Benzene
- Formula: C6H6
- Molecular weight: 78.1118
- IUPAC Standard InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
- CAS Registry Number: 71-43-2
- 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: [6]Annulene; Benzol; Benzole; Coal naphtha; Cyclohexatriene; Phenyl hydride; Pyrobenzol; Pyrobenzole; Benzolene; Bicarburet of hydrogen; Carbon oil; Mineral naphtha; Motor benzol; Benzeen; Benzen; Benzin; Benzine; Benzolo; Fenzen; NCI-C55276; Phene; Rcra waste number U019; UN 1114; NSC 67315; 1,3,5-Cyclohexatriene
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Gas phase thermochemistry data
Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, 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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 19.8 ± 0.2 | kcal/mol | Review | Roux, Temprado, et al., 2008 | There are sufficient high-quality literature values to make a good evaluation with a high degree of confidence. In general, the evaluated uncertainty limits are on the order of (0.5 to 2.5) kJ/mol.; DRB |
ΔfH°gas | 19.8 | kcal/mol | N/A | Good and Smith, 1969 | Value computed using ΔfHliquid° value of 49.0±0.5 kj/mol from Good and Smith, 1969 and ΔvapH° value of 33.9 kj/mol from Prosen, Gilmont, et al., 1945.; DRB |
ΔfH°gas | 19.82 ± 0.12 | kcal/mol | Ccb | Prosen, Gilmont, et al., 1945 | Hf by Prosen, Johnson, et al., 1946; ALS |
ΔfH°gas | 19.1 | kcal/mol | N/A | Landrieu, Baylocq, et al., 1929 | Value computed using ΔfHliquid° value of 46.0 kj/mol from Landrieu, Baylocq, et al., 1929 and ΔvapH° value of 33.9 kj/mol from Prosen, Gilmont, et al., 1945.; DRB |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
7.952 | 50. | Thermodynamics Research Center, 1997 | GT |
8.391 | 100. | ||
10.02 | 150. | ||
12.71 | 200. | ||
17.82 | 273.15 | ||
19.70 | 298.15 | ||
19.84 | 300. | ||
27.132 | 400. | ||
33.305 | 500. | ||
38.262 | 600. | ||
42.251 | 700. | ||
45.519 | 800. | ||
48.236 | 900. | ||
50.528 | 1000. | ||
52.476 | 1100. | ||
54.140 | 1200. | ||
55.566 | 1300. | ||
56.800 | 1400. | ||
57.866 | 1500. | ||
59.969 | 1750. | ||
61.487 | 2000. | ||
62.608 | 2250. | ||
63.456 | 2500. | ||
64.109 | 2750. | ||
64.620 | 3000. |
Constant pressure heat capacity of gas
Cp,gas (cal/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
22.30 ± 0.01 | 333.15 | Todd S.S., 1978 | Please also see Montgomery J.B., 1942, Pitzer K.S., 1943, Scott D.W., 1947.; GT |
22.90 | 341.60 | ||
23.42 ± 0.01 | 348.15 | ||
24.85 ± 0.01 | 368.15 | ||
25.100 | 370. | ||
25.041 | 371.20 | ||
26.00 ± 0.30 | 388. | ||
26.501 | 390. | ||
26.40 ± 0.30 | 393. | ||
27.230 | 402.30 | ||
27.32 ± 0.02 | 403.15 | ||
27.600 | 410. | ||
28.10 ± 0.30 | 417. | ||
28.40 ± 0.30 | 428. | ||
29.491 | 436.15 | ||
29.62 ± 0.02 | 438.15 | ||
30.30 ± 0.30 | 463. | ||
31.649 | 471.10 | ||
31.77 ± 0.02 | 473.15 | ||
31.40 ± 0.30 | 481. | ||
33.33 ± 0.02 | 500.15 | ||
34.80 ± 0.02 | 527.15 |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, 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
RCD - Robert C. Dunbar
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.
Reactions 1 to 50
By formula: Cl- + C6H6 = (Cl- • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 6.00 ± 0.46 | kcal/mol | N/A | Tschurl, Ueberfluss, et al., 2007 | gas phase; B |
ΔrH° | 9.4 ± 2.0 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 9.90 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrH° | 8.7 | kcal/mol | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
ΔrH° | 10.4 | kcal/mol | PHPMS | Sunner, Nishizawa, et al., 1981 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.9 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 17. | 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° | 17.1 | cal/mol*K | N/A | Larson and McMahon, 1984, 2 | gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M |
ΔrS° | 22. | cal/mol*K | N/A | Sunner, Nishizawa, et al., 1981 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.0 ± 2.6 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 3.8 ± 1.6 | kcal/mol | IMRE | Chowdhury and Kebarle, 1986 | gas phase; B |
ΔrG° | 4.8 ± 2.0 | kcal/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrG° | 3.80 | kcal/mol | IMRE | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.6 | 300. | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
3.8 | 300. | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
3.8 | 300. | PHPMS | Sunner, Nishizawa, et al., 1981 | gas phase; Entropy change calculated or estimated; M |
C6H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 401.22 ± 0.50 | kcal/mol | G+TS | Davico, Bierbaum, et al., 1995 | gas phase; Revised per Ervin and DeTuro, 2002 change in NH3 acidity. Alecu, Gao, et al., 2007 using thermal methods, agrees with this BDE: 112.8±0.6; value altered from reference due to change in acidity scale; B |
ΔrH° | 401.16 ± 0.21 | kcal/mol | D-EA | Gunion, Gilles, et al., 1992 | gas phase; B |
ΔrH° | 400.7 ± 2.5 | kcal/mol | TDEq | Meot-ner and Sieck, 1986 | gas phase; B |
ΔrH° | 401. ± 10. | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | 398.0 ± 5.6 | kcal/mol | G+TS | Bohme and Young, 1971 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 392.40 ± 0.40 | kcal/mol | IMRE | Davico, Bierbaum, et al., 1995 | gas phase; Revised per Ervin and DeTuro, 2002 change in NH3 acidity. Alecu, Gao, et al., 2007 using thermal methods, agrees with this BDE: 112.8±0.6; value altered from reference due to change in acidity scale; B |
ΔrG° | 390.9 ± 2.0 | kcal/mol | TDEq | Meot-ner and Sieck, 1986 | gas phase; B |
ΔrG° | 390.1 ± 6.5 | kcal/mol | IMRB | Bartmess and McIver Jr., 1979 | gas phase; B |
ΔrG° | 389.2 ± 5.5 | kcal/mol | IMRB | Bohme and Young, 1971 | gas phase; B |
By formula: C6H6+ + C6H6 = (C6H6+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14. ± 8. | kcal/mol | AVG | N/A | Average of 7 out of 10 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 28.8 | cal/mol*K | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase; M |
ΔrS° | 27. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
ΔrS° | 23. | cal/mol*K | HPMS | Field, Hamlet, et al., 1969 | gas phase; M |
By formula: Li+ + C6H6 = (Li+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38.5 ± 3.2 | kcal/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
ΔrH° | 37.9 | kcal/mol | ICR | Woodin and Beauchamp, 1978 | gas phase; switching reaction(Li+)H2O, Entropy change calculated or estimated; Dzidic and Kebarle, 1970 extrapolated; M |
ΔrH° | 36.5 | kcal/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.5 | cal/mol*K | N/A | Woodin and Beauchamp, 1978 | gas phase; switching reaction(Li+)H2O, Entropy change calculated or estimated; Dzidic and Kebarle, 1970 extrapolated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 29.7 | kcal/mol | ICR | Woodin and Beauchamp, 1978 | gas phase; switching reaction(Li+)H2O, Entropy change calculated or estimated; Dzidic and Kebarle, 1970 extrapolated; M |
By formula: Br- + C6H6 = (Br- • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.0 ± 2.0 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 17.0 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 17. | cal/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.5 ± 1.0 | kcal/mol | IMRE | Paul and Kebarle, 1991 | gas phase; B |
ΔrG° | 3.9 ± 2.6 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
0.0 | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
By formula: (Na+ • C6H6) + C6H6 = (Na+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 20. ± 1. | kcal/mol | AVG | N/A | Average of 7 values; Individual data points |
By formula: Na+ + C6H6 = (Na+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 22.8 ± 1.4 | kcal/mol | CIDC | Amicangelo and Armentrout, 2001 | Anchor NH3=24.41; RCD |
ΔrH° | 21.1 ± 1.2 | kcal/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
ΔrH° | 21.1 ± 1.1 | kcal/mol | CIDT | Armentrout and Rodgers, 2000 | RCD |
ΔrH° | 28.0 | kcal/mol | HPMS | Guo, Purnell, et al., 1990 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 31.2 | cal/mol*K | HPMS | Guo, Purnell, et al., 1990 | gas phase; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
15.7 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
By formula: C9H13N+ + C6H6 = (C9H13N+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.2 | kcal/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26. | cal/mol*K | N/A | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
2.6 | 331. | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
By formula: C7H9N+ + C6H6 = (C7H9N+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.3 | kcal/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26. | cal/mol*K | N/A | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 4.6 | kcal/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
By formula: C8H11N+ + C6H6 = (C8H11N+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.0 | kcal/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26. | cal/mol*K | N/A | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 2.2 | kcal/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
By formula: C10H10Fe+ + C6H6 = (C10H10Fe+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 8. | kcal/mol | PHPMS | Meot-Ner (Mautner), 1989 | gas phase; Entropy change calculated or estimated, ΔrH<, DG<; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | N/A | Meot-Ner (Mautner), 1989 | gas phase; Entropy change calculated or estimated, ΔrH<, DG<; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
3.0 | 252. | PHPMS | Meot-Ner (Mautner), 1989 | gas phase; Entropy change calculated or estimated, ΔrH<, DG<; M |
By formula: (Co+ • C6H6) + C6H6 = (Co+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 39.9 ± 3.3 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.8 | cal/mol*K | SIDT | Kemper, Bushnell, et al., 1993 | gas phase; ΔrS(490 K); M |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
39.9 (+3.2,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M | |
27.0 (+1.0,-0.) | SIDT | Kemper, Bushnell, et al., 1993 | gas phase; ΔrS(490 K); M |
By formula: C7H8+ + C6H6 = (C7H8+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.2 | kcal/mol | MPI | Ernstberger, Krause, et al., 1990 | gas phase; M |
ΔrH° | 5.5 | kcal/mol | PI | Ruhl, Bisling, et al., 1986 | gas phase; from vIP of perpendicular dimer; M |
ΔrH° | 12.4 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
By formula: C2H7O+ + C6H6 = (C2H7O+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 21. | kcal/mol | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 25. | cal/mol*K | N/A | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
8.7 | 491. | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; Entropy change calculated or estimated; M |
By formula: (K+ • C6H6 • H2O) + C6H6 = (K+ • 2C6H6 • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.4 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+ 3H2O)C6H6, Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 30.1 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+ 3H2O)C6H6, Searles and Kebarle, 1969; M |
By formula: (K+ • 2H2O • C6H6) + H2O = (K+ • 3H2O • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.8 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+)4H2O; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.3 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+)4H2O; Searles and Kebarle, 1969; M |
By formula: (K+ • H2O • C6H6) + H2O = (K+ • 2H2O • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.7 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+)3H2O; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 21.4 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+)3H2O; Searles and Kebarle, 1969; M |
By formula: I- + C6H6 = (I- • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 6.1 ± 2.0 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 9.1 ± 1.0 | kcal/mol | TDAs | Caldwell, Masucci, et al., 1989 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 14.2 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1.8 ± 2.6 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: C3H3+ + C6H6 = (C3H3+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.0 | kcal/mol | HPMS | Field, Hamlet, et al., 1969 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 9. | cal/mol*K | HPMS | Field, Hamlet, et al., 1969 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 6. | kcal/mol | HPMS | Field, Hamlet, et al., 1969 | gas phase; Entropy change is questionable; M |
By formula: (K+ • H2O • 2C6H6) + H2O = (K+ • 2H2O • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.2 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.4 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M |
By formula: (C6H6+ • 2C6H6) + C6H6 = (C6H6+ • 3C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.0 | kcal/mol | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 20. | cal/mol*K | N/A | Hiraoka, Fujimaki, et al., 1991 | gas phase; Entropy change calculated or estimated; M |
By formula: (K+ • C6H6 • 2H2O) + C6H6 = (K+ • 2C6H6 • 2H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.8 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 33.7 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M |
By formula: Cr+ + C6H6 = (Cr+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 40.2 | kcal/mol | MID | Lin, Chen, et al., 1997 | RCD |
ΔrH° | 39.2 ± 3.3 | kcal/mol | RAK | Lin and Dunbar, 1997 | RCD |
ΔrH° | 40.6 ± 2.4 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
40.6 (+2.3,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (K+ • 2C6H6) + H2O = (K+ • H2O • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.7 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ 2H2O)C6H6; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26.1 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ 2H2O)C6H6; Searles and Kebarle, 1969; M |
By formula: (K+ • C6H6) + H2O = (K+ • H2O • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 18.1 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ C6H6)C6H6; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 29.9 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ C6H6)C6H6; Searles and Kebarle, 1969; M |
By formula: (K+ • 2H2O) + C6H6 = (K+ • C6H6 • 2H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 13.4 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)3H2O; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.3 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)3H2O; Searles and Kebarle, 1969; M |
By formula: (K+ • 3H2O) + C6H6 = (K+ • C6H6 • 3H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 12.6 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)4H2O; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.6 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)4H2O; Searles and Kebarle, 1969; M |
By formula: (K+ • H2O) + C6H6 = (K+ • C6H6 • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.8 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)2H2O; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 27.1 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)2H2O; Searles and Kebarle, 1969; M |
By formula: (Cr+ • C6H6) + C6H6 = (Cr+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 50.7 ± 9.1 | kcal/mol | RAK | Lin and Dunbar, 1997 | RCD |
ΔrH° | 55.4 ± 4.3 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
55.3 (+4.4,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: F- + C6H6 = (F- • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 15.30 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.5 | cal/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.40 | kcal/mol | TDAs | Hiraoka, Mizuse, et al., 1987 | gas phase; B |
By formula: Mn+ + C6H6 = (Mn+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 34.4 | kcal/mol | MID | Lin, Chen, et al., 1997 | RCD |
ΔrH° | 31.8 ± 2.2 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
31.8 (+2.1,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: V+ + C6H6 = (V+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >55. | kcal/mol | RAK | Gapeev and Dunbar, 2002 | RCD |
ΔrH° | 55.9 ± 2.4 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
55.8 (+2.3,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: Fe+ + C6H6 = (Fe+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 47.1 | kcal/mol | RAK | Gapeev and Dunbar, 2002 | RCD |
ΔrH° | 49.5 ± 2.9 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
49.6 (+2.3,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: Ti+ + C6H6 = (Ti+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 50.9 | kcal/mol | RAK | Gapeev and Dunbar, 2002 | RCD |
ΔrH° | 61.9 ± 2.2 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
61.8 (+2.1,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (K+ • C6H6) + C6H6 = (K+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 16.1 ± 1.7 | kcal/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
ΔrH° | 18.8 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 33.9 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
By formula: C4H9+ + C6H6 = (C4H9+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 22. | kcal/mol | PHPMS | Sen Sharma, Ikuta, et al., 1982 | gas phase; forms protonated t-butylbenzene; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 49. | cal/mol*K | PHPMS | Sen Sharma, Ikuta, et al., 1982 | gas phase; forms protonated t-butylbenzene; M |
By formula: (C6H6+ • C6H6) + C6H6 = (C6H6+ • 2C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 7.8 ± 0.5 | kcal/mol | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 19.8 | cal/mol*K | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase; M |
By formula: K+ + C6H6 = (K+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 17.5 ± 0.9 | kcal/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
ΔrH° | 19.2 | kcal/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.6 | cal/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
By formula: C6H7N+ + C6H6 = (C6H7N+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 11.9 | kcal/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 22.6 | cal/mol*K | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
By formula: C11H10+ + C6H6 = (C11H10+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 9.0 | kcal/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 24.0 | cal/mol*K | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
By formula: C6H5Cl+ + C6H6 = (C6H5Cl+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 14.0 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
By formula: C9H12+ + C6H6 = (C9H12+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 10.6 | kcal/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 26. | cal/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
By formula: NO- + C6H6 = (NO- • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.1 | 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: (Fe+ • C6H6) + C6H6 = (Fe+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 44.7 ± 3.8 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
44.7 (+3.9,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (Ti+ • C6H6) + C6H6 = (Ti+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 60.5 ± 4.3 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
60.4 (+4.4,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (Mn+ • C6H6) + C6H6 = (Mn+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 48.5 ± 3.8 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
48.4 (+3.9,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (Ni+ • C6H6) + C6H6 = (Ni+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 35.1 ± 2.9 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
35.1 (+2.8,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (Cu+ • C6H6) + C6H6 = (Cu+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 37.0 ± 2.9 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
37.1 (+2.8,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
(CAS Reg. No. 79431-04-2 • 4294967295) +
= CAS Reg. No. 79431-04-2
By formula: (CAS Reg. No. 79431-04-2 • 4294967295C6H6) + C6H6 = CAS Reg. No. 79431-04-2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 21.5 ± 4.2 | kcal/mol | Ther | Lee and Squires, 1986 | gas phase; Between SiH4, tBuOH; value altered from reference due to change in acidity scale; B |
By formula: Ni+ + C6H6 = (Ni+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 58.1 ± 2.6 | kcal/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kcal/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
58.1 (+2.5,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
Gas phase ion energetics data
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, 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
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
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
View reactions leading to C6H6+ (ion structure unspecified)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
IE (evaluated) | 9.24378 ± 0.00007 | eV | N/A | N/A | L |
Quantity | Value | Units | Method | Reference | Comment |
Proton affinity (review) | 179.3 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Quantity | Value | Units | Method | Reference | Comment |
Gas basicity | 173.4 | kcal/mol | N/A | Hunter and Lias, 1998 | HL |
Proton affinity at 298K
Proton affinity (kcal/mol) | Reference | Comment |
---|---|---|
178.4 | Aue, Guidoni, et al., 2000 | Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM |
Gas basicity at 298K
Gas basicity (review) (kcal/mol) | Reference | Comment |
---|---|---|
172.5 | Aue, Guidoni, et al., 2000 | Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM |
Ionization energy determinations
Appearance energy determinations
De-protonation reactions
C6H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 401.22 ± 0.50 | kcal/mol | G+TS | Davico, Bierbaum, et al., 1995 | gas phase; Revised per Ervin and DeTuro, 2002 change in NH3 acidity. Alecu, Gao, et al., 2007 using thermal methods, agrees with this BDE: 112.8±0.6; value altered from reference due to change in acidity scale; B |
ΔrH° | 401.16 ± 0.21 | kcal/mol | D-EA | Gunion, Gilles, et al., 1992 | gas phase; B |
ΔrH° | 400.7 ± 2.5 | kcal/mol | TDEq | Meot-ner and Sieck, 1986 | gas phase; B |
ΔrH° | 401. ± 10. | kcal/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | 398.0 ± 5.6 | kcal/mol | G+TS | Bohme and Young, 1971 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 392.40 ± 0.40 | kcal/mol | IMRE | Davico, Bierbaum, et al., 1995 | gas phase; Revised per Ervin and DeTuro, 2002 change in NH3 acidity. Alecu, Gao, et al., 2007 using thermal methods, agrees with this BDE: 112.8±0.6; value altered from reference due to change in acidity scale; B |
ΔrG° | 390.9 ± 2.0 | kcal/mol | TDEq | Meot-ner and Sieck, 1986 | gas phase; B |
ΔrG° | 390.1 ± 6.5 | kcal/mol | IMRB | Bartmess and McIver Jr., 1979 | gas phase; B |
ΔrG° | 389.2 ± 5.5 | kcal/mol | IMRB | Bohme and Young, 1971 | gas phase; B |
References
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, 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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Notes
Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, References
- Symbols used in this document:
AE Appearance energy Cp,gas Constant pressure heat capacity of gas 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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