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, 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 |
---|---|---|---|---|---|
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 |
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 |
---|---|---|---|---|---|
ΔfH°liquid | 2.98 ± 0.13 | kcal/mol | Ccb | Lebedeva, Katin, et al., 1971 | Reanalyzed by Pedley, Naylor, et al., 1986, Original value = 2.32 ± 0.10 kcal/mol; ALS |
ΔfH°liquid | -3.9 | kcal/mol | Ccb | Swarts, 1914 | See 14SWA2; ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -738.07 ± 0.10 | kcal/mol | Ccb | Lebedeva, Katin, et al., 1971 | ALS |
ΔcH°liquid | -739.9 | kcal/mol | Ccb | Garner and Abernethy, 1921 | ALS |
ΔcH°liquid | -734.65 | kcal/mol | Ccb | Swarts, 1914 | See 14SWA2; ALS |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 53.61 | cal/mol*K | N/A | Parks, Todd, et al., 1936 | Extrapolation below 90 K, 62.13 J/mol*K.; DH |
Constant pressure heat capacity of liquid
Cp,liquid (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
42.38 | 303.15 | Reddy, 1986 | T = 303.15, 313.15 K.; DH |
43.291 | 298.15 | Lainez, Rodrigo, et al., 1985 | DH |
42.1 | 303. | Pacor, 1967 | DH |
43.07 | 293. | Rastorguev and Ganiev, 1967 | T = 293 to 373 K.; DH |
45.10 | 335.5 | Lutskii and Panova, 1958 | T = 62 to 141°C. Value is unsmoothed experimental datum.; DH |
43.009 | 293.15 | Mazur, 1939 | T = 5 to 20°C.; DH |
43.00 | 293. | Mazur, 1939, 2 | T = 5 to 20°C.; DH |
44.620 | 298.1 | Parks, Todd, et al., 1936 | T = 90 to 300 K.; DH |
44.630 | 298. | Parks and Todd, 1934 | T = 273 to 299 K.; DH |
42.40 | 303. | Willams and Daniels, 1924 | T = 303 to 358 K. Equation only.; DH |
42.50 | 298. | von Reis, 1881 | T = 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 |
---|---|---|---|---|---|
Tboil | 484. ± 2. | K | AVG | N/A | Average of 24 out of 25 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 278.9 ± 0.2 | K | AVG | N/A | Average of 16 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 13.0 | kcal/mol | CGC | Chickos, Hosseini, et al., 1995 | Based on data from 313. to 353. K.; AC |
ΔvapH° | 13.148 ± 0.0043 | kcal/mol | C | Kusano and Wadso, 1971 | ALS |
ΔvapH° | 13.1 | kcal/mol | N/A | Kusano and Wadsö, 1971 | AC |
ΔvapH° | 13.4 ± 0.41 | kcal/mol | ME | Lebedeva, Katin, et al., 1971, 2 | Based on data from 291. to 305. K.; AC |
Enthalpy of vaporization
ΔvapH (kcal/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
13.1 | 287. | A | Stephenson and Malanowski, 1987 | Based on data from 279. to 296. K. See also Dykyj, 1972 and Lynch and Wilke, 1960.; AC |
13.0 | 303. | N/A | Zaraiskii, 1985 | Based on data from 288. to 318. K.; AC |
13.4 ± 0.10 | 291. | V | Lebedeva, Katin, et al., 1971 | ALS |
12.5 | 293. | ME | Sklyarenko, Markin, et al., 1958 | Based on data from 283. to 303. K.; AC |
11.6 | 422. | N/A | Oliver and Grisard, 1952 | Based on data from 407. to 483. K. See also Boublik, Fried, et al., 1984.; AC |
11.7 | 425. | N/A | Toral and Moles, 1933 | Based 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 483.78 | 4.20982 | 1727.592 | -73.438 | Brown, 1952 | Coefficents calculated by NIST from author's data. |
Enthalpy of fusion
ΔfusH (kcal/mol) | Temperature (K) | Reference | Comment |
---|---|---|---|
2.897 | 278.8 | Domalski and Hearing, 1996 | AC |
2.5848 | 278.9 | Pacor, 1967 | DH |
2.8970 | 278.8 | Parks, Todd, et al., 1936 | DH |
Entropy of fusion
ΔfusS (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
9.27 | 278.9 | Pacor, 1967 | DH |
10.39 | 278.8 | Parks, Todd, et al., 1936 | DH |
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
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, 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 ± 0.08 | 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, 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
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, Condensed phase thermochemistry data, Phase change 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, Condensed phase thermochemistry data, Phase change 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, Condensed phase thermochemistry data, Phase change 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, 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.
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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,
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Stabilities of Complexes of Br- with Substituted Benzenes (SB) Based on Determinations of the Gas-Phase Equilibria Br- + SB = (BrSB)-,
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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-,
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Gas-phase Acidity of Nitrobenzene from Flowing Afterglow Bracketing Studies,
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Meot-ner, M.; Kafafi, S.A.,
Carbon Acidities of Aromatic Compounds,
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Meot-Ner (Mautner) and El-Shall, 1986
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Ionic Charge Transfer Complexes. 1. Cationic Complexes with Delocalized and Partially Localized pi Systems,
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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.,
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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,
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. [all data]
Reents and Freiser, 1981
Reents, W.D.; Freiser, B.S.,
Gas-Phase Binding Energies and Spectroscopic Properties of NO+ Charge-Transfer Complexes,
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Farid and McMahon, 1978
Farid, R.; McMahon, T.B.,
Gas-Phase Ion-Molecule Reactions of Alkyl Nitrites by Ion Cyclotron Resonance Spectroscopy,
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Electron Binding to Valence and Multipole states of Molecules: Nitrobenzene, para- and meta-dinitrobenzenes,
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Entropy Changes and Electron Affinities from Gas-Phase Electron Transfer Equilibria: A- + B = A + B-,
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Mock, R.S.; Grimsrud, E.P.,
Gas-Phase Electron Photodetachment Spectroscopy of the Molecular Anions of Nitroaromatic Hydrocarbons at Atmospheric Pressure,
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Negative Ion-Molecule Reactions,
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Ionization potentials of strong organic electron acceptors,
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Electron-impact ionization and appearance potentials,
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A photoelectron photoion coincidence (PEPICO) study of fragmentation rates and linetic energy release distributions in nitrobenzene,
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Collisionally activated dissociation of N-alkylpyridinium cations to pyridine and alkyl cations in the gas phase,
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Howe, I.; Williams, D.H.,
Calculation and qualitative predictions of mass spectra. Mono- and paradisubstituted benzenes,
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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,
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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
- Symbols used in this document:
AE Appearance energy Cp,liquid Constant pressure heat capacity of liquid EA Electron affinity IE (evaluated) Recommended ionization energy S°liquid Entropy of liquid at standard conditions T Temperature Tboil Boiling point Tfus Fusion (melting) point ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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