Benzene

Formula: C₆H₆
Molecular weight: 78.1118
IUPAC Standard InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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:
- Benzene-D6
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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Other data available:
- Reaction thermochemistry data: reactions 51 to 99
- Gas Chromatography
- Fluid Properties
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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

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
Δ_fH°_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
Δ_fH°_gas	19.8	kcal/mol	N/A	Good and Smith, 1969	Value computed using Δ_fH_liquid° value of 49.0±0.5 kj/mol from Good and Smith, 1969 and Δ_vapH° value of 33.9 kj/mol from Prosen, Gilmont, et al., 1945.; DRB
Δ_fH°_gas	19.82 ± 0.12	kcal/mol	Ccb	Prosen, Gilmont, et al., 1945	Hf by Prosen, Johnson, et al., 1946; ALS
Δ_fH°_gas	19.1	kcal/mol	N/A	Landrieu, Baylocq, et al., 1929	Value computed using Δ_fH_liquid° value of 46.0 kj/mol from Landrieu, Baylocq, et al., 1929 and Δ_vapH° value of 33.9 kj/mol from Prosen, Gilmont, et al., 1945.; DRB

Constant pressure heat capacity of gas

C_p,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

C_p,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

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
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
Δ_fH°_liquid	12. ± 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
Δ_fH°_liquid	11.70 ± 0.13	kcal/mol	Ccb	Good and Smith, 1969	ALS
Δ_fH°_liquid	11.72 ± 0.12	kcal/mol	Ccb	Prosen, Gilmont, et al., 1945	Hf by Prosen, Johnson, et al., 1946; ALS
Δ_fH°_liquid	11.0	kcal/mol	Ccb	Landrieu, Baylocq, et al., 1929	ALS
Quantity	Value	Units	Method	Reference	Comment
Δ_cH°_liquid	-781. ± 4.	kcal/mol	AVG	N/A	Average of 9 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
S°_liquid	41.410	cal/mol*K	N/A	Oliver, Eaton, et al., 1948	DH
S°_liquid	41.90	cal/mol*K	N/A	Huffman, Parks, et al., 1930	Extrapolation below 90 K, 47.49 J/mol*K.; DH
Quantity	Value	Units	Method	Reference	Comment
S°_{solid,1 bar}	10.89	cal/mol*K	N/A	Ahlberg, Blanchard, et al., 1937	DH

Constant pressure heat capacity of liquid

C_p,liquid (cal/mol*K)	Temperature (K)	Reference	Comment
32.431	298.15	Grolier, Roux-Desgranges, et al., 1993	DH
32.48	298.5	Czarnota, 1991	p = 0.1 MPa. Cp values given for the pressure range 0.1 to 68.1 MPa.; DH
32.414	298.15	Lainez, Rodrigo, et al., 1989	DH
32.177	298.15	Shiohama, Ogawa, et al., 1988	DH
32.445	298.15	Grolier, Roux-Desgranges, et al., 1987	DH
32.173	293.15	Kalali, Kohler, et al., 1987	T = 293.15, 313.15 K.; DH
32.4348	298.15	Tanaka, 1987	DH
33.44	322.05	Naziev, Bashirov, et al., 1986	T = 322.05, 351.15 K. p = 0.1 MPa. Unsmoothed experimental datum given as 1.7915 kJ/kg*K.; DH
32.84	303.15	Reddy, 1986	T = 303.15, 313.15 K.; DH
32.519	298.15	Ogawa and Murakami, 1985	DH
32.4374	298.15	Tanaka, 1985	DH
32.562	298.15	Gorbunova, Simonov, et al., 1983	T = 283.78 to 348.47 K. Cp = 1.3943 - 5.857x10-4T + 5.89x10-6T2 kJ/kg*K. Cp value calculated from equation.; DH
32.62	300.	Gorbunova, Grigoriev, et al., 1982	T = 280 to 353 K. Data also given by equation.; DH
32.43	298.15	Grolier, Inglese, et al., 1982	T = 298.15 K.; DH
32.443	298.15	Tanaka, 1982	Temperatures 293.15, 298.15, 303.15 K.; DH
32.409	298.15	Wilhelm, Faradjzadeh, et al., 1982	DH
31.93	293.15	Atalla, El-Sharkawy, et al., 1981	DH
32.481	298.15	Vesely, Zabransky, et al., 1979	DH
32.412	298.15	Grolier, Wilhelm, et al., 1978	DH
32.481	298.15	Vesely, Svoboda, et al., 1977	T = 298 to 318 K.; DH
32.409	298.15	Wilhelm, Grolier, et al., 1977	DH
32.447	298.15	Fortier, Benson, et al., 1976	DH
32.4474	298.15	Fortier and Benson, 1976	DH
32.43	298.15	Rajagopal and Subrahmanyam, 1974	T = 298.15 to 323.15 K.; DH
32.10	298.	Deshpande and Bhatagadde, 1971	T = 298 to 318 K.; DH
32.48	298.15	Hyder Khan and Subrahmanyam, 1971	T = 298; 313 K.; DH
32.48	298.	Subrahmanyam and Khan, 1969	DH
32.36	298.	Recko, 1968	T = 24 to 40°C, equation only.; DH
31.1	298.	Pacor, 1967	DH
32.17	293.	Rastorguev and Ganiev, 1967	T = 293 to 353 K.; DH
32.337	300.	Findenegg, Gruber, et al., 1965	DH
32.261	298.	Rabinovich and Nikolaev, 1962	T = 10 to 35°C.; DH
32.29	316.	Swietoslawski and Zielenkiewicz, 1960	Mean value 21 to 66°C.; DH
32.60	303.	Duff and Everett, 1956	T = 303 to 353 K.; DH
32.321	298.	Staveley, Tupman, et al., 1955	T = 288 to 347 K.; DH
7.60	293.	Sieg, Crtzen, et al., 1951	DH
32.519	298.15	Oliver, Eaton, et al., 1948	T = 13 to 337 K.; DH
28.4	295.	Tschamler, 1948	DH
31.91	298.	Kurbatov, 1947	T = 9 to 80°C, mean Cp, five temperatures.; DH
32.50	298.1	Zhdanov, 1941	T = 8 to 46°C.; DH
32.371	298.2	Burlew, 1940	T = 281 to 353 K.; DH
31.41	287.8	Kolosovskii and Udovenko, 1934	DH
31.41	287.8	de Kolossowsky and Udowenko, 1933	DH
31.41	298.15	Ferguson and Miller, 1933	T = 293 to 323 K. Data calculated from equation.; DH
32.29	298.1	Richards and Wallace, 1932	T = 293 to 333 K.; DH
34.314	323.15	Fiock, Ginnings, et al., 1931	T = 50 to 110°C.; DH
32.29	300.0	Huffman, Parks, et al., 1930	T = 93 to 300 K. Value is unsmoothed experimental datum.; DH
31.60	298.	Andrews, Lynn, et al., 1926	T = -18 to 110°C.; DH
31.81	293.2	Williams and Daniels, 1925	T = 20 to 60°C.; DH
32.00	303.	Willams and Daniels, 1924	T = 303 to 333 K. Equation only.; DH
32.79	298.	Dejardin, 1919	T = 24 to 50°C.; DH
31.91	298.	von Reis, 1881	T = 292 to 364 K.; DH

Constant pressure heat capacity of solid

C_p,solid (cal/mol*K)	Temperature (K)	Reference	Comment
11.44	90.	Ahlberg, Blanchard, et al., 1937	T = 4 to 93 K.; DH
23.4	223.9	Aoyama and Kanda, 1935	T = 82 to 224 K. Value is unsmoothed experimental datum.; DH
28.30	273.	Maass and Walbauer, 1925	T = 93 to 273 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity	Value	Units	Method	Reference	Comment
T_boil	353.3 ± 0.1	K	AVG	N/A	Average of 147 out of 183 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_fus	278.64 ± 0.08	K	AVG	N/A	Average of 57 out of 69 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_triple	278.5 ± 0.6	K	AVG	N/A	Average of 9 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
T_c	562.0 ± 0.8	K	AVG	N/A	Average of 36 out of 41 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
P_c	48.3 ± 0.4	atm	AVG	N/A	Average of 24 out of 26 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
V_c	0.25 ± 0.03	l/mol	AVG	N/A	Average of 6 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
ρ_c	3.9 ± 0.2	mol/l	AVG	N/A	Average of 12 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_vapH°	8.10 ± 0.03	kcal/mol	AVG	N/A	Average of 10 out of 11 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_subH°	10.6	kcal/mol	TE,ME	Kruif, 1980	Based on data from 183. to 197. K.; AC

Enthalpy of vaporization

Δ_vapH (kcal/mol)	Temperature (K)	Method	Reference	Comment
7.342	353.3	N/A	Majer and Svoboda, 1985
7.93	320.	N/A	Lubomska, Banas, et al., 2002	Based on data from 305. to 345. K.; AC
8.51	258. to 313.	GC	Liu and Dickhut, 1994	AC
8.01	311.	EB	Ambrose, Ewing, et al., 1990	Based on data from 296. to 377. K.; AC
7.98	307.	C	Dong, Lin, et al., 1988	AC
7.91	314.	C	Dong, Lin, et al., 1988	AC
7.74	324.	C	Dong, Lin, et al., 1988	AC
7.62	332.	C	Dong, Lin, et al., 1988	AC
7.50	344.	C	Dong, Lin, et al., 1988	AC
7.31	353.	C	Dong, Lin, et al., 1988	AC
8.22	294.	A	Stephenson and Malanowski, 1987	Based on data from 279. to 377. K.; AC
7.53	368.	A	Stephenson and Malanowski, 1987	Based on data from 353. to 422. K.; AC
7.22	435.	A	Stephenson and Malanowski, 1987	Based on data from 420. to 502. K.; AC
7.24	516.	A	Stephenson and Malanowski, 1987	Based on data from 501. to 562. K.; AC
7.36	352.	N/A	Natarajan, 1983	AC
7.29	361.	N/A	Natarajan, 1983	AC
7.22	366.	N/A	Natarajan, 1983	AC
8.44	343.	N/A	Tsonopoulos and Wilson, 1983	Based on data from 313. to 373. K.; AC
7.4	350.	N/A	Rao and Viswanath, 1977	AC
7.89 ± 0.02	313.	C	Svoboda, Veselý, et al., 1973	AC
7.70 ± 0.02	328.	C	Svoboda, Veselý, et al., 1973	AC
7.60 ± 0.02	333.	C	Svoboda, Veselý, et al., 1973	AC
7.50 ± 0.02	343.	C	Svoboda, Veselý, et al., 1973	AC
7.39 ± 0.02	353.	C	Svoboda, Veselý, et al., 1973	AC
7.79 ± 0.1	313.	DSC	Mita, Imai, et al., 1971	AC
7.8 ± 0.1	328.	DSC	Mita, Imai, et al., 1971	AC
7.55 ± 0.1	345.	DSC	Mita, Imai, et al., 1971	AC
8.15	299.	N/A	Forziati, Norris, et al., 1949	Based on data from 284. to 354. K.; AC
8.15	293.	N/A	Yarym-Agaev, Fedos'ev, et al., 1949	AC
8.15	297.	N/A	Thomson, 1946	Based on data from 282. to 354. K.; AC
7.46	294.	N/A	Scott and Brickwedde, 1945	AC
8.15	303.	MM	Willingham, Taylor, et al., 1945	Based on data from 288. to 354. K.; AC
7.98	313.	EB	Smith, 1941	Based on data from 298. to 373. K.; AC
8.25	288.	N/A	Stuckey and Saylor, 1940	Based on data from 273. to 348. K.; AC

Enthalpy of vaporization

Δ_vapH = A exp(-αT_r) (1 − T_r)^β
Δ_vapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
T_r = reduced temperature (T / T_c)

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Temperature (K)	293. to 469.
A (kcal/mol)	11.33
α	0.1231
β	0.3602
T_c (K)	562.1
Reference	Majer and Svoboda, 1985

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
333.4 to 373.5	4.72012	1660.652	-1.461	Eon, Pommier, et al., 1971	Coefficents calculated by NIST from author's data.
297.9 to 318.	0.14020	39.165	-261.236	Deshpande and Pandya, 1967	Coefficents calculated by NIST from author's data.
421.56 to 554.8	4.59791	1701.073	20.806	Kalafati, Rasskazov, et al., 1967	Coefficents calculated by NIST from author's data.
287.70 to 354.07	4.01243	1203.835	-53.226	Williamham, Taylor, et al., 1945

Enthalpy of sublimation

Δ_subH (kcal/mol)	Temperature (K)	Method	Reference	Comment
9.97	258. to 273.	N/A	Liu and Dickhut, 1994	AC
10.8	264.	A	Stephenson and Malanowski, 1987	Based on data from 223. to 279. K. See also Ha, Morrison, et al., 1976.; AC
10.8	278.	N/A	Hessler, 1984	AC
12.9 ± 0.2	193.	N/A	De Kruif and Van Ginkel, 1977	AC
11.8 ± 0.1	193.	N/A	De Kruif and Van Ginkel, 1977	AC
10.9	279.	MM	Jackowski, 1974	Based on data from 221. to 268. K.; AC
10.5	261.	N/A	Jones, 1960	AC
10.3	229.	N/A	Jones, 1960	AC
10.7	279.	N/A	Milazzo, 1956	AC
11.1	282.	A	Stull, 1947	Based on data from 263. to 270. K.; AC
9.2	303.	V	Wolf and Weghofer, 1938	ALS
10.7	273.	N/A	de Boer, 1936	See also Jackowski, 1974.; AC
10.3	226.	A	Mündel, 1913	Based on data from 214. to 238. K.; AC

Enthalpy of fusion

Δ_fusH (kcal/mol)	Temperature (K)	Method	Reference	Comment
2.3581	278.69	N/A	Oliver, Eaton, et al., 1948	DH
2.370	278.65	N/A	Ziegler and Andrews, 1942	DH
2.36	278.7	C	Domalski and Hearing, 1996	See also Andrews, Lynn, et al., 1926 and Ziegler and Andrews, 1942.; AC
2.223	279.1	N/A	Smith, 1979	DH
2.139	278.8	N/A	Pacor, 1967	DH
2.375	278.6	N/A	Tschamler, 1948	DH
2.343	278.6	N/A	Huffman, Parks, et al., 1930	DH
2.360	278.55	N/A	Andrews, Lynn, et al., 1926	DH
2.3901	278.64	N/A	Maass and Walbauer, 1925	DH

Entropy of fusion

Δ_fusS (cal/mol*K)	Temperature (K)	Reference	Comment
8.461	278.69	Oliver, Eaton, et al., 1948	DH
8.506	278.65	Ziegler and Andrews, 1942	DH
7.96	279.1	Smith, 1979	DH
7.67	278.8	Pacor, 1967	DH
8.411	278.6	Huffman, Parks, et al., 1930	DH
8.48	278.55	Andrews, Lynn, et al., 1926	DH
8.58	278.64	Maass and Walbauer, 1925	DH

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, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

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

+ Benzene = ( • Benzene )

By formula: Cl^- + C₆H₆ = (Cl^- • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	6.00 ± 0.46	kcal/mol	N/A	Tschurl, Ueberfluss, et al., 2007	gas phase; B
Δ_rH°	9.4 ± 2.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	9.90	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M
Δ_rH°	8.7	kcal/mol	PHPMS	Paul and Kebarle, 1991	gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Δ_rH°	10.4	kcal/mol	PHPMS	Sunner, Nishizawa, et al., 1981	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	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
Δ_rS°	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
Δ_rS°	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
Δ_rG°	4.0 ± 2.6	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	3.8 ± 1.6	kcal/mol	IMRE	Chowdhury and Kebarle, 1986	gas phase; B
Δ_rG°	4.8 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M
Δ_rG°	3.80	kcal/mol	IMRE	French, Ikuta, et al., 1982	gas phase; B

Free energy of reaction

Δ_rG° (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^- + = Benzene

By formula: C₆H₅^- + H⁺ = C₆H₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rH°	401.16 ± 0.21	kcal/mol	D-EA	Gunion, Gilles, et al., 1992	gas phase; B
Δ_rH°	400.7 ± 2.5	kcal/mol	TDEq	Meot-ner and Sieck, 1986	gas phase; B
Δ_rH°	401. ± 10.	kcal/mol	CIDT	Graul and Squires, 1990	gas phase; B
Δ_rH°	398.0 ± 5.6	kcal/mol	G+TS	Bohme and Young, 1971	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	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
Δ_rG°	390.9 ± 2.0	kcal/mol	TDEq	Meot-ner and Sieck, 1986	gas phase; B
Δ_rG°	390.1 ± 6.5	kcal/mol	IMRB	Bartmess and McIver Jr., 1979	gas phase; B
Δ_rG°	389.2 ± 5.5	kcal/mol	IMRB	Bohme and Young, 1971	gas phase; B

C₆H₆⁺ + Benzene = (C₆H₆⁺ • Benzene )

By formula: C₆H₆⁺ + C₆H₆ = (C₆H₆⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14. ± 8.	kcal/mol	AVG	N/A	Average of 7 out of 10 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	28.8	cal/mol*K	PHPMS	Hiraoka, Fujimaki, et al., 1991	gas phase; M
Δ_rS°	27.	cal/mol*K	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M
Δ_rS°	23.	cal/mol*K	HPMS	Field, Hamlet, et al., 1969	gas phase; M

+ Benzene = ( • Benzene )

By formula: Li⁺ + C₆H₆ = (Li⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	38.5 ± 3.2	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD
Δ_rH°	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
Δ_rH°	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
Δ_rS°	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
Δ_rG°	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

+ Benzene = ( • Benzene )

By formula: Br^- + C₆H₆ = (Br^- • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.0 ± 2.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.0	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	17.	cal/mol*K	N/A	Paul and Kebarle, 1991	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.5 ± 1.0	kcal/mol	IMRE	Paul and Kebarle, 1991	gas phase; B
Δ_rG°	3.9 ± 2.6	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
0.0	423.	PHPMS	Paul and Kebarle, 1991	gas phase; Entropy change calculated or estimated; M

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Na⁺ • C₆H₆) + C₆H₆ = (Na⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	20. ± 1.	kcal/mol	AVG	N/A	Average of 7 values; Individual data points

+ Benzene = ( • Benzene )

By formula: Na⁺ + C₆H₆ = (Na⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	22.8 ± 1.4	kcal/mol	CIDC	Amicangelo and Armentrout, 2001	Anchor NH3=24.41; RCD
Δ_rH°	21.1 ± 1.2	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD
Δ_rH°	21.1 ± 1.1	kcal/mol	CIDT	Armentrout and Rodgers, 2000	RCD
Δ_rH°	28.0	kcal/mol	HPMS	Guo, Purnell, et al., 1990	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	31.2	cal/mol*K	HPMS	Guo, Purnell, et al., 1990	gas phase; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
15.7	298.	IMRE	McMahon and Ohanessian, 2000	Anchor alanine=39.89; RCD

C₉H₁₃N⁺ + Benzene = (C₉H₁₃N⁺ • Benzene )

By formula: C₉H₁₃N⁺ + C₆H₆ = (C₉H₁₃N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	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

Δ_rG° (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

C₇H₉N⁺ + Benzene = (C₇H₉N⁺ • Benzene )

By formula: C₇H₉N⁺ + C₆H₆ = (C₇H₉N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	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
Δ_rG°	4.6	kcal/mol	PHPMS	Meot-Ner (Mautner) and El-Shall, 1986	gas phase; Entropy change calculated or estimated; M

C₈H₁₁N⁺ + Benzene = (C₈H₁₁N⁺ • Benzene )

By formula: C₈H₁₁N⁺ + C₆H₆ = (C₈H₁₁N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	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
Δ_rG°	2.2	kcal/mol	PHPMS	Meot-Ner (Mautner) and El-Shall, 1986	gas phase; Entropy change calculated or estimated; M

C₁₀H₁₀Fe⁺ + Benzene = (C₁₀H₁₀Fe⁺ • Benzene )

By formula: C₁₀H₁₀Fe⁺ + C₆H₆ = (C₁₀H₁₀Fe⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.	kcal/mol	PHPMS	Meot-Ner (Mautner), 1989	gas phase; Entropy change calculated or estimated, Δ_rH<, DG<; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.	cal/mol*K	N/A	Meot-Ner (Mautner), 1989	gas phase; Entropy change calculated or estimated, Δ_rH<, DG<; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
3.0	252.	PHPMS	Meot-Ner (Mautner), 1989	gas phase; Entropy change calculated or estimated, Δ_rH<, DG<; M

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Co⁺ • C₆H₆) + C₆H₆ = (Co⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	39.9 ± 3.3	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.8	cal/mol*K	SIDT	Kemper, Bushnell, et al., 1993	gas phase; Δ_rS(490 K); M

Enthalpy of reaction

Δ_rH° (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; Δ_rS(490 K); M

C₇H₈⁺ + Benzene = (C₇H₈⁺ • Benzene )

By formula: C₇H₈⁺ + C₆H₆ = (C₇H₈⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.2	kcal/mol	MPI	Ernstberger, Krause, et al., 1990	gas phase; M
Δ_rH°	5.5	kcal/mol	PI	Ruhl, Bisling, et al., 1986	gas phase; from vIP of perpendicular dimer; M
Δ_rH°	12.4	kcal/mol	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.	cal/mol*K	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M

C₂H₇O⁺ + Benzene = (C₂H₇O⁺ • Benzene )

By formula: C₂H₇O⁺ + C₆H₆ = (C₂H₇O⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	21.	kcal/mol	PHPMS	Deakyne and Meot-Ner (Mautner), 1985	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.	cal/mol*K	N/A	Deakyne and Meot-Ner (Mautner), 1985	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (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

( • Benzene • ) + Benzene = ( • 2 Benzene • )

By formula: (K⁺ • C₆H₆ • H₂O) + C₆H₆ = (K⁺ • 2C₆H₆ • H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	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

( • 2 • Benzene ) + = ( • 3 • Benzene )

By formula: (K⁺ • 2H₂O • C₆H₆) + H₂O = (K⁺ • 3H₂O • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	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

( • • Benzene ) + = ( • 2 • Benzene )

By formula: (K⁺ • H₂O • C₆H₆) + H₂O = (K⁺ • 2H₂O • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	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

+ Benzene = ( • Benzene )

By formula: I^- + C₆H₆ = (I^- • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	6.1 ± 2.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	9.1 ± 1.0	kcal/mol	TDAs	Caldwell, Masucci, et al., 1989	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	14.2	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.8 ± 2.6	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

C₃H₃⁺ + Benzene = (C₃H₃⁺ • Benzene )

By formula: C₃H₃⁺ + C₆H₆ = (C₃H₃⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.0	kcal/mol	HPMS	Field, Hamlet, et al., 1969	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	9.	cal/mol*K	HPMS	Field, Hamlet, et al., 1969	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.	kcal/mol	HPMS	Field, Hamlet, et al., 1969	gas phase; Entropy change is questionable; M

( • • 2 Benzene ) + = ( • 2 • 2 Benzene )

By formula: (K⁺ • H₂O • 2C₆H₆) + H₂O = (K⁺ • 2H₂O • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	29.4	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; From thermochemical cycle(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M

(C₆H₆⁺ • 2 Benzene ) + Benzene = (C₆H₆⁺ • 3 Benzene )

By formula: (C₆H₆⁺ • 2C₆H₆) + C₆H₆ = (C₆H₆⁺ • 3C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.0	kcal/mol	PHPMS	Hiraoka, Fujimaki, et al., 1991	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.	cal/mol*K	N/A	Hiraoka, Fujimaki, et al., 1991	gas phase; Entropy change calculated or estimated; M

( • Benzene • 2) + Benzene = ( • 2 Benzene • 2)

By formula: (K⁺ • C₆H₆ • 2H₂O) + C₆H₆ = (K⁺ • 2C₆H₆ • 2H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	33.7	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; switching reaction(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M

+ Benzene = ( • Benzene )

By formula: Cr⁺ + C₆H₆ = (Cr⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	40.2	kcal/mol	MID	Lin, Chen, et al., 1997	RCD
Δ_rH°	39.2 ± 3.3	kcal/mol	RAK	Lin and Dunbar, 1997	RCD
Δ_rH°	40.6 ± 2.4	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • 2 Benzene ) + = ( • • 2 Benzene )

By formula: (K⁺ • 2C₆H₆) + H₂O = (K⁺ • H₂O • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	26.1	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; switching reaction(K+ 2H2O)C6H6; Searles and Kebarle, 1969; M

( • Benzene ) + = ( • • Benzene )

By formula: (K⁺ • C₆H₆) + H₂O = (K⁺ • H₂O • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	29.9	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; switching reaction(K+ C6H6)C6H6; Searles and Kebarle, 1969; M

( • 2) + Benzene = ( • Benzene • 2)

By formula: (K⁺ • 2H₂O) + C₆H₆ = (K⁺ • C₆H₆ • 2H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	24.3	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; switching reaction(K+)3H2O; Searles and Kebarle, 1969; M

( • 3) + Benzene = ( • Benzene • 3)

By formula: (K⁺ • 3H₂O) + C₆H₆ = (K⁺ • C₆H₆ • 3H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	27.6	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; switching reaction(K+)4H2O; Searles and Kebarle, 1969; M

( • ) + Benzene = ( • Benzene • )

By formula: (K⁺ • H₂O) + C₆H₆ = (K⁺ • C₆H₆ • H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	27.1	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; switching reaction(K+)2H2O; Searles and Kebarle, 1969; M

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Cr⁺ • C₆H₆) + C₆H₆ = (Cr⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	50.7 ± 9.1	kcal/mol	RAK	Lin and Dunbar, 1997	RCD
Δ_rH°	55.4 ± 4.3	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

+ Benzene = ( • Benzene )

By formula: F^- + C₆H₆ = (F^- • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.5	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	9.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1987	gas phase; B

+ Benzene = ( • Benzene )

By formula: Mn⁺ + C₆H₆ = (Mn⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	34.4	kcal/mol	MID	Lin, Chen, et al., 1997	RCD
Δ_rH°	31.8 ± 2.2	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

+ Benzene = ( • Benzene )

By formula: V⁺ + C₆H₆ = (V⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	>55.	kcal/mol	RAK	Gapeev and Dunbar, 2002	RCD
Δ_rH°	55.9 ± 2.4	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

+ Benzene = ( • Benzene )

By formula: Fe⁺ + C₆H₆ = (Fe⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	47.1	kcal/mol	RAK	Gapeev and Dunbar, 2002	RCD
Δ_rH°	49.5 ± 2.9	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

+ Benzene = ( • Benzene )

By formula: Ti⁺ + C₆H₆ = (Ti⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	50.9	kcal/mol	RAK	Gapeev and Dunbar, 2002	RCD
Δ_rH°	61.9 ± 2.2	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (K⁺ • C₆H₆) + C₆H₆ = (K⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.1 ± 1.7	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD
Δ_rH°	18.8	kcal/mol	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	33.9	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M

C₄H₉⁺ + Benzene = (C₄H₉⁺ • Benzene )

By formula: C₄H₉⁺ + C₆H₆ = (C₄H₉⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	22.	kcal/mol	PHPMS	Sen Sharma, Ikuta, et al., 1982	gas phase; forms protonated t-butylbenzene; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	49.	cal/mol*K	PHPMS	Sen Sharma, Ikuta, et al., 1982	gas phase; forms protonated t-butylbenzene; M

(C₆H₆⁺ • Benzene ) + Benzene = (C₆H₆⁺ • 2 Benzene )

By formula: (C₆H₆⁺ • C₆H₆) + C₆H₆ = (C₆H₆⁺ • 2C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.8 ± 0.5	kcal/mol	PHPMS	Hiraoka, Fujimaki, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.8	cal/mol*K	PHPMS	Hiraoka, Fujimaki, et al., 1991	gas phase; M

+ Benzene = ( • Benzene )

By formula: K⁺ + C₆H₆ = (K⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.5 ± 0.9	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD
Δ_rH°	19.2	kcal/mol	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.6	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M

C₆H₇N⁺ + Benzene = (C₆H₇N⁺ • Benzene )

By formula: C₆H₇N⁺ + C₆H₆ = (C₆H₇N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.9	kcal/mol	PHPMS	Meot-Ner (Mautner) and El-Shall, 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.6	cal/mol*K	PHPMS	Meot-Ner (Mautner) and El-Shall, 1986	gas phase; M

C₁₁H₁₀⁺ + Benzene = (C₁₁H₁₀⁺ • Benzene )

By formula: C₁₁H₁₀⁺ + C₆H₆ = (C₁₁H₁₀⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.0	kcal/mol	PHPMS	El-Shall and Meot-Ner (Mautner), 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.0	cal/mol*K	PHPMS	El-Shall and Meot-Ner (Mautner), 1987	gas phase; M

C₆H₅Cl⁺ + Benzene = (C₆H₅Cl⁺ • Benzene )

By formula: C₆H₅Cl⁺ + C₆H₆ = (C₆H₅Cl⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.0	kcal/mol	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.	cal/mol*K	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M

C₉H₁₂⁺ + Benzene = (C₉H₁₂⁺ • Benzene )

By formula: C₉H₁₂⁺ + C₆H₆ = (C₉H₁₂⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	10.6	kcal/mol	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.	cal/mol*K	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M

+ Benzene = ( • Benzene )

By formula: NO^- + C₆H₆ = (NO^- • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Fe⁺ • C₆H₆) + C₆H₆ = (Fe⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	44.7 ± 3.8	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Ti⁺ • C₆H₆) + C₆H₆ = (Ti⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	60.5 ± 4.3	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Mn⁺ • C₆H₆) + C₆H₆ = (Mn⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	48.5 ± 3.8	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Ni⁺ • C₆H₆) + C₆H₆ = (Ni⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	35.1 ± 2.9	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Cu⁺ • C₆H₆) + C₆H₆ = (Cu⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	37.0 ± 2.9	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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 Benzene ) + Benzene = 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
Δ_rH°	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

+ Benzene = ( • Benzene )

By formula: Ni⁺ + C₆H₆ = (Ni⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	58.1 ± 2.6	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

Henry's Law data

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, Vibrational and/or electronic energy levels, References, Notes

Data compiled by: Rolf Sander

Henry's Law constant (water solution)

k_H(T) = k°_H exp(d(ln(k_H))/d(1/T) ((1/T) - 1/(298.15 K)))
k°_H = Henry's law constant for solubility in water at 298.15 K (mol/(kg*bar))
d(ln(k_H))/d(1/T) = Temperature dependence constant (K)

k°_H (mol/(kg*bar))	d(ln(k_H))/d(1/T) (K)	Method	Reference	Comment
0.18		M	N/A	missing citation also measured solubilities in salt solutions.
0.16	4100.	L	N/A
0.21	3600.	M	N/A
0.21		M	N/A
0.18		X	N/A	Value given here as cited in missing citation.
0.17		M	N/A
0.19	3800.	M	N/A
0.17	3900.	X	N/A
0.18		Q	N/A	missing citation give several references for the Henry's law constants but don't assign them to specific species.
0.16	4300.	X	N/A
0.18	3200.	X	N/A
0.18	2200.	X	N/A
0.18	4000.	X	Leighton and Calo, 1981
0.18		L	N/A
0.12	5300.	X	N/A
0.19	4300.	X	N/A
0.18		M	Mackay, Shiu, et al., 1979
0.18		T	Mackay, Shiu, et al., 1979
0.18		V	N/A
0.18		M	N/A
0.22	4200.	M	N/A
0.16	4500.	M	N/A
0.18		V	Bohon and Claussen, 1951

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

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

IE (eV)	Method	Reference	Comment
9.24384 ± 0.00006	TE	Nemeth, Selzle, et al., 1993	LL
9.24372 ± 0.00005	TE	Chewter, Sander, et al., 1987	LBLHLM
9.20	EI	Stahl and Maquin, 1984	LBLHLM
9.2459 ± 0.0002	S	Grubb, Whetten, et al., 1984	LBLHLM
9.23 ± 0.03	EI	Arimura and Yoshikawa, 1984	LBLHLM
9.25	PE	Klasinc, Kovac, et al., 1983	LBLHLM
9.23	PE	Cetinkaya, Lappert, et al., 1983	LBLHLM
9.25	PE	Kimura, Katsumata, et al., 1981	LLK
9.240 ± 0.002	LS	Duncan, Dietz, et al., 1981	LLK
9.44	EI	Clare and Sowerby, 1981	LLK
9.25	PE	Bieri and Asbrink, 1980	LLK
9.22	PE	Sell, Mintz, et al., 1978	LLK
9.24	PE	Mattsson, Karlsson, et al., 1977	LLK
9.25 ± 0.02	PE	Bieri, Burger, et al., 1977	LLK
9.25 ± 0.07	EI	Selim, 1976	LLK
9.24	PE	Behan, Johnstone, et al., 1976	LLK
9.70	EI	Baldwin, Loudon, et al., 1976	LLK
9.25	CTS	Pitt, 1973	LLK
9.2 ± 0.1	EI	Tajima, Shimizu, et al., 1972	LLK
9.26 ± 0.06	EI	Finney and Harrison, 1972	LLK
9.27	PE	Chizhov, Kleimenov, et al., 1972	LLK
9.24 ± 0.01	PI	Sergeev, Akopyan, et al., 1970	RDSH
9.25 ± 0.01	PI	Demeo and El-Sayed, 1970	RDSH
9.36 ± 0.05	EI	Buchs, 1970	RDSH
9.241 ± 0.001	PE	Asbrink, Lindholm, et al., 1970	RDSH
9.241	TE	Peatman, Borne, et al., 1969	RDSH
9.24 ± 0.01	PE	Dewar and Worley, 1969	RDSH
9.25 ± 0.01	PI	Momigny, Goffart, et al., 1968	RDSH
9.20 ± 0.04	EI	Bock, Seidl, et al., 1968	RDSH
9.24	PE	Baker, May, et al., 1968	RDSH
9.25	PE	Baker, Brundle, et al., 1968	RDSH
9.25 ± 0.02	PE	Clark and Frost, 1967	RDSH
9.26 ± 0.02	EI	Nounou, 1966	RDSH
9.246 ± 0.005	PI	Brehm, 1966	RDSH
9.241 ± 0.006	PI	Nicholson, 1965	RDSH
9.24 ± 0.01	PI	Dibeler and Reese, 1964	RDSH
9.25	PE	Al-Joboury and Turner, 1964	RDSH
9.2	PI	Terenin, 1961	RDSH
9.248	S	El-Sayed, Kaaba, et al., 1961	RDSH
9.247 ± 0.002	S	Wilkinson, 1956	RDSH
9.25 ± 0.01	PI	Watanabe, 1954	RDSH
9.8 ± 0.1	EI	Hustrulid, Kusch, et al., 1938	RDSH
9.242 ± 0.005	S	Price and Wood, 1935	RDSH
9.23	PE	Howell, Goncalves, et al., 1984	Vertical value; LBLHLM
9.25	PE	Kovac, Mohraz, et al., 1980	Vertical value; LLK
9.25	PE	Kaim, Tesmann, et al., 1980	Vertical value; LLK
9.22	PE	Sell and Kupperman, 1978	Vertical value; LLK
9.23	PE	Kobayashi, 1978	Vertical value; LLK
9.3	PE	Klasinc, Novak, et al., 1978	Vertical value; LLK
9.24 ± 0.02	PE	Schmidt, 1977	Vertical value; LLK
9.25 ± 0.05	PE	Gower, Kane-Maguire, et al., 1977	Vertical value; LLK
9.24	PE	Bock, Kaim, et al., 1977	Vertical value; LLK
9.24	PE	Clar and Schmidt, 1976	Vertical value; LLK
9.23	PE	Kobayashi and Nagakura, 1975	Vertical value; LLK
9.24	PE	Bischof, Dewar, et al., 1974	Vertical value; LLK
9.24	PE	Schafer and Schweig, 1972	Vertical value; LLK
9.25 ± 0.03	PE	Klessinger, 1972	Vertical value; LLK
9.24	PE	Bock, Wagner, et al., 1972	Vertical value; LLK
9.2	PE	Carlson and Anderson, 1971	Vertical value; LLK
9.24	PE	Bock and Fuss, 1971	Vertical value; LLK
9.24	PE	Gleiter, Heilbronner, et al., 1970	Vertical value; RDSH

Appearance energy determinations

Ion	AE (eV)	Other Products	Method	Reference	Comment
CH₃⁺	28.2 ± 0.2	?	EI	Olmsted, Street, et al., 1964	RDSH
C₂H₂⁺	19. ± 0.4	?	EI	Lifshitz and Reuben, 1969	RDSH
C₂H₂⁺	18.6	?	EI	Natalis and Franklin, 1965	RDSH
C₂H₂⁺	32.6 ± 0.2	?	EI	Olmsted, Street, et al., 1964	RDSH
C₂H₃⁺	19. ± 0.4	?	EI	Lifshitz and Reuben, 1969	RDSH
C₃H₃⁺	13.43	?	LS	Kuhlewind, Kiermeier, et al., 1986	LBLHLM
C₃H₃⁺	15.34 ± 0.06	C₃H₃	EI	Selim, 1976	LLK
C₃H₃⁺	16.90	C₃H₃	PE	Eland, Frey, et al., 1976	LLK
C₃H₃⁺	13.79	C₃H₃	PI	Rosenstock, Larkins, et al., 1973	LLK
C₃H₃⁺	14.7 ± 0.1	?	EI	Lifshitz and Reuben, 1969	RDSH
C₄H₂⁺	17.5 ± 0.3	?	EI	Lifshitz and Reuben, 1969	RDSH
C₄H₃⁺	18.48 ± 0.07	H+C₂H₂	EI	Selim, 1976	LLK
C₄H₃⁺	17.6 ± 0.1	?	EI	Lifshitz and Reuben, 1969	RDSH
C₄H₄⁺	13.40	C₂H₂	LS	Kuhlewind, Kiermeier, et al., 1986	T = 0K; LBLHLM
C₄H₄⁺	13.9 ± 0.1	C₂H₂	EI	Rosenstock, McCulloh, et al., 1977	LLK
C₄H₄⁺	14.17 ± 0.08	C₂H₂	PI	Rosenstock, McCulloh, et al., 1977	LLK
C₄H₄⁺	14.85	C₂H₂	PE	Eland, Frey, et al., 1976	LLK
C₄H₄⁺	13.85	C₂H₂	PI	Rosenstock, Larkins, et al., 1973	LLK
C₄H₄⁺	14.1	C₂H₂	EI	Hickling and Jennings, 1970	RDSH
C₄H₄⁺	14.5 ± 0.2	C₂H₂	EI	Lifshitz and Reuben, 1969	RDSH
C₅H₃⁺	15.7 ± 0.1	CH₃	EI	Lifshitz and Reuben, 1969	RDSH
C₆H⁺	29. ± 2.	?	EI	Lifshitz and Reuben, 1969	RDSH
C₆H₄⁺	12.93	H₂	LS	Kuhlewind, Kiermeier, et al., 1986	T = 0K; LBLHLM
C₆H₄⁺	14.14 ± 0.08	H₂	EI	Selim, 1976	LLK
C₆H₄⁺	12.94	H₂	PI	Rosenstock, Larkins, et al., 1973	LLK
C₆H₄⁺	14.04 ± 0.06	H₂	EI	Bentley, Johnstone, et al., 1973	LLK
C₆H₄⁺	14.09 ± 0.07	H₂	EI	Natalis and Franklin, 1965	RDSH
C₆H₅⁺	13.12 ± 0.05	H	EVAL	Klippenstein, Faulk, et al., 1993	T = 0K; LL
C₆H₅⁺	12.90	H	LS	Kuhlewind, Kiermeier, et al., 1986	T = 0K; LBLHLM
C₆H₅⁺	13.7 ± 0.1	H	EI	Rosenstock, McCulloh, et al., 1977	LLK
C₆H₅⁺	13.78 ± 0.08	H	PI	Rosenstock, McCulloh, et al., 1977	LLK
C₆H₅⁺	14.56 ± 0.07	H	EI	Selim, 1976	LLK
C₆H₅⁺	12.94	H	PI	Rosenstock, Larkins, et al., 1973	LLK
C₆H₅⁺	13.97 ± 0.06	H	EI	Bentley, Johnstone, et al., 1973	LLK
C₆H₅⁺	14.1 ± 0.1	H	EI	Gross, 1972	LLK
C₆H₅⁺	13.80 ± 0.03	H	PI	Sergeev, Akopyan, et al., 1970	RDSH
C₆H₅⁺	14.1 ± 0.1	H	EI	Lifshitz and Reuben, 1969	RDSH
C₆H₅⁺	13.8 ± 0.1	H	PI	Brehm, 1966	RDSH
C₆H₇₁^-43^-24⁺	14.2 ± 0.2	H₂	EI	Lifshitz and Reuben, 1969	RDSH

De-protonation reactions

C₆H₅^- + = Benzene

By formula: C₆H₅^- + H⁺ = C₆H₆

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rH°	401.16 ± 0.21	kcal/mol	D-EA	Gunion, Gilles, et al., 1992	gas phase; B
Δ_rH°	400.7 ± 2.5	kcal/mol	TDEq	Meot-ner and Sieck, 1986	gas phase; B
Δ_rH°	401. ± 10.	kcal/mol	CIDT	Graul and Squires, 1990	gas phase; B
Δ_rH°	398.0 ± 5.6	kcal/mol	G+TS	Bohme and Young, 1971	gas phase; B
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	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
Δ_rG°	390.9 ± 2.0	kcal/mol	TDEq	Meot-ner and Sieck, 1986	gas phase; B
Δ_rG°	390.1 ± 6.5	kcal/mol	IMRB	Bartmess and McIver Jr., 1979	gas phase; B
Δ_rG°	389.2 ± 5.5	kcal/mol	IMRB	Bohme and Young, 1971	gas phase; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compiled as indicated in comments:
RCD - Robert C. Dunbar
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

+ Benzene = ( • Benzene )

By formula: Ag⁺ + C₆H₆ = (Ag⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	37.3 ± 1.7	kcal/mol	CIDT	Rodgers and Armentrout, 2000	RCD
Δ_rH°	39.9 ± 4.5	kcal/mol	RAK	Ho, Yang, et al., 1997	RCD

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Ag⁺ • C₆H₆) + C₆H₆ = (Ag⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	39.9 ± 4.5	kcal/mol	RAK	Ho, Yang, et al., 1997	RCD

+ Benzene = ( • Benzene )

By formula: Al⁺ + C₆H₆ = (Al⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	35.1 ± 1.9	kcal/mol	RAK	Dunbar, Klippenstein, et al., 1996	RCD

+ Benzene = ( • Benzene )

By formula: Au⁺ + C₆H₆ = (Au⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	70.0	kcal/mol	IMRB	Schroeder, Hrusak, et al., 1995	RCD

+ Benzene = ( • Benzene )

By formula: Bi⁺ + C₆H₆ = (Bi⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	<35.5	kcal/mol	PDis	Willey, Yeh, et al., 1992	RCD

+ Benzene = ( • Benzene )

By formula: Br^- + C₆H₆ = (Br^- • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.0 ± 2.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.0	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	17.	cal/mol*K	N/A	Paul and Kebarle, 1991	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	2.5 ± 1.0	kcal/mol	IMRE	Paul and Kebarle, 1991	gas phase; B
Δ_rG°	3.9 ± 2.6	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
0.0	423.	PHPMS	Paul and Kebarle, 1991	gas phase; Entropy change calculated or estimated; M

CH₆N⁺ + Benzene = (CH₆N⁺ • Benzene )

By formula: CH₆N⁺ + C₆H₆ = (CH₆N⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	18.8	kcal/mol	PHPMS	Deakyne and Meot-Ner (Mautner), 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.1	cal/mol*K	PHPMS	Deakyne and Meot-Ner (Mautner), 1985	gas phase; M

C₂H₇O⁺ + Benzene = (C₂H₇O⁺ • Benzene )

By formula: C₂H₇O⁺ + C₆H₆ = (C₂H₇O⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	21.	kcal/mol	PHPMS	Deakyne and Meot-Ner (Mautner), 1985	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	25.	cal/mol*K	N/A	Deakyne and Meot-Ner (Mautner), 1985	gas phase; Entropy change calculated or estimated; M

Free energy of reaction

Δ_rG° (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

C₃H₃⁺ + Benzene = (C₃H₃⁺ • Benzene )

By formula: C₃H₃⁺ + C₆H₆ = (C₃H₃⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.0	kcal/mol	HPMS	Field, Hamlet, et al., 1969	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	9.	cal/mol*K	HPMS	Field, Hamlet, et al., 1969	gas phase; Entropy change is questionable; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	6.	kcal/mol	HPMS	Field, Hamlet, et al., 1969	gas phase; Entropy change is questionable; M

C₃H₉Si⁺ + Benzene = (C₃H₉Si⁺ • Benzene )

By formula: C₃H₉Si⁺ + C₆H₆ = (C₃H₉Si⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	23.9	kcal/mol	PHPMS	Wojtyniak and Stone, 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	34.7	cal/mol*K	PHPMS	Wojtyniak and Stone, 1986	gas phase; M

C₃H₁₀N⁺ + Benzene = (C₃H₁₀N⁺ • Benzene )

By formula: C₃H₁₀N⁺ + C₆H₆ = (C₃H₁₀N⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.9	kcal/mol	PHPMS	Deakyne and Meot-Ner (Mautner), 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.7	cal/mol*K	PHPMS	Deakyne and Meot-Ner (Mautner), 1985	gas phase; M

C₄H₄S⁺ + Benzene = (C₄H₄S⁺ • Benzene )

By formula: C₄H₄S⁺ + C₆H₆ = (C₄H₄S⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	13.	kcal/mol	HPMS	Field, Hamlet, et al., 1969	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	23.	cal/mol*K	HPMS	Field, Hamlet, et al., 1969	gas phase; M

C₄H₉⁺ + Benzene = (C₄H₉⁺ • Benzene )

By formula: C₄H₉⁺ + C₆H₆ = (C₄H₉⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	22.	kcal/mol	PHPMS	Sen Sharma, Ikuta, et al., 1982	gas phase; forms protonated t-butylbenzene; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	49.	cal/mol*K	PHPMS	Sen Sharma, Ikuta, et al., 1982	gas phase; forms protonated t-butylbenzene; M

C₆H₅Cl⁺ + Benzene = (C₆H₅Cl⁺ • Benzene )

By formula: C₆H₅Cl⁺ + C₆H₆ = (C₆H₅Cl⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.0	kcal/mol	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.	cal/mol*K	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M

C₆H₆⁺ + Benzene = (C₆H₆⁺ • Benzene )

By formula: C₆H₆⁺ + C₆H₆ = (C₆H₆⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14. ± 8.	kcal/mol	AVG	N/A	Average of 7 out of 10 values; Individual data points
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	28.8	cal/mol*K	PHPMS	Hiraoka, Fujimaki, et al., 1991	gas phase; M
Δ_rS°	27.	cal/mol*K	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M
Δ_rS°	23.	cal/mol*K	HPMS	Field, Hamlet, et al., 1969	gas phase; M

(C₆H₆⁺ • Benzene ) + Benzene = (C₆H₆⁺ • 2 Benzene )

By formula: (C₆H₆⁺ • C₆H₆) + C₆H₆ = (C₆H₆⁺ • 2C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.8 ± 0.5	kcal/mol	PHPMS	Hiraoka, Fujimaki, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.8	cal/mol*K	PHPMS	Hiraoka, Fujimaki, et al., 1991	gas phase; M

(C₆H₆⁺ • 2 Benzene ) + Benzene = (C₆H₆⁺ • 3 Benzene )

By formula: (C₆H₆⁺ • 2C₆H₆) + C₆H₆ = (C₆H₆⁺ • 3C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.0	kcal/mol	PHPMS	Hiraoka, Fujimaki, et al., 1991	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.	cal/mol*K	N/A	Hiraoka, Fujimaki, et al., 1991	gas phase; Entropy change calculated or estimated; M

(C₆H₆⁺ • 5 Benzene ) + Benzene = (C₆H₆⁺ • 6 Benzene )

By formula: (C₆H₆⁺ • 5C₆H₆) + C₆H₆ = (C₆H₆⁺ • 6C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.5	kcal/mol	PDiss	Beck and Hecht, 1991	gas phase; M

(C₆H₆⁺ • 6 Benzene ) + Benzene = (C₆H₆⁺ • 7 Benzene )

By formula: (C₆H₆⁺ • 6C₆H₆) + C₆H₆ = (C₆H₆⁺ • 7C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.3	kcal/mol	PDiss	Beck and Hecht, 1991	gas phase; M

(C₆H₆⁺ • 7 Benzene ) + Benzene = (C₆H₆⁺ • 8 Benzene )

By formula: (C₆H₆⁺ • 7C₆H₆) + C₆H₆ = (C₆H₆⁺ • 8C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.0	kcal/mol	PDiss	Beck and Hecht, 1991	gas phase; M

(C₆H₆⁺ • 8 Benzene ) + Benzene = (C₆H₆⁺ • 9 Benzene )

By formula: (C₆H₆⁺ • 8C₆H₆) + C₆H₆ = (C₆H₆⁺ • 9C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.9	kcal/mol	PDiss	Beck and Hecht, 1991	gas phase; M

(C₆H₆⁺ • 9 Benzene ) + Benzene = (C₆H₆⁺ • 10 Benzene )

By formula: (C₆H₆⁺ • 9C₆H₆) + C₆H₆ = (C₆H₆⁺ • 10C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.8	kcal/mol	PDiss	Beck and Hecht, 1991	gas phase; M

(C₆H₆⁺ • 10 Benzene ) + Benzene = (C₆H₆⁺ • 11 Benzene )

By formula: (C₆H₆⁺ • 10C₆H₆) + C₆H₆ = (C₆H₆⁺ • 11C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	7.8	kcal/mol	PDiss	Beck and Hecht, 1991	gas phase; M

(C₆H₆⁺ • 11 Benzene ) + Benzene = (C₆H₆⁺ • 12 Benzene )

By formula: (C₆H₆⁺ • 11C₆H₆) + C₆H₆ = (C₆H₆⁺ • 12C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.0	kcal/mol	PDiss	Beck and Hecht, 1991	gas phase; M

(C₆H₆⁺ • 12 Benzene ) + Benzene = (C₆H₆⁺ • 13 Benzene )

By formula: (C₆H₆⁺ • 12C₆H₆) + C₆H₆ = (C₆H₆⁺ • 13C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.3	kcal/mol	PDiss	Beck and Hecht, 1991	gas phase; M

(C₆H₆⁺ • 13 Benzene ) + Benzene = (C₆H₆⁺ • 14 Benzene )

By formula: (C₆H₆⁺ • 13C₆H₆) + C₆H₆ = (C₆H₆⁺ • 14C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.1	kcal/mol	PDiss	Beck and Hecht, 1991	gas phase; M

C₆H₆NO^- + 2 Benzene = C₁₂H₁₂NO^-

By formula: C₆H₆NO^- + 2C₆H₆ = C₁₂H₁₂NO^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.5 ± 2.3	kcal/mol	N/A	Le Barbu, Schiedt, et al., 2002	gas phase; Affinity is difference in EAs of lesser solvated species; B

C₆H₇⁺ + Benzene = (C₆H₇⁺ • Benzene )

By formula: C₆H₇⁺ + C₆H₆ = (C₆H₇⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.0	kcal/mol	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.	cal/mol*K	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M

C₆H₇N⁺ + Benzene = (C₆H₇N⁺ • Benzene )

By formula: C₆H₇N⁺ + C₆H₆ = (C₆H₇N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	11.9	kcal/mol	PHPMS	Meot-Ner (Mautner) and El-Shall, 1986	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	22.6	cal/mol*K	PHPMS	Meot-Ner (Mautner) and El-Shall, 1986	gas phase; M

C₇H₈⁺ + Benzene = (C₇H₈⁺ • Benzene )

By formula: C₇H₈⁺ + C₆H₆ = (C₇H₈⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.2	kcal/mol	MPI	Ernstberger, Krause, et al., 1990	gas phase; M
Δ_rH°	5.5	kcal/mol	PI	Ruhl, Bisling, et al., 1986	gas phase; from vIP of perpendicular dimer; M
Δ_rH°	12.4	kcal/mol	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.	cal/mol*K	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M

C₇H₉N⁺ + Benzene = (C₇H₉N⁺ • Benzene )

By formula: C₇H₉N⁺ + C₆H₆ = (C₇H₉N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	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
Δ_rG°	4.6	kcal/mol	PHPMS	Meot-Ner (Mautner) and El-Shall, 1986	gas phase; Entropy change calculated or estimated; M

C₈H₁₁N⁺ + Benzene = (C₈H₁₁N⁺ • Benzene )

By formula: C₈H₁₁N⁺ + C₆H₆ = (C₈H₁₁N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	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
Δ_rG°	2.2	kcal/mol	PHPMS	Meot-Ner (Mautner) and El-Shall, 1986	gas phase; Entropy change calculated or estimated; M

C₉H₁₂⁺ + Benzene = (C₉H₁₂⁺ • Benzene )

By formula: C₉H₁₂⁺ + C₆H₆ = (C₉H₁₂⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	10.6	kcal/mol	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	26.	cal/mol*K	PHPMS	Meot-Ner (Mautner), Hamlet, et al., 1978	gas phase; M

C₉H₁₃N⁺ + Benzene = (C₉H₁₃N⁺ • Benzene )

By formula: C₉H₁₃N⁺ + C₆H₆ = (C₉H₁₃N⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	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

Δ_rG° (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

C₁₀H₁₀Fe⁺ + Benzene = (C₁₀H₁₀Fe⁺ • Benzene )

By formula: C₁₀H₁₀Fe⁺ + C₆H₆ = (C₁₀H₁₀Fe⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	8.	kcal/mol	PHPMS	Meot-Ner (Mautner), 1989	gas phase; Entropy change calculated or estimated, Δ_rH<, DG<; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	20.	cal/mol*K	N/A	Meot-Ner (Mautner), 1989	gas phase; Entropy change calculated or estimated, Δ_rH<, DG<; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
3.0	252.	PHPMS	Meot-Ner (Mautner), 1989	gas phase; Entropy change calculated or estimated, Δ_rH<, DG<; M

C₁₁H₁₀⁺ + Benzene = (C₁₁H₁₀⁺ • Benzene )

By formula: C₁₁H₁₀⁺ + C₆H₆ = (C₁₁H₁₀⁺ • C₆H₆)

Bond type: Charge transfer bond (positive ion)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.0	kcal/mol	PHPMS	El-Shall and Meot-Ner (Mautner), 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.0	cal/mol*K	PHPMS	El-Shall and Meot-Ner (Mautner), 1987	gas phase; M

+ Benzene = ( • Benzene )

By formula: Cd⁺ + C₆H₆ = (Cd⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	32.5 ± 4.5	kcal/mol	RAK	Ho, Yang, et al., 1997	RCD

+ Benzene = ( • Benzene )

By formula: Cl^- + C₆H₆ = (Cl^- • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	6.00 ± 0.46	kcal/mol	N/A	Tschurl, Ueberfluss, et al., 2007	gas phase; B
Δ_rH°	9.4 ± 2.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	9.90	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M
Δ_rH°	8.7	kcal/mol	PHPMS	Paul and Kebarle, 1991	gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Δ_rH°	10.4	kcal/mol	PHPMS	Sunner, Nishizawa, et al., 1981	gas phase; Entropy change calculated or estimated; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	17.9	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Δ_rS°	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
Δ_rS°	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
Δ_rS°	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
Δ_rG°	4.0 ± 2.6	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B
Δ_rG°	3.8 ± 1.6	kcal/mol	IMRE	Chowdhury and Kebarle, 1986	gas phase; B
Δ_rG°	4.8 ± 2.0	kcal/mol	IMRE	Larson and McMahon, 1984	gas phase; B,M
Δ_rG°	3.80	kcal/mol	IMRE	French, Ikuta, et al., 1982	gas phase; B

Free energy of reaction

Δ_rG° (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

+ Benzene = ( • Benzene )

By formula: Co⁺ + C₆H₆ = (Co⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	61.2 ± 2.6	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (kcal/mol)	T (K)	Method	Reference	Comment
61.1 (+2.5,-0.)		CID	Meyer, Khan, et al., 1995	gas phase; guided ion beam CID; M

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Co⁺ • C₆H₆) + C₆H₆ = (Co⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	39.9 ± 3.3	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	27.8	cal/mol*K	SIDT	Kemper, Bushnell, et al., 1993	gas phase; Δ_rS(490 K); M

Enthalpy of reaction

Δ_rH° (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; Δ_rS(490 K); M

+ Benzene = ( • Benzene )

By formula: Cr⁺ + C₆H₆ = (Cr⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	40.2	kcal/mol	MID	Lin, Chen, et al., 1997	RCD
Δ_rH°	39.2 ± 3.3	kcal/mol	RAK	Lin and Dunbar, 1997	RCD
Δ_rH°	40.6 ± 2.4	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Cr⁺ • C₆H₆) + C₆H₆ = (Cr⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	50.7 ± 9.1	kcal/mol	RAK	Lin and Dunbar, 1997	RCD
Δ_rH°	55.4 ± 4.3	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

+ Benzene = ( • Benzene )

By formula: Cs⁺ + C₆H₆ = (Cs⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.4 ± 1.2	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Cs⁺ • C₆H₆) + C₆H₆ = (Cs⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.0 ± 1.9	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD

+ Benzene = ( • Benzene )

By formula: Cu⁺ + C₆H₆ = (Cu⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	52.1 ± 2.4	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (kcal/mol)	T (K)	Method	Reference	Comment
52.1 (+2.3,-0.)		CID	Meyer, Khan, et al., 1995	gas phase; guided ion beam CID; M

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Cu⁺ • C₆H₆) + C₆H₆ = (Cu⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	37.0 ± 2.9	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

+ Benzene = ( • Benzene )

By formula: F^- + C₆H₆ = (F^- • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.30	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1987	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	19.5	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1987	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	9.40	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1987	gas phase; B

+ Benzene = ( • Benzene )

By formula: Fe⁺ + C₆H₆ = (Fe⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	47.1	kcal/mol	RAK	Gapeev and Dunbar, 2002	RCD
Δ_rH°	49.5 ± 2.9	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Fe⁺ • C₆H₆) + C₆H₆ = (Fe⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	44.7 ± 3.8	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

+ Benzene = ( • Benzene )

By formula: H₄N⁺ + C₆H₆ = (H₄N⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	19.3	kcal/mol	PHPMS	Deakyne and Meot-Ner (Mautner), 1985	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	23.3	cal/mol*K	PHPMS	Deakyne and Meot-Ner (Mautner), 1985	gas phase; M

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (H₄N⁺ • C₆H₆) + C₆H₆ = (H₄N⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.0	kcal/mol	PHPMS	Liebman, Romm, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	30.5	cal/mol*K	PHPMS	Liebman, Romm, et al., 1991	gas phase; M

( • 2 Benzene ) + Benzene = ( • 3 Benzene )

By formula: (H₄N⁺ • 2C₆H₆) + C₆H₆ = (H₄N⁺ • 3C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.2	kcal/mol	PHPMS	Liebman, Romm, et al., 1991	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	32.9	cal/mol*K	PHPMS	Liebman, Romm, et al., 1991	gas phase; M

+ Benzene = ( • Benzene )

By formula: I^- + C₆H₆ = (I^- • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	6.1 ± 2.0	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B,M
Δ_rH°	9.1 ± 1.0	kcal/mol	TDAs	Caldwell, Masucci, et al., 1989	gas phase; B,M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	14.2	cal/mol*K	PHPMS	Hiraoka, Mizuse, et al., 1988	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rG°	1.8 ± 2.6	kcal/mol	TDAs	Hiraoka, Mizuse, et al., 1988	gas phase; B

+ Benzene = ( • Benzene )

By formula: K⁺ + C₆H₆ = (K⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	17.5 ± 0.9	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD
Δ_rH°	19.2	kcal/mol	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	24.6	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (K⁺ • C₆H₆) + C₆H₆ = (K⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.1 ± 1.7	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD
Δ_rH°	18.8	kcal/mol	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	33.9	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M

( • 2 Benzene ) + Benzene = ( • 3 Benzene )

By formula: (K⁺ • 2C₆H₆) + C₆H₆ = (K⁺ • 3C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.5	kcal/mol	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	32.7	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M

( • 3 Benzene ) + Benzene = ( • 4 Benzene )

By formula: (K⁺ • 3C₆H₆) + C₆H₆ = (K⁺ • 4C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	12.6	kcal/mol	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	41.4	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; M

( • Benzene • ) + Benzene = ( • 2 Benzene • )

By formula: (K⁺ • C₆H₆ • H₂O) + C₆H₆ = (K⁺ • 2C₆H₆ • H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	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

( • Benzene • 2) + Benzene = ( • 2 Benzene • 2)

By formula: (K⁺ • C₆H₆ • 2H₂O) + C₆H₆ = (K⁺ • 2C₆H₆ • 2H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	33.7	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; switching reaction(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M

( • ) + Benzene = ( • Benzene • )

By formula: (K⁺ • H₂O) + C₆H₆ = (K⁺ • C₆H₆ • H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	27.1	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; switching reaction(K+)2H2O; Searles and Kebarle, 1969; M

( • 2) + Benzene = ( • Benzene • 2)

By formula: (K⁺ • 2H₂O) + C₆H₆ = (K⁺ • C₆H₆ • 2H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	24.3	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; switching reaction(K+)3H2O; Searles and Kebarle, 1969; M

( • 3) + Benzene = ( • Benzene • 3)

By formula: (K⁺ • 3H₂O) + C₆H₆ = (K⁺ • C₆H₆ • 3H₂O)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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
Δ_rS°	27.6	cal/mol*K	HPMS	Sunner, Nishizawa, et al., 1981	gas phase; switching reaction(K+)4H2O; Searles and Kebarle, 1969; M

+ Benzene = ( • Benzene )

By formula: Li⁺ + C₆H₆ = (Li⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	38.5 ± 3.2	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD
Δ_rH°	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
Δ_rH°	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
Δ_rS°	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
Δ_rG°	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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Li⁺ • C₆H₆) + C₆H₆ = (Li⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	24.9 ± 1.7	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD

+ Benzene = ( • Benzene )

By formula: Mg⁺ + C₆H₆ = (Mg⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	32.0 ± 2.3	kcal/mol	CIDT	Andersen, Muntean, et al., 2000	RCD
Δ_rH°	37.0	kcal/mol	RAK	Gapeev and Dunbar, 2000	RCD

+ Benzene = ( • Benzene )

By formula: Mn⁺ + C₆H₆ = (Mn⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	34.4	kcal/mol	MID	Lin, Chen, et al., 1997	RCD
Δ_rH°	31.8 ± 2.2	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Mn⁺ • C₆H₆) + C₆H₆ = (Mn⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	48.5 ± 3.8	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

+ Benzene = C₆H₆NO^-

By formula: NO^- + C₆H₆ = C₆H₆NO^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	9.5 ± 2.3	kcal/mol	N/A	Le Barbu, Schiedt, et al., 2002	gas phase; Affinity is difference in EAs of lesser solvated species; B

+ Benzene = ( • Benzene )

By formula: NO^- + C₆H₆ = (NO^- • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	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

+ Benzene = ( • Benzene )

By formula: Na⁺ + C₆H₆ = (Na⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	22.8 ± 1.4	kcal/mol	CIDC	Amicangelo and Armentrout, 2001	Anchor NH3=24.41; RCD
Δ_rH°	21.1 ± 1.2	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD
Δ_rH°	21.1 ± 1.1	kcal/mol	CIDT	Armentrout and Rodgers, 2000	RCD
Δ_rH°	28.0	kcal/mol	HPMS	Guo, Purnell, et al., 1990	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	31.2	cal/mol*K	HPMS	Guo, Purnell, et al., 1990	gas phase; M

Free energy of reaction

Δ_rG° (kcal/mol)	T (K)	Method	Reference	Comment
15.7	298.	IMRE	McMahon and Ohanessian, 2000	Anchor alanine=39.89; RCD

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Na⁺ • C₆H₆) + C₆H₆ = (Na⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	20. ± 1.	kcal/mol	AVG	N/A	Average of 7 values; Individual data points

+ Benzene = ( • Benzene )

By formula: Ni⁺ + C₆H₆ = (Ni⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	58.1 ± 2.6	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Ni⁺ • C₆H₆) + C₆H₆ = (Ni⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	35.1 ± 2.9	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

+ Benzene = C₆H₆O₂^-

By formula: O₂^- + C₆H₆ = C₆H₆O₂^-

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	14.1 ± 2.3	kcal/mol	N/A	Le Barbu, Schiedt, et al., 2002	gas phase; Affinity is difference in EAs of lesser solvated species; B

+ Benzene = ( • Benzene )

By formula: Pb⁺ + C₆H₆ = (Pb⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	26.2	kcal/mol	PHPMS	Guo, Purnell, et al., 1990	gas phase; M
Quantity	Value	Units	Method	Reference	Comment
Δ_rS°	21.6	cal/mol*K	PHPMS	Guo, Purnell, et al., 1990	gas phase; M

+ Benzene = ( • Benzene )

By formula: Rb⁺ + C₆H₆ = (Rb⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	16.4 ± 0.9	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Rb⁺ • C₆H₆) + C₆H₆ = (Rb⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	15.0 ± 1.9	kcal/mol	CIDT	Amicangelo and Armentrout, 2000	RCD

+ Benzene = ( • Benzene )

By formula: Ti⁺ + C₆H₆ = (Ti⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	50.9	kcal/mol	RAK	Gapeev and Dunbar, 2002	RCD
Δ_rH°	61.9 ± 2.2	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (Ti⁺ • C₆H₆) + C₆H₆ = (Ti⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	60.5 ± 4.3	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

+ Benzene = ( • Benzene )

By formula: V⁺ + C₆H₆ = (V⁺ • C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	>55.	kcal/mol	RAK	Gapeev and Dunbar, 2002	RCD
Δ_rH°	55.9 ± 2.4	kcal/mol	CIDT	Meyer, Khan, et al., 1995	RCD

Enthalpy of reaction

Δ_rH° (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

( • Benzene ) + Benzene = ( • 2 Benzene )

By formula: (V⁺ • C₆H₆) + C₆H₆ = (V⁺ • 2C₆H₆)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	58.8 ± 4.4	kcal/mol	CID	Meyer, Khan, et al., 1995	gas phase; Δ_rH(0k), guided ion beam CID; M,RCD

(V^- • ) + Benzene = (V^- • Benzene • )

By formula: (V^- • C₆H₅F) + C₆H₆ = (V^- • C₆H₆ • C₆H₅F)

Quantity	Value	Units	Method	Reference	Comment
Δ_rH°	3. ± 15.	kcal/mol	N/A	Judai, Hirano, et al., 1997	gas phase; B

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

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

liquid; Bruker Tensor 27 FTIR; 0.48212986 cm^-1 resolution

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

Data compiled by: Pamela M. Chu, Franklin R. Guenther, George C. Rhoderick, and Walter J. Lafferty

gas; IFS66V (Bruker); 3-Term B-H Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Boxcar Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Happ Genzel Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); NB Strong Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution
gas; IFS66V (Bruker); Triangular Apodization
0.1250, 0.2410, 0.4820, 0.9640, 1.9290 cm^-1 resolution

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

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

Spectrum

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Additional Data

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Due to licensing restrictions, this spectrum cannot be downloaded.

Owner	NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.
Origin	NIST Mass Spectrometry Data Center, 1990.
NIST MS number	114388

All mass spectra in this site (plus many more) are available from the NIST/EPA/NIH Mass Spectral Library. Please see the following for information about the library and its accompanying search program.

UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes

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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View spectrum image in SVG format.

Download spectrum in JCAMP-DX format.

Source	Romand and Vodar, 1951
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. 118
Instrument	n.i.g.
Melting point	5.5
Boiling point	80.0

Vibrational and/or electronic energy levels

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

Data compiled by: Takehiko Shimanouchi

Symmetry: D_6h Symmetry Number σ = 12

Sym.	No	Approximate	Selected Freq.		Infrared		Raman		Comments

Species		type of mode	Value	Rating	Value	Phase	Value	Phase

a₁g	1	CH str	3062	C	ia		3061.9 VS p	liq.
a₁g	2	Ring str	992	C	ia		991.6 VS p	liq.
a₂g	3	CH bend	1326	E	ia		1326 VW	liq.
a₂u	4	CH bend	673	B	673 S	gas	ia
b₁u	5	CH str	3068	C	3067.57 VW	sln.	ia
b₁u	6	Ring deform	1010	C	1010 W	sln.	ia
b₂g	7	CH bend	995	E	ia		ia		OC(ν₁₉+ν₇,ν₂₀+ν₇)
b₂g	8	Ring deform	703	E	ia		ia		OC(ν₁₉+ν₈, ν₂₀+ν₈)
b₂u	9	Ring str	1310	C	1310 W	liq.	ia
b₂u	10	CH bend	1150	C	1150 W	liq.	ia
e₁g	11	CH bend	849	C	ia		848.9 M dp	liq.
e₁u	12	CH str	3063	E	3080 S	liq.	ia		FR(ν₁₃+ν₁₆)
e₁u	12	CH str	3063	E	3030 S	liq.	ia		FR(ν₁₃+ν₁₆)
e₁u	13	Ring str + deform	1486	B	1486 S	gas	ia
e₁u	14	CH bend	1038	B	1038 S	gas	ia
e₂g	15	CH str	3047	C	ia		3046.8 S dp	liq.
e₂g	16	Ring str	1596	E	ia		1606.4 S dp	liq.	FR(ν₂+ν₁₈)
e₂g	16	Ring str	1596	E	ia		1584.6 S dp	liq.	FR(ν₂+ν₁₈)
e₂g	17	CH bend	1178	C	ia		1178.0 S dp	liq.
e₂g	18	Ring deform	606	C	ia		605.6 S dp	liq.
e₂u	19	CH bend	975	C	975 W	liq.	ia
e₂u	20	Ring deform	410	C	417.7 S	sln.	ia
e₂u	20	Ring deform	410	C	403.0 S	sln.	ia

Source: Shimanouchi, 1972

Notes

Very strong

Strong

Medium

Weak

Very weak

Inactive

Polarized

Depolarized

Fermi resonance with an overtone or a combination tone indicated in the parentheses.

Frequency estimated from an overtone or a combination tone indicated in the parentheses.

1~3 cm^-1 uncertainty

3~6 cm^-1 uncertainty

15~30 cm^-1 uncertainty

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Notes

Roux, Temprado, et al., 2008
Roux, M.V.; Temprado, M.; Chickos, J.S.; Nagano, Y., Critically Evaluated Thermochemical Properties of Polycyclic Aromatic Hydrocarbons, J. Phys. Chem. Ref. Data, 2008, 37, 4, 1855-1996. [all data]

Good and Smith, 1969
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Gleiter, Heilbronner, et al., 1970
Gleiter, R.; Heilbronner, E.; Hornung, V., Lone pair interaction in pyridazine, pyrimidine, and pyrazine, Angew. Chem. Int. Ed. Engl., 1970, 9, 901. [all data]

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Olmsted, J., III; Street, K., Jr.; Newton, A.S., Excess-kinetic-energy ions in organic mass spectra, J. Chem. Phys., 1964, 40, 2114. [all data]

Lifshitz and Reuben, 1969
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Natalis and Franklin, 1965
Natalis, P.; Franklin, J.L., Ionization and dissociation of diphenyl and condensed ring aromatics by electron impact. I. Biphenyl, diphenylacetylene, and phenanthrene, J. Phys. Chem., 1965, 69, 2935. [all data]

Kuhlewind, Kiermeier, et al., 1986
Kuhlewind, H.; Kiermeier, A.; Neusser, H.J., Multiphoton ionization in a reflectron time-of-flight mass spectrometer: Individual rates of competing dissociation channels in energy-selected benzene cations [Data derived from reported threshold energies taking value of 9.244 eV for IE[Benzene]], J. Chem. Phys., 1986, 85, 4427. [all data]

Eland, Frey, et al., 1976
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Rosenstock, Larkins, et al., 1973
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Rosenstock, McCulloh, et al., 1977
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Hickling, R.D.; Jennings, K.R., Kinetic shifts and metastable transitions, Org. Mass Spectrom., 1970, 3, 1499. [all data]

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Bentley, T.W.; Johnstone, R.A.W.; McMaster, B.N., Appearance potentials of metastable and normal ions and the kinetic shift, J. Chem. Soc., Chem. Commun., 1973, 510. [all data]

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Klippenstein, S.J.; Faulk, J.D.; Dunbar, R.C., A combined theoretical and experimental study of the dissociation of benzene cation, J. Chem. Phys., 1993, 98, 243. [all data]

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Gross, M.L., Ion cyclotron resonance spectrometry. A means of evaluating 'kinetic shifts', Org. Mass Spectrom., 1972, 6, 827. [all data]

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Rodgers, M.T.; Armentrout, P.B., Noncovalent Metal-Ligand Bond Energies as Studied by Threshold Collision-Induced Dissociation, Mass Spectrom. Rev., 2000, 19, 4, 215, https://doi.org/10.1002/1098-2787(200007)19:4<215::AID-MAS2>3.0.CO;2-X . [all data]

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Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Henry's Law data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References

Symbols used in this document:

AE	Appearance energy
C_p,gas	Constant pressure heat capacity of gas
C_p,liquid	Constant pressure heat capacity of liquid
C_p,solid	Constant pressure heat capacity of solid
IE (evaluated)	Recommended ionization energy
P_c	Critical pressure
S°_liquid	Entropy of liquid at standard conditions
S°_{solid,1 bar}	Entropy of solid at standard conditions (1 bar)
T	Temperature
T_boil	Boiling point
T_c	Critical temperature
T_fus	Fusion (melting) point
T_triple	Triple point temperature
V_c	Critical volume
d(ln(k_H))/d(1/T)	Temperature dependence parameter for Henry's Law constant
k°_H	Henry's Law constant at 298.15K
Δ_cH°_liquid	Enthalpy of combustion of liquid at standard conditions
Δ_fH°_gas	Enthalpy of formation of gas at standard conditions
Δ_fH°_liquid	Enthalpy of formation of liquid at standard conditions
Δ_fusH	Enthalpy of fusion
Δ_fusS	Entropy of fusion
Δ_rG°	Free energy of reaction at standard conditions
Δ_rH°	Enthalpy of reaction at standard conditions
Δ_rS°	Entropy of reaction at standard conditions
Δ_subH	Enthalpy of sublimation
Δ_subH°	Enthalpy of sublimation at standard conditions
Δ_vapH	Enthalpy of vaporization
Δ_vapH°	Enthalpy of vaporization at standard conditions
ρ_c	Critical density

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
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Benzene

Data at NIST subscription sites:

Gas phase thermochemistry data

Constant pressure heat capacity of gas

Constant pressure heat capacity of gas

Condensed phase thermochemistry data

Constant pressure heat capacity of liquid

Constant pressure heat capacity of solid

Phase change data

Enthalpy of vaporization

Enthalpy of vaporization

Antoine Equation Parameters

Enthalpy of sublimation

Enthalpy of fusion

Entropy of fusion

Reaction thermochemistry data

Reactions 1 to 50

Free energy of reaction

Free energy of reaction

Free energy of reaction

Free energy of reaction

Free energy of reaction

Enthalpy of reaction

Free energy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Henry's Law data

Henry's Law constant (water solution)

Gas phase ion energetics data

Proton affinity at 298K

Gas basicity at 298K

Ionization energy determinations

Appearance energy determinations

De-protonation reactions

Ion clustering data

Clustering reactions

Free energy of reaction

Free energy of reaction

Free energy of reaction

Free energy of reaction

Free energy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Free energy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

Enthalpy of reaction

IR Spectrum

Mass spectrum (electron ionization)

Spectrum

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Additional Data

UV/Visible spectrum

Spectrum

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Additional Data

Vibrational and/or electronic energy levels

Symmetry: D6h Symmetry Number σ = 12

Symmetry: D_6h Symmetry Number σ = 12