Benzene, nitro-

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Gas phase thermochemistry data

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

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

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

Quantity Value Units Method Reference Comment
Δfgas16.38 ± 0.16kcal/molCcbLebedeva, Katin, et al., 1971Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 15.72 ± 0.10 kcal/mol

Condensed phase thermochemistry data

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

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

Data compiled 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
Δfliquid2.98 ± 0.13kcal/molCcbLebedeva, Katin, et al., 1971Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 2.32 ± 0.10 kcal/mol; ALS
Δfliquid-3.9kcal/molCcbSwarts, 1914See 14SWA2; ALS
Quantity Value Units Method Reference Comment
Δcliquid-738.07 ± 0.10kcal/molCcbLebedeva, Katin, et al., 1971ALS
Δcliquid-739.9kcal/molCcbGarner and Abernethy, 1921ALS
Δcliquid-734.65kcal/molCcbSwarts, 1914See 14SWA2; ALS
Quantity Value Units Method Reference Comment
liquid53.61cal/mol*KN/AParks, Todd, et al., 1936Extrapolation below 90 K, 62.13 J/mol*K.; DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
42.38303.15Reddy, 1986T = 303.15, 313.15 K.; DH
43.291298.15Lainez, Rodrigo, et al., 1985DH
42.1303.Pacor, 1967DH
43.07293.Rastorguev and Ganiev, 1967T = 293 to 373 K.; DH
45.10335.5Lutskii and Panova, 1958T = 62 to 141°C. Value is unsmoothed experimental datum.; DH
43.009293.15Mazur, 1939T = 5 to 20°C.; DH
43.00293.Mazur, 1939, 2T = 5 to 20°C.; DH
44.620298.1Parks, Todd, et al., 1936T = 90 to 300 K.; DH
44.630298.Parks and Todd, 1934T = 273 to 299 K.; DH
42.40303.Willams and Daniels, 1924T = 303 to 358 K. Equation only.; DH
42.50298.von Reis, 1881T = 291 to 486 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

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

Data compiled 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
Δvap13.0kcal/molCGCChickos, Hosseini, et al., 1995Based on data from 313. to 353. K.; AC
Δvap13.148 ± 0.0043kcal/molCKusano and Wadso, 1971ALS
Δvap13.1kcal/molN/AKusano and Wadsö, 1971AC
Δvap13.4 ± 0.41kcal/molMELebedeva, Katin, et al., 1971, 2Based on data from 291. to 305. K.; AC

Enthalpy of vaporization

ΔvapH (kcal/mol) Temperature (K) Method Reference Comment
13.1287.AStephenson and Malanowski, 1987Based on data from 279. to 296. K. See also Dykyj, 1972 and Lynch and Wilke, 1960.; AC
13.0303.N/AZaraiskii, 1985Based on data from 288. to 318. K.; AC
13.4 ± 0.10291.VLebedeva, Katin, et al., 1971ALS
12.5293.MESklyarenko, Markin, et al., 1958Based on data from 283. to 303. K.; AC
11.6422.N/AOliver and Grisard, 1952Based on data from 407. to 483. K. See also Boublik, Fried, et al., 1984.; AC
11.7425.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 (atm)
    T = temperature (K)

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Temperature (K) A B C Reference Comment
407.3 to 483.784.209821727.592-73.438Brown, 1952Coefficents calculated by NIST from author's data.

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
2.897278.8Domalski and Hearing, 1996AC
2.5848278.9Pacor, 1967DH
2.8970278.8Parks, Todd, et al., 1936DH

Entropy of fusion

ΔfusS (cal/mol*K) Temperature (K) Reference Comment
9.27278.9Pacor, 1967DH
10.39278.8Parks, 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, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

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

Data compiled 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
Δr16.3 ± 1.0kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B,M
Δr16.5kcal/molPHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr20.cal/mol*KN/APaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Δr19.4cal/mol*KPHPMSChowdhury and Kebarle, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr10.5 ± 1.6kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B
Δr7.10kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
10.5300.PHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
7.7300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

C6H4NO2- + Hydrogen cation = Benzene, nitro-

By formula: C6H4NO2- + H+ = C6H5NO2

Quantity Value Units Method Reference Comment
Δr377.0 ± 3.1kcal/molG+TSCheng and Grabowski, 1989gas phase; between EtOH, iPrOH; B
Δr354.2 ± 3.1kcal/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
Δr369.3 ± 3.0kcal/molIMRBCheng and Grabowski, 1989gas phase; between EtOH, iPrOH; B
Δr346.5 ± 3.0kcal/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
Δr15.0 ± 1.8kcal/molTDAsPaul and Kebarle, 1991gas phase; ΔGaff at 423 K; B,M
Quantity Value Units Method Reference Comment
Δr20.2cal/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr6.5 ± 1.0kcal/molTDAsPaul and Kebarle, 1991gas phase; ΔGaff at 423 K; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
6.5423.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
Δr17.7kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr21.2cal/mol*KPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
10.7324.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
Δr14.2 ± 2.0kcal/molTDAsGrimsrud, Chowdhury, et al., 1986gas phase; B,M
Quantity Value Units Method Reference Comment
Δr17.5cal/mol*KPHPMSGrimsrud, Chowdhury, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr8.9 ± 2.0kcal/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
Δr13.1kcal/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr26.3cal/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
Δr39.3kcal/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
Δr14.9 ± 1.0kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B
Quantity Value Units Method Reference Comment
Δr6.7 ± 1.6kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B

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

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

Quantity Value Units Method Reference Comment
Δr14.9kcal/molPHPMSChowdhury and Kebarle, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr27.5cal/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° (kcal/mol) T (K) Method Reference Comment
6.7300.PHPMSChowdhury and Kebarle, 1986gas phase; M

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

By formula: C7F14- + C6H5NO2 = C13H5F14NO2-

Quantity Value Units Method Reference Comment
Δr6.7 ± 1.0kcal/molIMREChowdhury and Kebarle, 1986gas phase; B

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

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

Data 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)191.3kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity183.9kcal/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
Δr377.0 ± 3.1kcal/molG+TSCheng and Grabowski, 1989gas phase; between EtOH, iPrOH; B
Δr354.2 ± 3.1kcal/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
Δr369.3 ± 3.0kcal/molIMRBCheng and Grabowski, 1989gas phase; between EtOH, iPrOH; B
Δr346.5 ± 3.0kcal/molIMRBMeot-ner and Kafafi, 1988gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B

Ion clustering data

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

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

Data compiled 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, nitro- = (Bromine anion • Benzene, nitro-)

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

Quantity Value Units Method Reference Comment
Δr15.0 ± 1.8kcal/molTDAsPaul and Kebarle, 1991gas phase; ΔGaff at 423 K; B,M
Quantity Value Units Method Reference Comment
Δr20.2cal/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr6.5 ± 1.0kcal/molTDAsPaul and Kebarle, 1991gas phase; ΔGaff at 423 K; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
6.5423.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
Δr17.7kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr21.2cal/mol*KPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
10.7324.PHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

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

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

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
6.7300.PHPMSChowdhury and Kebarle, 1986gas phase; M

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

By formula: C7F14- + C6H5NO2 = C13H5F14NO2-

Quantity Value Units Method Reference Comment
Δr6.7 ± 1.0kcal/molIMREChowdhury and Kebarle, 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
Δr13.1kcal/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; M
Quantity Value Units Method Reference Comment
Δr26.3cal/mol*KPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; M

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

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

Quantity Value Units Method Reference Comment
Δr16.3 ± 1.0kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B,M
Δr16.5kcal/molPHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Δr20.cal/mol*KN/APaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Δr19.4cal/mol*KPHPMSChowdhury and Kebarle, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr10.5 ± 1.6kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B
Δr7.10kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
10.5300.PHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
7.7300.PHPMSFrench, Ikuta, et al., 1982gas phase; M

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

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

Quantity Value Units Method Reference Comment
Δr14.9 ± 1.0kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B
Quantity Value Units Method Reference Comment
Δr6.7 ± 1.6kcal/molTDAsChowdhury and Kebarle, 1986gas phase; B

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

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

Quantity Value Units Method Reference Comment
Δr14.9kcal/molPHPMSChowdhury and Kebarle, 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr27.5cal/mol*KPHPMSChowdhury and Kebarle, 1986gas phase; M

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

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

Quantity Value Units Method Reference Comment
Δr39.3kcal/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

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

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

Quantity Value Units Method Reference Comment
Δr14.2 ± 2.0kcal/molTDAsGrimsrud, Chowdhury, et al., 1986gas phase; B,M
Quantity Value Units Method Reference Comment
Δr17.5cal/mol*KPHPMSGrimsrud, Chowdhury, et al., 1986gas phase; M
Quantity Value Units Method Reference Comment
Δr8.9 ± 2.0kcal/molTDAsGrimsrud, Chowdhury, et al., 1986gas phase; B

IR Spectrum

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Data compiled by: Coblentz Society, Inc.

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

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


Mass spectrum (electron ionization)

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

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

Spectrum

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Additional Data

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

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

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

Spectrum

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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

References

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

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

Lebedeva, Katin, et al., 1971
Lebedeva, N.D.; Katin, Y.A.; Akhmedova, G.Y., Standard enthalpy of formation of nitrobenzene, Russ. J. Phys. Chem. (Engl. Transl.), 1971, 45, 1192-1193. [all data]

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Mazur, J., Über die spezifische Wärme des Nitrobenzols, Acta Phys. Pol., 1939, 7, 290-304. [all data]

Mazur, 1939, 2
Mazur, J., Über die spezifische Wärme des Äthyläthers, des Nitrobenzols und des Schwefelkohlenstoffs, Z. Physik., 1939, 113, 710-720. [all data]

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Kusano and Wadsö, 1971
Kusano, Kazuhito; Wadsö, Ingemar, Enthalpy of Vaporization of Some Organic Substances at 25.0°C and Test of Calorimeter, Bull. Chem. Soc. Jpn., 1971, 44, 6, 1705-1707, https://doi.org/10.1246/bcsj.44.1705 . [all data]

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Lynch and Wilke, 1960
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Sklyarenko, Markin, et al., 1958
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Oliver and Grisard, 1952
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Boublik, Fried, et al., 1984
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Brown, 1952
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Domalski and Hearing, 1996
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Chowdhury and Kebarle, 1986
Chowdhury, S.; Kebarle, P., Role of Binding Energies in A-.B and A.B- Complexes in the Kinetics of Gas Phase Electron Transfer Reactions:A- + B = A + B- Involving Perfluoro Compounds: SF6, C6F11CF3, J. Chem. Phys., 1986, 85, 9, 4989, https://doi.org/10.1063/1.451687 . [all data]

Paul and Kebarle, 1991
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Cheng and Grabowski, 1989
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Meot-Ner (Mautner) and El-Shall, 1986
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Grimsrud, Chowdhury, et al., 1986
Grimsrud, E.P.; Chowdhury, S.; Kebarle, P., Gas Phase Reactions of NO2- with Nitrobenzenes and Quinones. Electron Transfer, Clusters, and Formation of Phenoxide and Quinoxide Negative Ions. Use of NO2 as a NICI Reagent Gas., Int. J. Mass Spectrom. Ion Proc., 1986, 68, 1-2, 57, https://doi.org/10.1016/0168-1176(86)87068-9 . [all data]

El-Shall and Meot-Ner (Mautner), 1987
El-Shall, M.S.; Meot-Ner (Mautner), M., Ionic Charge Transfer Complexes. 3. Delocalised pi Systems as Electron Acceptors and Donors, J. Phys. Chem., 1987, 91, 5, 1088, https://doi.org/10.1021/j100289a017 . [all data]

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]

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]

Desfrancois, Periquet, et al., 1999
Desfrancois, C.; Periquet, V.; Lyapustina, S.A.; Lippa, T.P.; Robinson, D.W.; Bowen, K.H.; Nonaka, H.; Compton, Electron Binding to Valence and Multipole states of Molecules: Nitrobenzene, para- and meta-dinitrobenzenes, J. Chem. Phys., 1999, 111, 10, 4569, https://doi.org/10.1063/1.479218 . [all data]

Chowdhury, Heinis, et al., 1986
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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]


Notes

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