase; between EtOH, iPrOH; B
Δr1450. ± 13.kJ/molIMRBMeot-ner and Kafafi, 1988gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B

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

By formula: Br- + C6H5NO2 = (Br- • C6H5NO2)

Quantity Value Units Method Reference Comment
Δr62.8 ± 7.5kJ/molTDAsPaul and Kebarle, 1991gas phase; ΔGaff at 423 K; B,M
Quantity Value Units Method Reference Comment
Δr84.5J/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr27. ± 4.2kJ/molTDAsPaul and Kebarle, 1991gas phase; ΔGaff at 423 K; B

Free energy of reaction

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

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

By formula: C6H7N+ + C6H5NO2 = (C6H7N+ • C6H5NO2)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr74.1kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr88.7J/mol*KPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
44.8324.PHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

Nitrogen oxide anion + Benzene, nitro- = (Nitrogen oxide anion • Benzene, nitro-)

By formula: NO2- + C6H5NO2 = (NO2- • C6H5NO2)

Quantity Value Units Method Reference Comment
Δr59.4 ± 8.4kJ/molTDAsGrimsrud, Chowdhury, et al., 1986gas phase; B,M
Quantity Value Units Method Reference Comment
Δr73.2J/mol*KPHPMSGrimsrud, Chowdhury, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr37. ± 8.4kJ/molTDAsGrimsrud, Chowdhury, et al., 1986gas phase; B

C11H10+ + Benzene, nitro- = (C11H10+ • Benzene, nitro-)

By formula: C11H10+ + C6H5NO2 = (C11H10+ • C6H5NO2)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Δr54.8kJ/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr110.J/mol*KPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; M

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

By formula: NO- + C6H5NO2 = (NO- • C6H5NO2)

Quantity Value Units Method Reference Comment
Δr164.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

F6S- + Benzene, nitro- = (F6S- • Benzene, nitro-)

By formula: F6S- + C6H5NO2 = (F6S- • C6H5NO2)

Quantity Value Units Method Reference Comment
Δr62.3 ± 4.2kJ/molTDAsChowdhury and Kebarle, 1986gas phase; B
Quantity Value Units Method Reference Comment
Δr28. ± 6.7kJ/molTDAsChowdhury and Kebarle, 1986gas phase; B

F6S- + Benzene, nitro- = (F6S- • Benzene, nitro-)

By formula: F6S- + C6H5NO2 = (F6S- • C6H5NO2)

Quantity Value Units Method Reference Comment
Δr62.3kJ/molPHPMSChowdhury and Kebarle, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr115.J/mol*KPHPMSChowdhury and Kebarle, 1986gas phase; M

Perfluoro(methylcyclohexane) anion + Benzene, nitro- = (Perfluoro(methylcyclohexane) anion • Benzene, nitro-)

By formula: C7F14- + C6H5NO2 = (C7F14- • C6H5NO2)

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
28.300.PHPMSChowdhury and Kebarle, 1986gas phase; M

Perfluoro(methylcyclohexane) anion + Benzene, nitro- = C13H5F14NO2-

By formula: C7F14- + C6H5NO2 = C13H5F14NO2-

Quantity Value Units Method Reference Comment
Δr28. ± 4.2kJ/molIMREChowdhury and Kebarle, 1986gas phase; B

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References, Notes

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

Data 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

Quantity Value Units Method Reference Comment
IE (evaluated)9.94 ± 0.08eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)800.3kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity769.5kJ/molN/AHunter and Lias, 1998HL

Electron affinity determinations

EA (eV) Method Reference Comment
1.000 ± 0.010LPESDesfrancois, Periquet, et al., 1999B
1.01 ± 0.10TDEqChowdhury, Heinis, et al., 1986ΔGea(423 K) = -22.8 kcal/mol; ΔSea = -1.0 eu.; B
1.00 ± 0.060TDAsChen, Wiley, et al., 1994B
1.00 ± 0.020ECDChen, Chen, et al., 1992B
1.019 ± 0.048IMREFukuda and McIver, 1985ΔGea(355 K) = -23.1 kcal/mol; ΔSea =-1.0, est. from data in Chowdhury, Heinis, et al., 1986; B
<1.180 ± 0.050PDMock and Grimsrud, 1989B
<1.09997IMRBHenglein and Muccini, 1959EA: < SO2; B
>0.70 ± 0.20EndoLifshitz, Tiernan, et al., 1973B
>0.39999ESCompton, Christophorou, et al., 1966B

Ionization energy determinations

IE (eV) Method Reference Comment
~9.67PEKlasinc, Kovac, et al., 1983LBLHLM
9.8PEKatsumata, Shiromaru, et al., 1982LBLHLM
10.16 ± 0.08EIAllam, Migahed, et al., 1982LBLHLM
9.92PEKimura, Katsumata, et al., 1981LLK
10.16 ± 0.08EIAllam, Migahed, et al., 1981LLK
9.87 ± 0.05PIMatyuk, Potapov, et al., 1979LLK
9.93PEBehan, Johnstone, et al., 1976LLK
9.6EIMcLafferty, Bente, et al., 1973LLK
9.99PEKhalil, Meeks, et al., 1973LLK
9.99 ± 0.01PERabalais, 1972LLK
9.85 ± 0.03PIKotov and Potapov, 1972LLK
9.94 ± 0.025PEJohnstone and Mellon, 1972LLK
9.90EIJohnstone, Mellon, et al., 1971LLK
9.86 ± 0.05PEJohnstone, Mellon, et al., 1970RDSH
9.90 ± 0.03EIJohnstone, Mellon, et al., 1970RDSH
10.16 ± 0.04EIBuchs, 1970RDSH
9.7 ± 0.1EIBrown, 1970RDSH
9.92PIWatanabe, Nakayama, et al., 1962RDSH
9.86PEKlasinc, Kovac, et al., 1983Vertical value; LBLHLM
9.9PEKatsumata, Shiromaru, et al., 1982Vertical value; LBLHLM
9.92PEPalmer, Moyes, et al., 1979Vertical value; LLK
9.93PEKobayashi, 1978Vertical value; LLK
10.8PERao, 1975Vertical value; LLK
9.93PEKobayashi and Nagakura, 1974Vertical value; LLK
10.1 ± 0.1SIGol'denfel'd, Korostyshevskii, et al., 1973Vertical value; LLK
9.88 ± 0.015PEKobayashi and Nagakura, 1972Vertical value; LLK
10.26PEBaker, May, et al., 1968Vertical value; RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C3H3+12.63 ± 0.15C2H2+CO+NOPIPECONishimura, Das, et al., 1986LBLHLM
C4H3+15.66 ± 0.15C2H2+NO2PIPECONishimura, Das, et al., 1986LBLHLM
C4H3+11.40 ± 0.05NO+C2H2OPIPECOPanczel and Baer, 1984T = 298K; LBLHLM
C4H3+11.54 ± 0.05NO+C2H2OPIPECOPanczel and Baer, 1984T = 0K; LBLHLM
C4H3+16.31 ± 0.08?EIAllam, Migahed, et al., 1982LBLHLM
C5H5+11.08 ± 0.16CO+NOPIPECONishimura, Das, et al., 1986LBLHLM
C5H5+11.30 ± 0.05CO+NOPIPECOPanczel and Baer, 1984T = 298K; LBLHLM
C5H5+11.44 ± 0.05CO+NOPIPECOPanczel and Baer, 1984T = 0K; LBLHLM
C6H5+11.51 ± 0.35NO2CADKatritzky, Watson, et al., 1990LL
C6H5+11.08 ± 0.16NO2PIPECONishimura, Das, et al., 1986LBLHLM
C6H5+11.14 ± 0.05NO2PIPECOPanczel and Baer, 1984T = 298K; LBLHLM
C6H5+11.28 ± 0.05NO2PIPECOPanczel and Baer, 1984T = 0K; LBLHLM
C6H5+12.14 ± 0.08NO2EIAllam, Migahed, et al., 1982LBLHLM
C6H5+9.46 ± 0.05NO2PIMatyuk, Potapov, et al., 1979LLK
C6H5+11.9 ± 0.1NO2EIBrown, 1970RDSH
C6H5+12.16?EIHowe and Williams, 1969RDSH
C6H5O+10.68 ± 0.35NOCADKatritzky, Watson, et al., 1990LL
C6H5O+10.89 ± 0.04NOPIPECONishimura, Das, et al., 1986LBLHLM
C6H5O+10.98 ± 0.05NOPIPECOPanczel and Baer, 1984T = 298K; LBLHLM
C6H5O+11.12 ± 0.05NOPIPECOPanczel and Baer, 1984T = 0K; LBLHLM
C6H5O+10.95 ± 0.05NOPIMatyuk, Potapov, et al., 1979LLK
C6H5O+10.4 ± 0.1NOEIBrown, 1970RDSH
NO+10.89 ± 0.04C6H5OPIPECONishimura, Das, et al., 1986LBLHLM
NO+11.18 ± 0.05C6H5OPIPECOPanczel and Baer, 1984T = 0K; LBLHLM
NO+11.04 ± 0.05C6H5OPIPECOPanczel and Baer, 1984T = 298K; LBLHLM

De-protonation reactions

C6H4NO2- + Hydrogen cation = Benzene, nitro-

By formula: C6H4NO2- + H+ = C6H5NO2

Quantity Value Units Method Reference Comment
Δr1577. ± 13.kJ/molG+TSCheng and Grabowski, 1989gas phase; between EtOH, iPrOH; B
Δr1482. ± 13.kJ/molG+TSMeot-ner and Kafafi, 1988gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B
Quantity Value Units Method Reference Comment
Δr1545. ± 13.kJ/molIMRBCheng and Grabowski, 1989gas phase; between EtOH, iPrOH; B
Δr1450. ± 13.kJ/molIMRBMeot-ner and Kafafi, 1988gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, UV/Visible spectrum, Gas Chromatography, References, Notes

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

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

Spectrum

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Mass spectrum
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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

Owner NIST Mass Spectrometry Data Center
Collection (C) 2014 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin Japan AIST/NIMC Database- Spectrum MS-NW-5496
NIST MS number 227768

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, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), Gas Chromatography, References, Notes

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

Data compiled by: 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, 1950
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. 90
Instrument n.i.g.
Melting point 5.7
Boiling point 210.8

Gas Chromatography

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

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

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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedC78, Branched paraffin130.1049.4Dallos, Sisak, et al., 2000He; Column length: 3.3 m
PackedOV-101100.1058.3Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-101110.1066.7Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-10180.1049.2Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-10190.1057.4Righezza, Hassani, et al., 1996N2, Chromosorb G HP; Column length: 5. m
PackedOV-101120.1068.5Hassani and Meklati, 1992N2, Chromosorb G HP; Column length: 5. m
PackedC78, Branched paraffin130.1048.2Reddy, Dutoit, et al., 1992Chromosorb G HP; Column length: 3.3 m
PackedApolane130.1054.Dutoit, 1991Column length: 3.7 m
PackedSE-30180.1103.Oszczapowicz, Osek, et al., 1985N2, Chromosorb A AW; Column length: 3. m
PackedSE-30180.1103.Oszczapowicz, Osek, et al., 1984N2, Chromosorb W AW; Column length: 3. m
PackedSE-30150.1085.Tiess, 1984Ar, Gas Chrom Q (80-100 mesh); Column length: 3. m
PackedSqualane100.1075.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedSqualane100.1075.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedSqualane100.1076.Evans and Newton, 1976N2, Chromosorb G; Column length: 2. m
PackedSE-30204.1114.Mitchell and Vernon, 1972 
PackedApiezon L100.1071.Brown, Chapman, et al., 1968N2, DCMS-treated Chromosorb W; Column length: 2.3 m
PackedApiezon L130.1088.Wehrli and Kováts, 1959Celite; Column length: 2.25 m

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

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Column type Active phase I Reference Comment
CapillaryDB-51100.00Hobbs and Conde, 199230. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 40. C; Tend: 300. C
CapillaryDB-51100.00Hobbs and Conde, 199230. m/0.25 mm/0.25 μm, 5. K/min; Tstart: 40. C; Tend: 300. C

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

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Column type Active phase I Reference Comment
CapillaryHP-5MS1088.8Andriamaharavo, 201430. m/0.25 mm/0.25 μm, He; Program: 60C (1 min) => 5 C/min => 210C => 10 C/min => 280C (15 min)

Normal alkane RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
PackedSE-3090.1076.Zenkevich and Ivleva, 2011Nitrogen, Inerton N (80-100 mesh); Column length: 1.5 m
PackedSE-3090.1081.Zenkevich and Ivleva, 2011Nitrogen, Inerton N (80-100 mesh); Column length: 1.5 m
CapillaryPolydimethyl siloxane105.1059.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane75.1046.Tello, Lebron-Aguilar, et al., 2009 
CapillaryPolydimethyl siloxane90.1052.Tello, Lebron-Aguilar, et al., 2009 
CapillaryMethyl Silicone100.1056.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone120.1066.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone140.1076.Lebrón-Aguilar, Quintanilla-López, et al., 2007 
CapillaryMethyl Silicone80.1047.Lebrón-Aguilar, Quintanilla-López, et al., 2007 

Normal alkane RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
CapillaryOV-1011059.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-1011062.Zenkevich and Tsibulskaya, 1989Helium, 75. C @ 0. min, 6. K/min, 220. C @ 0. min; Column length: 54. m; Column diameter: 0.26 mm
CapillarySE-541084.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

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

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Column type Active phase I Reference Comment
PackedSE-301062.Zenkevich and Ivleva, 2011Nitrogen, Inerton N (80-100 mesh); Column length: 1.5 m; Program: not specified
CapillaryOV-1011068.Ebrahimi and Hadjmohammadi, 2006Program: not specified
CapillaryMethyl Silicone1062.Zenkevich and Tsibulskaya, 1997Program: not specified
CapillarySPB-11046.Vezzani, Moretti, et al., 1994Column length: 30. m; Column diameter: 0.32 mm; Program: not specified
CapillaryOV-1011057.Zenkevich and Malamakhov, 1987He; Column length: 50. m; Column diameter: 0.24 mm; Program: not specified
CapillaryOV-11046.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.1046.Waggott and Davies, 1984Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillarySuperox 0.6; Carbowax 20M1683.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.1683.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
CapillaryDB-5MS180.05Chen, Keeran, et al., 200230. m/0.25 mm/0.5 μm, 40. C @ 1. min, 10. K/min; Tend: 310. C

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, Notes

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

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Kusano and Wadsö, 1971
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Lebedeva, Katin, et al., 1971, 2
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Chen, Chen, et al., 1992
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Fukuda and McIver, 1985
Fukuda, E.K.; McIver, R.T., Jr., Relative electron affinities of substituted benzophenones, nitrobenzenes, and quinones. [Anchored to EA(SO2) from 74CEL/BEN], J. Am. Chem. Soc., 1985, 107, 2291. [all data]

Mock and Grimsrud, 1989
Mock, R.S.; Grimsrud, E.P., Gas-Phase Electron Photodetachment Spectroscopy of the Molecular Anions of Nitroaromatic Hydrocarbons at Atmospheric Pressure, J. Am. Chem. Soc., 1989, 111, 8, 2861, https://doi.org/10.1021/ja00190a020 . [all data]

Henglein and Muccini, 1959
Henglein, A.; Muccini, G.A., Negative Ion-Molecule Reactions, J. Chem. Phys., 1959, 31, 5, 1426, https://doi.org/10.1063/1.1730618 . [all data]

Lifshitz, Tiernan, et al., 1973
Lifshitz, C.; Tiernan, T.O.; Hughes, B.M., Electron affinities from endothermic negative-ion charge transfer reactions. IV. SF6, selected fluorocarbons, and other polyatomic molecules, J. Chem. Phys., 1973, 59, 3182. [all data]

Compton, Christophorou, et al., 1966
Compton, R.N.; Christophorou, L.G.; Hurst, G.S.; Reinhardt, P.W., Nondissociative Electron Capture in Complex Molecules and Negative Ion Lifetimes, J. Chem. Phys., 1966, 45, 12, 4634, https://doi.org/10.1063/1.1727547 . [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]

Katsumata, Shiromaru, et al., 1982
Katsumata, S.; Shiromaru, H.; Mitani, K.; Iwata, S.; Kimura, K., Photoelectron angular distribution and assignments of photoelectron spectra of nitrogen dioxide, nitromethane and nitrobenzene, Chem. Phys., 1982, 69, 423. [all data]

Allam, Migahed, et al., 1982
Allam, S.H.; Migahed, M.D.; El-Khodary, A., Electron impact ionization and dissociation of deuterated and non-deuterated methanol, methyl cyanide, nitromethane and nitrobenzene, Egypt. J. Phys., 1982, 13, 167. [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]

Allam, Migahed, et al., 1981
Allam, S.H.; Migahed, M.D.; El Khodary, A., Electron impact study of nitrobenzene and nitromethane, Int. J. Mass Spectrom. Ion Phys., 1981, 39, 117. [all data]

Matyuk, Potapov, et al., 1979
Matyuk, V.M.; Potapov, V.K.; Prokhoda, A.L., Photoexcitation and photoionisation of nitro- derivatives of benzene and toluene, Russ. J. Phys. Chem., 1979, 53, 538. [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]

McLafferty, Bente, et al., 1973
McLafferty, F.W.; Bente, P.F., III; Kornfeld, R.; Tsai, S.-C.; Howe, I., Collisional activation spectra of organic ions, J. Am. Chem. Soc., 1973, 95, 2120. [all data]

Khalil, Meeks, et al., 1973
Khalil, O.S.; Meeks, J.L.; McGlynn, S.P., Electronic spectroscopy of highly polar aromatics. VII. Photoelectron spectra of nitroanilines, J. Am. Chem. Soc., 1973, 95, 5876. [all data]

Rabalais, 1972
Rabalais, J.W., Photoelectron spectroscopic investigation of the electronic structure of nitromethane and nitrobenzene, J. Chem. Phys., 1972, 57, 960. [all data]

Kotov and Potapov, 1972
Kotov, B.V.; Potapov, V.K., Ionization potentials of strong organic electron acceptors, Khim. Vys. Energ., 1972, 6, 375. [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]

Johnstone, Mellon, et al., 1971
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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]

Buchs, 1970
Buchs, A., Etude par spectrometrie de masse de l'ionisation de benzonitriles, de phenylacetonitriles et de N,N-dimethylanilines substitues, Helv. Chim. Acta, 1970, 53, 2026. [all data]

Brown, 1970
Brown, P., Kinetic studies in mass spectrometry. IX. Competing [M-NO2] and [M-NO] reactions in substituted nitrobenzenes. Approximate activation energies from ionization and appearance potentials, Org. Mass Spectrom., 1970, 4, 533. [all data]

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Palmer, Moyes, et al., 1979
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Howe and Williams, 1969
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Grammaticakis, 1950
Grammaticakis, P., Contribution a l'etude de l'absorption dans l'ultraviolet moyen des anilines ortho-substituees. III. Orthonitro- et orthocarboxy- anilines N-substituees, Bull. Soc. Chim. Fr., 1950, 17, 158-166. [all data]

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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]

Zenkevich and Malamakhov, 1987
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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]

Chen, Keeran, et al., 2002
Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental ScienceEngineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11. [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Gas Chromatography, References