Benzene, nitro-
- Formula: C6H5NO2
- Molecular weight: 123.1094
- IUPAC Standard InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N
- CAS Registry Number: 98-95-3
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Isotopologues:
- Other names: Essence of Mirbane; Essence of Myrbane; Mirbane oil; Nitrobenzene; Nitrobenzol; Oil of Mirbane; Oil of Myrbane; Nitrobenzeen; Nitrobenzen; NCI-C60082; Rcra waste number U169; UN 1662; NSC 9573
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Gas phase thermochemistry data
Go To: Top, 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 |
---|---|---|---|---|---|
ΔfH°gas | 16.38 ± 0.16 | kcal/mol | Ccb | Lebedeva, Katin, et al., 1971 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 15.72 ± 0.10 kcal/mol |
Reaction thermochemistry data
Go To: Top, Gas phase 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:
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
By formula: Cl- + C6H5NO2 = (Cl- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.3 ± 1.0 | kcal/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B,M |
ΔrH° | 16.5 | kcal/mol | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
ΔrS° | 19.4 | cal/mol*K | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.5 ± 1.6 | kcal/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
ΔrG° | 7.10 | kcal/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
10.5 | 300. | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
7.7 | 300. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
C6H4NO2- + =
By formula: C6H4NO2- + H+ = C6H5NO2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 377.0 ± 3.1 | kcal/mol | G+TS | Cheng and Grabowski, 1989 | gas phase; between EtOH, iPrOH; B |
ΔrH° | 354.2 ± 3.1 | kcal/mol | G+TS | Meot-ner and Kafafi, 1988 | gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 369.3 ± 3.0 | kcal/mol | IMRB | Cheng and Grabowski, 1989 | gas phase; between EtOH, iPrOH; B |
ΔrG° | 346.5 ± 3.0 | kcal/mol | IMRB | Meot-ner and Kafafi, 1988 | gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B |
By formula: Br- + C6H5NO2 = (Br- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.0 ± 1.8 | kcal/mol | TDAs | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.2 | cal/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.5 ± 1.0 | kcal/mol | TDAs | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.5 | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
By formula: C6H7N+ + C6H5NO2 = (C6H7N+ • C6H5NO2)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.7 | kcal/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.2 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
10.7 | 324. | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
By formula: NO2- + C6H5NO2 = (NO2- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.2 ± 2.0 | kcal/mol | TDAs | Grimsrud, Chowdhury, et al., 1986 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.5 | cal/mol*K | PHPMS | Grimsrud, Chowdhury, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.9 ± 2.0 | kcal/mol | TDAs | Grimsrud, Chowdhury, et al., 1986 | gas phase; B |
By formula: C11H10+ + C6H5NO2 = (C11H10+ • C6H5NO2)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.1 | kcal/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.3 | cal/mol*K | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
By formula: NO- + C6H5NO2 = (NO- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 39.3 | kcal/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
By formula: F6S- + C6H5NO2 = (F6S- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.9 ± 1.0 | kcal/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.7 ± 1.6 | kcal/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
By formula: F6S- + C6H5NO2 = (F6S- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.9 | kcal/mol | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.5 | cal/mol*K | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
By formula: C7F14- + C6H5NO2 = (C7F14- • C6H5NO2)
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.7 | 300. | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
+ = C13H5F14NO2-
By formula: C7F14- + C6H5NO2 = C13H5F14NO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 6.7 ± 1.0 | kcal/mol | IMRE | Chowdhury and Kebarle, 1986 | gas phase; B |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry 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 ± 0.08 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 191.3 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 183.9 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Electron affinity determinations
EA (eV) | Method | Reference | Comment |
---|---|---|---|
1.000 ± 0.010 | LPES | Desfrancois, Periquet, et al., 1999 | B |
1.01 ± 0.10 | TDEq | Chowdhury, Heinis, et al., 1986 | ΔGea(423 K) = -22.8 kcal/mol; ΔSea = -1.0 eu.; B |
1.00 ± 0.060 | TDAs | Chen, Wiley, et al., 1994 | B |
1.00 ± 0.020 | ECD | Chen, Chen, et al., 1992 | B |
1.019 ± 0.048 | IMRE | Fukuda and McIver, 1985 | ΔGea(355 K) = -23.1 kcal/mol; ΔSea =-1.0, est. from data in Chowdhury, Heinis, et al., 1986; B |
<1.180 ± 0.050 | PD | Mock and Grimsrud, 1989 | B |
<1.09997 | IMRB | Henglein and Muccini, 1959 | EA: < SO2; B |
>0.70 ± 0.20 | Endo | Lifshitz, Tiernan, et al., 1973 | B |
>0.39999 | ES | Compton, Christophorou, et al., 1966 | B |
Ionization energy determinations
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C3H3+ | 12.63 ± 0.15 | C2H2+CO+NO | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
C4H3+ | 15.66 ± 0.15 | C2H2+NO2 | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
C4H3+ | 11.40 ± 0.05 | NO+C2H2O | PIPECO | Panczel and Baer, 1984 | T = 298K; LBLHLM |
C4H3+ | 11.54 ± 0.05 | NO+C2H2O | PIPECO | Panczel and Baer, 1984 | T = 0K; LBLHLM |
C4H3+ | 16.31 ± 0.08 | ? | EI | Allam, Migahed, et al., 1982 | LBLHLM |
C5H5+ | 11.08 ± 0.16 | CO+NO | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
C5H5+ | 11.30 ± 0.05 | CO+NO | PIPECO | Panczel and Baer, 1984 | T = 298K; LBLHLM |
C5H5+ | 11.44 ± 0.05 | CO+NO | PIPECO | Panczel and Baer, 1984 | T = 0K; LBLHLM |
C6H5+ | 11.51 ± 0.35 | NO2 | CAD | Katritzky, Watson, et al., 1990 | LL |
C6H5+ | 11.08 ± 0.16 | NO2 | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
C6H5+ | 11.14 ± 0.05 | NO2 | PIPECO | Panczel and Baer, 1984 | T = 298K; LBLHLM |
C6H5+ | 11.28 ± 0.05 | NO2 | PIPECO | Panczel and Baer, 1984 | T = 0K; LBLHLM |
C6H5+ | 12.14 ± 0.08 | NO2 | EI | Allam, Migahed, et al., 1982 | LBLHLM |
C6H5+ | 9.46 ± 0.05 | NO2 | PI | Matyuk, Potapov, et al., 1979 | LLK |
C6H5+ | 11.9 ± 0.1 | NO2 | EI | Brown, 1970 | RDSH |
C6H5+ | 12.16 | ? | EI | Howe and Williams, 1969 | RDSH |
C6H5O+ | 10.68 ± 0.35 | NO | CAD | Katritzky, Watson, et al., 1990 | LL |
C6H5O+ | 10.89 ± 0.04 | NO | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
C6H5O+ | 10.98 ± 0.05 | NO | PIPECO | Panczel and Baer, 1984 | T = 298K; LBLHLM |
C6H5O+ | 11.12 ± 0.05 | NO | PIPECO | Panczel and Baer, 1984 | T = 0K; LBLHLM |
C6H5O+ | 10.95 ± 0.05 | NO | PI | Matyuk, Potapov, et al., 1979 | LLK |
C6H5O+ | 10.4 ± 0.1 | NO | EI | Brown, 1970 | RDSH |
NO+ | 10.89 ± 0.04 | C6H5O | PIPECO | Nishimura, Das, et al., 1986 | LBLHLM |
NO+ | 11.18 ± 0.05 | C6H5O | PIPECO | Panczel and Baer, 1984 | T = 0K; LBLHLM |
NO+ | 11.04 ± 0.05 | C6H5O | PIPECO | Panczel and Baer, 1984 | T = 298K; LBLHLM |
De-protonation reactions
C6H4NO2- + =
By formula: C6H4NO2- + H+ = C6H5NO2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 377.0 ± 3.1 | kcal/mol | G+TS | Cheng and Grabowski, 1989 | gas phase; between EtOH, iPrOH; B |
ΔrH° | 354.2 ± 3.1 | kcal/mol | G+TS | Meot-ner and Kafafi, 1988 | gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 369.3 ± 3.0 | kcal/mol | IMRB | Cheng and Grabowski, 1989 | gas phase; between EtOH, iPrOH; B |
ΔrG° | 346.5 ± 3.0 | kcal/mol | IMRB | Meot-ner and Kafafi, 1988 | gas phase; acidity stronger than all levels of computation by 25 kcal/mol; B |
Ion clustering data
Go To: Top, Gas phase thermochemistry 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
By formula: Br- + C6H5NO2 = (Br- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.0 ± 1.8 | kcal/mol | TDAs | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20.2 | cal/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.5 ± 1.0 | kcal/mol | TDAs | Paul and Kebarle, 1991 | gas phase; ΔGaff at 423 K; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.5 | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
By formula: C6H7N+ + C6H5NO2 = (C6H7N+ • C6H5NO2)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.7 | kcal/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.2 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
10.7 | 324. | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
By formula: C7F14- + C6H5NO2 = (C7F14- • C6H5NO2)
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
6.7 | 300. | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
+ = C13H5F14NO2-
By formula: C7F14- + C6H5NO2 = C13H5F14NO2-
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrG° | 6.7 ± 1.0 | kcal/mol | IMRE | Chowdhury and Kebarle, 1986 | gas phase; B |
By formula: C11H10+ + C6H5NO2 = (C11H10+ • C6H5NO2)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.1 | kcal/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.3 | cal/mol*K | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
By formula: Cl- + C6H5NO2 = (Cl- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.3 ± 1.0 | kcal/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B,M |
ΔrH° | 16.5 | kcal/mol | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
ΔrS° | 19.4 | cal/mol*K | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10.5 ± 1.6 | kcal/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
ΔrG° | 7.10 | kcal/mol | TDEq | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
10.5 | 300. | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
7.7 | 300. | PHPMS | French, Ikuta, et al., 1982 | gas phase; M |
By formula: F6S- + C6H5NO2 = (F6S- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.9 ± 1.0 | kcal/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6.7 ± 1.6 | kcal/mol | TDAs | Chowdhury and Kebarle, 1986 | gas phase; B |
By formula: F6S- + C6H5NO2 = (F6S- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.9 | kcal/mol | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.5 | cal/mol*K | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
By formula: NO- + C6H5NO2 = (NO- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 39.3 | kcal/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
By formula: NO2- + C6H5NO2 = (NO2- • C6H5NO2)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.2 ± 2.0 | kcal/mol | TDAs | Grimsrud, Chowdhury, et al., 1986 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.5 | cal/mol*K | PHPMS | Grimsrud, Chowdhury, et al., 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8.9 ± 2.0 | kcal/mol | TDAs | Grimsrud, Chowdhury, et al., 1986 | gas phase; B |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, 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, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
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 |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), 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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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
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, 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]
Pedley, Naylor, et al., 1986
Pedley, J.B.; Naylor, R.D.; Kirby, S.P.,
Thermochemical Data of Organic Compounds, Chapman and Hall, New York, 1986, 1-792. [all data]
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
Paul, G.J.C.; Kebarle, P.,
Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-,
J. Am. Chem. Soc., 1991, 113, 4, 1148, https://doi.org/10.1021/ja00004a014
. [all data]
French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P.,
Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-,
Can. J. Chem., 1982, 60, 1907. [all data]
Cheng and Grabowski, 1989
Cheng, X.; Grabowski, J.J.,
Gas-phase Acidity of Nitrobenzene from Flowing Afterglow Bracketing Studies,
Rapid Commun. Mass Spectrom., 1989, 3, 2, 34-36, https://doi.org/10.1002/rcm.1290030207
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Notes
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- Symbols used in this document:
AE Appearance energy EA Electron affinity IE (evaluated) Recommended ionization energy T Temperature ΔfH°gas Enthalpy of formation of gas at standard conditions ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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