Benzene
- Formula: C6H6
- Molecular weight: 78.1118
- IUPAC Standard InChIKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
- CAS Registry Number: 71-43-2
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Isotopologues:
- Other names: [6]Annulene; Benzol; Benzole; Coal naphtha; Cyclohexatriene; Phenyl hydride; Pyrobenzol; Pyrobenzole; Benzolene; Bicarburet of hydrogen; Carbon oil; Mineral naphtha; Motor benzol; Benzeen; Benzen; Benzin; Benzine; Benzolo; Fenzen; NCI-C55276; Phene; Rcra waste number U019; UN 1114; NSC 67315; 1,3,5-Cyclohexatriene
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- Information on this page:
- Other data available:
- Reaction thermochemistry data: reactions 51 to 99
- Henry's Law data
- Gas phase ion energetics data
- Ion clustering data
- 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, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
GT - Glushko Thermocenter, Russian Academy of Sciences, Moscow
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°gas | 82.9 ± 0.9 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are sufficient high-quality literature values to make a good evaluation with a high degree of confidence. In general, the evaluated uncertainty limits are on the order of (0.5 to 2.5) kJ/mol.; DRB |
ΔfH°gas | 82.8 | kJ/mol | N/A | Good and Smith, 1969 | Value computed using ΔfHliquid° value of 49.0±0.5 kj/mol from Good and Smith, 1969 and ΔvapH° value of 33.9 kj/mol from Prosen, Gilmont, et al., 1945.; DRB |
ΔfH°gas | 82.93 ± 0.50 | kJ/mol | Ccb | Prosen, Gilmont, et al., 1945 | Hf by Prosen, Johnson, et al., 1946; ALS |
ΔfH°gas | 79.9 | kJ/mol | N/A | Landrieu, Baylocq, et al., 1929 | Value computed using ΔfHliquid° value of 46.0 kj/mol from Landrieu, Baylocq, et al., 1929 and ΔvapH° value of 33.9 kj/mol from Prosen, Gilmont, et al., 1945.; DRB |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
33.27 | 50. | Thermodynamics Research Center, 1997 | GT |
35.11 | 100. | ||
41.94 | 150. | ||
53.17 | 200. | ||
74.55 | 273.15 | ||
82.44 | 298.15 | ||
83.02 | 300. | ||
113.52 | 400. | ||
139.35 | 500. | ||
160.09 | 600. | ||
176.78 | 700. | ||
190.45 | 800. | ||
201.82 | 900. | ||
211.41 | 1000. | ||
219.56 | 1100. | ||
226.52 | 1200. | ||
232.49 | 1300. | ||
237.65 | 1400. | ||
242.11 | 1500. | ||
250.91 | 1750. | ||
257.26 | 2000. | ||
261.95 | 2250. | ||
265.50 | 2500. | ||
268.23 | 2750. | ||
270.37 | 3000. |
Constant pressure heat capacity of gas
Cp,gas (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
93.32 ± 0.06 | 333.15 | Todd S.S., 1978 | Please also see Montgomery J.B., 1942, Pitzer K.S., 1943, Scott D.W., 1947.; GT |
95.81 | 341.60 | ||
97.99 ± 0.06 | 348.15 | ||
103.98 ± 0.06 | 368.15 | ||
105.02 | 370. | ||
104.77 | 371.20 | ||
108.8 ± 1.3 | 388. | ||
110.88 | 390. | ||
110.5 ± 1.3 | 393. | ||
113.93 | 402.30 | ||
114.29 ± 0.07 | 403.15 | ||
115.48 | 410. | ||
117.6 ± 1.3 | 417. | ||
118.8 ± 1.3 | 428. | ||
123.39 | 436.15 | ||
123.93 ± 0.07 | 438.15 | ||
126.8 ± 1.3 | 463. | ||
132.42 | 471.10 | ||
132.94 ± 0.08 | 473.15 | ||
131.4 ± 1.3 | 481. | ||
139.47 ± 0.08 | 500.15 | ||
145.59 ± 0.09 | 527.15 |
Condensed phase thermochemistry data
Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DH - Eugene S. Domalski and Elizabeth D. Hearing
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔfH°liquid | 49. ± 0.9 | kJ/mol | Review | Roux, Temprado, et al., 2008 | There are sufficient high-quality literature values to make a good evaluation with a high degree of confidence. In general, the evaluated uncertainty limits are on the order of (0.5 to 2.5) kJ/mol.; DRB |
ΔfH°liquid | 48.95 ± 0.54 | kJ/mol | Ccb | Good and Smith, 1969 | ALS |
ΔfH°liquid | 49.04 ± 0.50 | kJ/mol | Ccb | Prosen, Gilmont, et al., 1945 | Hf by Prosen, Johnson, et al., 1946; ALS |
ΔfH°liquid | 46.0 | kJ/mol | Ccb | Landrieu, Baylocq, et al., 1929 | ALS |
Quantity | Value | Units | Method | Reference | Comment |
ΔcH°liquid | -3267. ± 20. | kJ/mol | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
S°liquid | 173.26 | J/mol*K | N/A | Oliver, Eaton, et al., 1948 | DH |
S°liquid | 175.3 | J/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 | 45.56 | J/mol*K | N/A | Ahlberg, Blanchard, et al., 1937 | DH |
Constant pressure heat capacity of liquid
Cp,liquid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
135.69 | 298.15 | Grolier, Roux-Desgranges, et al., 1993 | DH |
135.9 | 298.5 | Czarnota, 1991 | p = 0.1 MPa. Cp values given for the pressure range 0.1 to 68.1 MPa.; DH |
135.62 | 298.15 | Lainez, Rodrigo, et al., 1989 | DH |
134.63 | 298.15 | Shiohama, Ogawa, et al., 1988 | DH |
135.75 | 298.15 | Grolier, Roux-Desgranges, et al., 1987 | DH |
134.61 | 293.15 | Kalali, Kohler, et al., 1987 | T = 293.15, 313.15 K.; DH |
135.707 | 298.15 | Tanaka, 1987 | DH |
139.9 | 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 |
137.4 | 303.15 | Reddy, 1986 | T = 303.15, 313.15 K.; DH |
136.06 | 298.15 | Ogawa and Murakami, 1985 | DH |
135.718 | 298.15 | Tanaka, 1985 | DH |
136.24 | 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 |
136.5 | 300. | Gorbunova, Grigoriev, et al., 1982 | T = 280 to 353 K. Data also given by equation.; DH |
135.7 | 298.15 | Grolier, Inglese, et al., 1982 | T = 298.15 K.; DH |
135.74 | 298.15 | Tanaka, 1982 | Temperatures 293.15, 298.15, 303.15 K.; DH |
135.60 | 298.15 | Wilhelm, Faradjzadeh, et al., 1982 | DH |
133.6 | 293.15 | Atalla, El-Sharkawy, et al., 1981 | DH |
135.90 | 298.15 | Vesely, Zabransky, et al., 1979 | DH |
135.61 | 298.15 | Grolier, Wilhelm, et al., 1978 | DH |
135.90 | 298.15 | Vesely, Svoboda, et al., 1977 | T = 298 to 318 K.; DH |
135.60 | 298.15 | Wilhelm, Grolier, et al., 1977 | DH |
135.76 | 298.15 | Fortier, Benson, et al., 1976 | DH |
135.760 | 298.15 | Fortier and Benson, 1976 | DH |
135.7 | 298.15 | Rajagopal and Subrahmanyam, 1974 | T = 298.15 to 323.15 K.; DH |
134.3 | 298. | Deshpande and Bhatagadde, 1971 | T = 298 to 318 K.; DH |
135.9 | 298.15 | Hyder Khan and Subrahmanyam, 1971 | T = 298; 313 K.; DH |
135.9 | 298. | Subrahmanyam and Khan, 1969 | DH |
135.4 | 298. | Recko, 1968 | T = 24 to 40°C, equation only.; DH |
130. | 298. | Pacor, 1967 | DH |
134.6 | 293. | Rastorguev and Ganiev, 1967 | T = 293 to 353 K.; DH |
135.30 | 300. | Findenegg, Gruber, et al., 1965 | DH |
134.98 | 298. | Rabinovich and Nikolaev, 1962 | T = 10 to 35°C.; DH |
135.1 | 316. | Swietoslawski and Zielenkiewicz, 1960 | Mean value 21 to 66°C.; DH |
136.4 | 303. | Duff and Everett, 1956 | T = 303 to 353 K.; DH |
135.23 | 298. | Staveley, Tupman, et al., 1955 | T = 288 to 347 K.; DH |
31.8 | 293. | Sieg, Crtzen, et al., 1951 | DH |
136.06 | 298.15 | Oliver, Eaton, et al., 1948 | T = 13 to 337 K.; DH |
119. | 295. | Tschamler, 1948 | DH |
133.5 | 298. | Kurbatov, 1947 | T = 9 to 80°C, mean Cp, five temperatures.; DH |
136.0 | 298.1 | Zhdanov, 1941 | T = 8 to 46°C.; DH |
135.44 | 298.2 | Burlew, 1940 | T = 281 to 353 K.; DH |
131.4 | 287.8 | Kolosovskii and Udovenko, 1934 | DH |
131.4 | 287.8 | de Kolossowsky and Udowenko, 1933 | DH |
131.4 | 298.15 | Ferguson and Miller, 1933 | T = 293 to 323 K. Data calculated from equation.; DH |
135.1 | 298.1 | Richards and Wallace, 1932 | T = 293 to 333 K.; DH |
143.57 | 323.15 | Fiock, Ginnings, et al., 1931 | T = 50 to 110°C.; DH |
135.1 | 300.0 | Huffman, Parks, et al., 1930 | T = 93 to 300 K. Value is unsmoothed experimental datum.; DH |
132.2 | 298. | Andrews, Lynn, et al., 1926 | T = -18 to 110°C.; DH |
133.1 | 293.2 | Williams and Daniels, 1925 | T = 20 to 60°C.; DH |
133.9 | 303. | Willams and Daniels, 1924 | T = 303 to 333 K. Equation only.; DH |
137.2 | 298. | Dejardin, 1919 | T = 24 to 50°C.; DH |
133.5 | 298. | von Reis, 1881 | T = 292 to 364 K.; DH |
Constant pressure heat capacity of solid
Cp,solid (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
47.86 | 90. | Ahlberg, Blanchard, et al., 1937 | T = 4 to 93 K.; DH |
97.9 | 223.9 | Aoyama and Kanda, 1935 | T = 82 to 224 K. Value is unsmoothed experimental datum.; DH |
118.4 | 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, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
BS - Robert L. Brown and Stephen E. Stein
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 |
---|---|---|---|---|---|
Tboil | 353.3 ± 0.1 | K | AVG | N/A | Average of 147 out of 183 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tfus | 278.64 ± 0.08 | K | AVG | N/A | Average of 57 out of 69 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Ttriple | 278.5 ± 0.6 | K | AVG | N/A | Average of 9 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Tc | 562.0 ± 0.8 | K | AVG | N/A | Average of 36 out of 41 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Pc | 48.9 ± 0.4 | bar | AVG | N/A | Average of 24 out of 26 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
Vc | 0.25 ± 0.03 | l/mol | AVG | N/A | Average of 6 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ρc | 3.9 ± 0.2 | mol/l | AVG | N/A | Average of 12 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔvapH° | 33.9 ± 0.1 | kJ/mol | AVG | N/A | Average of 10 out of 11 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔsubH° | 44.4 | kJ/mol | TE,ME | Kruif, 1980 | Based on data from 183. to 197. K.; AC |
Enthalpy of vaporization
ΔvapH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
30.72 | 353.3 | N/A | Majer and Svoboda, 1985 | |
33.2 | 320. | N/A | Lubomska, Banas, et al., 2002 | Based on data from 305. to 345. K.; AC |
35.6 | 258. to 313. | GC | Liu and Dickhut, 1994 | AC |
33.5 | 311. | EB | Ambrose, Ewing, et al., 1990 | Based on data from 296. to 377. K.; AC |
33.4 | 307. | C | Dong, Lin, et al., 1988 | AC |
33.1 | 314. | C | Dong, Lin, et al., 1988 | AC |
32.4 | 324. | C | Dong, Lin, et al., 1988 | AC |
31.9 | 332. | C | Dong, Lin, et al., 1988 | AC |
31.4 | 344. | C | Dong, Lin, et al., 1988 | AC |
30.6 | 353. | C | Dong, Lin, et al., 1988 | AC |
34.4 | 294. | A | Stephenson and Malanowski, 1987 | Based on data from 279. to 377. K.; AC |
31.5 | 368. | A | Stephenson and Malanowski, 1987 | Based on data from 353. to 422. K.; AC |
30.2 | 435. | A | Stephenson and Malanowski, 1987 | Based on data from 420. to 502. K.; AC |
30.3 | 516. | A | Stephenson and Malanowski, 1987 | Based on data from 501. to 562. K.; AC |
30.8 | 352. | N/A | Natarajan, 1983 | AC |
30.5 | 361. | N/A | Natarajan, 1983 | AC |
30.2 | 366. | N/A | Natarajan, 1983 | AC |
35.3 | 343. | N/A | Tsonopoulos and Wilson, 1983 | Based on data from 313. to 373. K.; AC |
31. | 350. | N/A | Rao and Viswanath, 1977 | AC |
33.0 ± 0.1 | 313. | C | Svoboda, Veselý, et al., 1973 | AC |
32.2 ± 0.1 | 328. | C | Svoboda, Veselý, et al., 1973 | AC |
31.8 ± 0.1 | 333. | C | Svoboda, Veselý, et al., 1973 | AC |
31.4 ± 0.1 | 343. | C | Svoboda, Veselý, et al., 1973 | AC |
30.9 ± 0.1 | 353. | C | Svoboda, Veselý, et al., 1973 | AC |
32.6 ± 0.4 | 313. | DSC | Mita, Imai, et al., 1971 | AC |
32.5 ± 0.5 | 328. | DSC | Mita, Imai, et al., 1971 | AC |
31.6 ± 0.4 | 345. | DSC | Mita, Imai, et al., 1971 | AC |
34.1 | 299. | N/A | Forziati, Norris, et al., 1949 | Based on data from 284. to 354. K.; AC |
34.1 | 293. | N/A | Yarym-Agaev, Fedos'ev, et al., 1949 | AC |
34.1 | 297. | N/A | Thomson, 1946 | Based on data from 282. to 354. K.; AC |
31.2 | 294. | N/A | Scott and Brickwedde, 1945 | AC |
34.1 | 303. | MM | Willingham, Taylor, et al., 1945 | Based on data from 288. to 354. K.; AC |
33.4 | 313. | EB | Smith, 1941 | Based on data from 298. to 373. K.; AC |
34.5 | 288. | N/A | Stuckey and Saylor, 1940 | Based on data from 273. to 348. K.; AC |
Enthalpy of vaporization
ΔvapH = A exp(-αTr)
(1 − Tr)β
ΔvapH =
Enthalpy of vaporization (at saturation pressure)
(kJ/mol)
Tr = reduced temperature (T / Tc)
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Temperature (K) | 293. to 469. |
---|---|
A (kJ/mol) | 47.41 |
α | 0.1231 |
β | 0.3602 |
Tc (K) | 562.1 |
Reference | Majer and Svoboda, 1985 |
Antoine Equation Parameters
log10(P) = A − (B / (T + C))
P = vapor pressure (bar)
T = temperature (K)
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Temperature (K) | A | B | C | Reference | Comment |
---|---|---|---|---|---|
333.4 to 373.5 | 4.72583 | 1660.652 | -1.461 | Eon, Pommier, et al., 1971 | Coefficents calculated by NIST from author's data. |
297.9 to 318. | 0.14591 | 39.165 | -261.236 | Deshpande and Pandya, 1967 | Coefficents calculated by NIST from author's data. |
421.56 to 554.8 | 4.60362 | 1701.073 | 20.806 | Kalafati, Rasskazov, et al., 1967 | Coefficents calculated by NIST from author's data. |
287.70 to 354.07 | 4.01814 | 1203.835 | -53.226 | Williamham, Taylor, et al., 1945 |
Enthalpy of sublimation
ΔsubH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
41.7 | 258. to 273. | N/A | Liu and Dickhut, 1994 | AC |
45.2 | 264. | A | Stephenson and Malanowski, 1987 | Based on data from 223. to 279. K. See also Ha, Morrison, et al., 1976.; AC |
45.1 | 278. | N/A | Hessler, 1984 | AC |
53.9 ± 0.8 | 193. | N/A | De Kruif and Van Ginkel, 1977 | AC |
49.4 ± 0.4 | 193. | N/A | De Kruif and Van Ginkel, 1977 | AC |
45.6 | 279. | MM | Jackowski, 1974 | Based on data from 221. to 268. K.; AC |
44.1 | 261. | N/A | Jones, 1960 | AC |
43.1 | 229. | N/A | Jones, 1960 | AC |
44.6 | 279. | N/A | Milazzo, 1956 | AC |
46.6 | 282. | A | Stull, 1947 | Based on data from 263. to 270. K.; AC |
38. | 303. | V | Wolf and Weghofer, 1938 | ALS |
44.6 | 273. | N/A | de Boer, 1936 | See also Jackowski, 1974.; AC |
43.3 | 226. | A | Mündel, 1913 | Based on data from 214. to 238. K.; AC |
Enthalpy of fusion
ΔfusH (kJ/mol) | Temperature (K) | Method | Reference | Comment |
---|---|---|---|---|
9.8663 | 278.69 | N/A | Oliver, Eaton, et al., 1948 | DH |
9.916 | 278.65 | N/A | Ziegler and Andrews, 1942 | DH |
9.87 | 278.7 | C | Domalski and Hearing, 1996 | See also Andrews, Lynn, et al., 1926 and Ziegler and Andrews, 1942.; AC |
9.300 | 279.1 | N/A | Smith, 1979 | DH |
8.950 | 278.8 | N/A | Pacor, 1967 | DH |
9.937 | 278.6 | N/A | Tschamler, 1948 | DH |
9.803 | 278.6 | N/A | Huffman, Parks, et al., 1930 | DH |
9.875 | 278.55 | N/A | Andrews, Lynn, et al., 1926 | DH |
10.000 | 278.64 | N/A | Maass and Walbauer, 1925 | DH |
Entropy of fusion
ΔfusS (J/mol*K) | Temperature (K) | Reference | Comment |
---|---|---|---|
35.40 | 278.69 | Oliver, Eaton, et al., 1948 | DH |
35.59 | 278.65 | Ziegler and Andrews, 1942 | DH |
33.3 | 279.1 | Smith, 1979 | DH |
32.1 | 278.8 | Pacor, 1967 | DH |
35.19 | 278.6 | Huffman, Parks, et al., 1930 | DH |
35.5 | 278.55 | Andrews, Lynn, et al., 1926 | DH |
35.9 | 278.64 | Maass and Walbauer, 1925 | DH |
Reaction thermochemistry data
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Reactions 1 to 50
By formula: Cl- + C6H6 = (Cl- • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 25.1 ± 1.9 | kJ/mol | N/A | Tschurl, Ueberfluss, et al., 2007 | gas phase; B |
ΔrH° | 39. ± 8.4 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 41.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrH° | 36. | kJ/mol | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
ΔrH° | 43.5 | kJ/mol | PHPMS | Sunner, Nishizawa, et al., 1981 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 74.9 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 71. | J/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
ΔrS° | 71.5 | J/mol*K | N/A | Larson and McMahon, 1984, 2 | gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M |
ΔrS° | 92. | J/mol*K | N/A | Sunner, Nishizawa, et al., 1981 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 17. ± 11. | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
ΔrG° | 16. ± 6.7 | kJ/mol | IMRE | Chowdhury and Kebarle, 1986 | gas phase; B |
ΔrG° | 20. ± 8.4 | kJ/mol | IMRE | Larson and McMahon, 1984 | gas phase; B,M |
ΔrG° | 15.9 | kJ/mol | IMRE | French, Ikuta, et al., 1982 | gas phase; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
15. | 300. | PHPMS | Paul and Kebarle, 1991 | gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M |
16. | 300. | PHPMS | Chowdhury and Kebarle, 1986 | gas phase; M |
16. | 300. | PHPMS | Sunner, Nishizawa, et al., 1981 | gas phase; Entropy change calculated or estimated; M |
C6H5- + =
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 1678.7 ± 2.1 | kJ/mol | G+TS | Davico, Bierbaum, et al., 1995 | gas phase; Revised per Ervin and DeTuro, 2002 change in NH3 acidity. Alecu, Gao, et al., 2007 using thermal methods, agrees with this BDE: 112.8±0.6; value altered from reference due to change in acidity scale; B |
ΔrH° | 1678.5 ± 0.88 | kJ/mol | D-EA | Gunion, Gilles, et al., 1992 | gas phase; B |
ΔrH° | 1677. ± 10. | kJ/mol | TDEq | Meot-ner and Sieck, 1986 | gas phase; B |
ΔrH° | 1680. ± 42. | kJ/mol | CIDT | Graul and Squires, 1990 | gas phase; B |
ΔrH° | 1665. ± 23. | kJ/mol | G+TS | Bohme and Young, 1971 | gas phase; B |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 1641.8 ± 1.7 | kJ/mol | IMRE | Davico, Bierbaum, et al., 1995 | gas phase; Revised per Ervin and DeTuro, 2002 change in NH3 acidity. Alecu, Gao, et al., 2007 using thermal methods, agrees with this BDE: 112.8±0.6; value altered from reference due to change in acidity scale; B |
ΔrG° | 1636. ± 8.4 | kJ/mol | TDEq | Meot-ner and Sieck, 1986 | gas phase; B |
ΔrG° | 1632. ± 27. | kJ/mol | IMRB | Bartmess and McIver Jr., 1979 | gas phase; B |
ΔrG° | 1628. ± 23. | kJ/mol | IMRB | Bohme and Young, 1971 | gas phase; B |
By formula: C6H6+ + C6H6 = (C6H6+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 60. ± 30. | kJ/mol | AVG | N/A | Average of 7 out of 10 values; Individual data points |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 120. | J/mol*K | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase; M |
ΔrS° | 110. | J/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
ΔrS° | 96. | J/mol*K | HPMS | Field, Hamlet, et al., 1969 | gas phase; M |
By formula: Li+ + C6H6 = (Li+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 161. ± 13. | kJ/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
ΔrH° | 159. | kJ/mol | ICR | Woodin and Beauchamp, 1978 | gas phase; switching reaction(Li+)H2O, Entropy change calculated or estimated; Dzidic and Kebarle, 1970 extrapolated; M |
ΔrH° | 153. | kJ/mol | ICR | Staley and Beauchamp, 1975 | gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 115. | J/mol*K | N/A | Woodin and Beauchamp, 1978 | gas phase; switching reaction(Li+)H2O, Entropy change calculated or estimated; Dzidic and Kebarle, 1970 extrapolated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 124. | kJ/mol | ICR | Woodin and Beauchamp, 1978 | gas phase; switching reaction(Li+)H2O, Entropy change calculated or estimated; Dzidic and Kebarle, 1970 extrapolated; M |
By formula: Br- + C6H6 = (Br- • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38. ± 8.4 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 71.1 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
ΔrS° | 71. | J/mol*K | N/A | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 10. ± 4.2 | kJ/mol | IMRE | Paul and Kebarle, 1991 | gas phase; B |
ΔrG° | 16. ± 11. | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
0.0 | 423. | PHPMS | Paul and Kebarle, 1991 | gas phase; Entropy change calculated or estimated; M |
By formula: (Na+ • C6H6) + C6H6 = (Na+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 81. ± 5. | kJ/mol | AVG | N/A | Average of 7 values; Individual data points |
By formula: Na+ + C6H6 = (Na+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 95.4 ± 5.9 | kJ/mol | CIDC | Amicangelo and Armentrout, 2001 | Anchor NH3=24.41; RCD |
ΔrH° | 88.3 ± 5.0 | kJ/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
ΔrH° | 88.3 ± 4.6 | kJ/mol | CIDT | Armentrout and Rodgers, 2000 | RCD |
ΔrH° | 117. | kJ/mol | HPMS | Guo, Purnell, et al., 1990 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 131. | J/mol*K | HPMS | Guo, Purnell, et al., 1990 | gas phase; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
65.7 | 298. | IMRE | McMahon and Ohanessian, 2000 | Anchor alanine=39.89; RCD |
By formula: C9H13N+ + C6H6 = (C9H13N+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 46.9 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | N/A | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
11. | 331. | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
By formula: C7H9N+ + C6H6 = (C7H9N+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 51.5 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | N/A | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 19. | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
By formula: C8H11N+ + C6H6 = (C8H11N+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 41.8 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | N/A | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 9.2 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; Entropy change calculated or estimated; M |
By formula: C10H10Fe+ + C6H6 = (C10H10Fe+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 30. | kJ/mol | PHPMS | Meot-Ner (Mautner), 1989 | gas phase; Entropy change calculated or estimated, ΔrH<, DG<; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | N/A | Meot-Ner (Mautner), 1989 | gas phase; Entropy change calculated or estimated, ΔrH<, DG<; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
13. | 252. | PHPMS | Meot-Ner (Mautner), 1989 | gas phase; Entropy change calculated or estimated, ΔrH<, DG<; M |
By formula: (Co+ • C6H6) + C6H6 = (Co+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 167. ± 14. | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 116. | J/mol*K | SIDT | Kemper, Bushnell, et al., 1993 | gas phase; ΔrS(490 K); M |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
167. (+13.,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M | |
113. (+4.2,-0.) | SIDT | Kemper, Bushnell, et al., 1993 | gas phase; ΔrS(490 K); M |
By formula: C7H8+ + C6H6 = (C7H8+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 51.0 | kJ/mol | MPI | Ernstberger, Krause, et al., 1990 | gas phase; M |
ΔrH° | 23. | kJ/mol | PI | Ruhl, Bisling, et al., 1986 | gas phase; from vIP of perpendicular dimer; M |
ΔrH° | 51.9 | kJ/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
By formula: C2H7O+ + C6H6 = (C2H7O+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 88. | kJ/mol | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 100. | J/mol*K | N/A | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; Entropy change calculated or estimated; M |
Free energy of reaction
ΔrG° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
36. | 491. | PHPMS | Deakyne and Meot-Ner (Mautner), 1985 | gas phase; Entropy change calculated or estimated; M |
By formula: (K+ • C6H6 • H2O) + C6H6 = (K+ • 2C6H6 • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 60.2 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+ 3H2O)C6H6, Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 126. | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+ 3H2O)C6H6, Searles and Kebarle, 1969; M |
By formula: (K+ • 2H2O • C6H6) + H2O = (K+ • 3H2O • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 49.4 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+)4H2O; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+)4H2O; Searles and Kebarle, 1969; M |
By formula: (K+ • H2O • C6H6) + H2O = (K+ • 2H2O • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 53.1 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+)3H2O; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 89.5 | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle,switching reaction(K+)3H2O; Searles and Kebarle, 1969; M |
By formula: I- + C6H6 = (I- • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 26. ± 8.4 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B,M |
ΔrH° | 38. ± 4.2 | kJ/mol | TDAs | Caldwell, Masucci, et al., 1989 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 59.4 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1988 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 8. ± 11. | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1988 | gas phase; B |
By formula: C3H3+ + C6H6 = (C3H3+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38. | kJ/mol | HPMS | Field, Hamlet, et al., 1969 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 40. | J/mol*K | HPMS | Field, Hamlet, et al., 1969 | gas phase; Entropy change is questionable; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 30. | kJ/mol | HPMS | Field, Hamlet, et al., 1969 | gas phase; Entropy change is questionable; M |
By formula: (K+ • H2O • 2C6H6) + H2O = (K+ • 2H2O • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 51.0 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 123. | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; From thermochemical cycle(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M |
By formula: (C6H6+ • 2C6H6) + C6H6 = (C6H6+ • 3C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 29. | kJ/mol | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase; Entropy change calculated or estimated; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 84. | J/mol*K | N/A | Hiraoka, Fujimaki, et al., 1991 | gas phase; Entropy change calculated or estimated; M |
By formula: (K+ • C6H6 • 2H2O) + C6H6 = (K+ • 2C6H6 • 2H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 53.6 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 141. | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M |
By formula: Cr+ + C6H6 = (Cr+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 168. | kJ/mol | MID | Lin, Chen, et al., 1997 | RCD |
ΔrH° | 164. ± 14. | kJ/mol | RAK | Lin and Dunbar, 1997 | RCD |
ΔrH° | 170. ± 10. | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
170. (+9.6,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (K+ • 2C6H6) + H2O = (K+ • H2O • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 57.3 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ 2H2O)C6H6; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 109. | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ 2H2O)C6H6; Searles and Kebarle, 1969; M |
By formula: (K+ • C6H6) + H2O = (K+ • H2O • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 75.7 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ C6H6)C6H6; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 125. | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+ C6H6)C6H6; Searles and Kebarle, 1969; M |
By formula: (K+ • 2H2O) + C6H6 = (K+ • C6H6 • 2H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 56.1 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)3H2O; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 102. | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)3H2O; Searles and Kebarle, 1969; M |
By formula: (K+ • 3H2O) + C6H6 = (K+ • C6H6 • 3H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 52.7 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)4H2O; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 115. | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)4H2O; Searles and Kebarle, 1969; M |
By formula: (K+ • H2O) + C6H6 = (K+ • C6H6 • H2O)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 70.3 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)2H2O; Searles and Kebarle, 1969; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 113. | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; switching reaction(K+)2H2O; Searles and Kebarle, 1969; M |
By formula: (Cr+ • C6H6) + C6H6 = (Cr+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 212. ± 38. | kJ/mol | RAK | Lin and Dunbar, 1997 | RCD |
ΔrH° | 232. ± 18. | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
231. (+18.,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: F- + C6H6 = (F- • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 64.02 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1987 | gas phase; B,M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 81.6 | J/mol*K | PHPMS | Hiraoka, Mizuse, et al., 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrG° | 39.3 | kJ/mol | TDAs | Hiraoka, Mizuse, et al., 1987 | gas phase; B |
By formula: Mn+ + C6H6 = (Mn+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 144. | kJ/mol | MID | Lin, Chen, et al., 1997 | RCD |
ΔrH° | 133. ± 9.2 | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
133. (+8.8,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: V+ + C6H6 = (V+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | >230. | kJ/mol | RAK | Gapeev and Dunbar, 2002 | RCD |
ΔrH° | 234. ± 10. | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
233. (+9.6,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: Fe+ + C6H6 = (Fe+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 197. | kJ/mol | RAK | Gapeev and Dunbar, 2002 | RCD |
ΔrH° | 207. ± 12. | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
208. (+9.6,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: Ti+ + C6H6 = (Ti+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 213. | kJ/mol | RAK | Gapeev and Dunbar, 2002 | RCD |
ΔrH° | 259. ± 9.2 | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
259. (+8.8,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (K+ • C6H6) + C6H6 = (K+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 67.4 ± 7.1 | kJ/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
ΔrH° | 78.7 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 142. | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
By formula: C4H9+ + C6H6 = (C4H9+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 92. | kJ/mol | PHPMS | Sen Sharma, Ikuta, et al., 1982 | gas phase; forms protonated t-butylbenzene; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 210. | J/mol*K | PHPMS | Sen Sharma, Ikuta, et al., 1982 | gas phase; forms protonated t-butylbenzene; M |
By formula: (C6H6+ • C6H6) + C6H6 = (C6H6+ • 2C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 33. ± 2. | kJ/mol | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 82.8 | J/mol*K | PHPMS | Hiraoka, Fujimaki, et al., 1991 | gas phase; M |
By formula: K+ + C6H6 = (K+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 73. ± 4. | kJ/mol | CIDT | Amicangelo and Armentrout, 2000 | RCD |
ΔrH° | 80.3 | kJ/mol | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 103. | J/mol*K | HPMS | Sunner, Nishizawa, et al., 1981 | gas phase; M |
By formula: C6H7N+ + C6H6 = (C6H7N+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 49.8 | kJ/mol | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 94.6 | J/mol*K | PHPMS | Meot-Ner (Mautner) and El-Shall, 1986 | gas phase; M |
By formula: C11H10+ + C6H6 = (C11H10+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 38. | kJ/mol | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 100. | J/mol*K | PHPMS | El-Shall and Meot-Ner (Mautner), 1987 | gas phase; M |
By formula: C6H5Cl+ + C6H6 = (C6H5Cl+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 58.6 | kJ/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
By formula: C9H12+ + C6H6 = (C9H12+ • C6H6)
Bond type: Charge transfer bond (positive ion)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 44.4 | kJ/mol | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
Quantity | Value | Units | Method | Reference | Comment |
ΔrS° | 110. | J/mol*K | PHPMS | Meot-Ner (Mautner), Hamlet, et al., 1978 | gas phase; M |
By formula: NO- + C6H6 = (NO- • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 172. | kJ/mol | ICR | Reents and Freiser, 1981 | gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M |
By formula: (Fe+ • C6H6) + C6H6 = (Fe+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 187. ± 16. | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
187. (+16.,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (Ti+ • C6H6) + C6H6 = (Ti+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 253. ± 18. | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
253. (+18.,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (Mn+ • C6H6) + C6H6 = (Mn+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 203. ± 16. | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
203. (+16.,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (Ni+ • C6H6) + C6H6 = (Ni+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 147. ± 12. | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
147. (+12.,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
By formula: (Cu+ • C6H6) + C6H6 = (Cu+ • 2C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 155. ± 12. | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
155. (+12.,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
(CAS Reg. No. 79431-04-2 • 4294967295) +
= CAS Reg. No. 79431-04-2
By formula: (CAS Reg. No. 79431-04-2 • 4294967295C6H6) + C6H6 = CAS Reg. No. 79431-04-2
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 90. ± 18. | kJ/mol | Ther | Lee and Squires, 1986 | gas phase; Between SiH4, tBuOH; value altered from reference due to change in acidity scale; B |
By formula: Ni+ + C6H6 = (Ni+ • C6H6)
Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|
ΔrH° | 243. ± 11. | kJ/mol | CIDT | Meyer, Khan, et al., 1995 | RCD |
Enthalpy of reaction
ΔrH° (kJ/mol) | T (K) | Method | Reference | Comment |
---|---|---|---|---|
243. (+10.,-0.) | CID | Meyer, Khan, et al., 1995 | gas phase; guided ion beam CID; M |
IR Spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compiled by: Coblentz Society, Inc.
- GAS (70 mmHg, N2 ADDED, TOTAL PRESSURE 600 mmHg); DOW KBr FOREPRISM-GRATING; DIGITIZED BY COBLENTZ SOCIETY (BATCH II) FROM HARD COPY; 2 cm-1 resolution
- SOLUTION (10% IN CCl4 FOR 3800-1300, 10% IN CS2 FOR 1300-625, AND 10% IN CCl4 FOR 625-240 CM-1) VS. SOLVENT; PERKIN-ELMER 521 (GRATING); DIGITIZED BY NIST FROM HARD COPY (FROM TWO SEGMENTS); 4 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, IR Spectrum, UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
Due to licensing restrictions, this spectrum cannot be downloaded.
Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
---|---|
Origin | NIST Mass Spectrometry Data Center, 1990. |
NIST MS number | 114388 |
UV/Visible spectrum
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Victor Talrose, Eugeny B. Stern, Antonina A. Goncharova, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina
Spectrum
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Additional Data
View image of digitized spectrum (can be printed in landscape orientation).
View spectrum image in SVG format.
Download spectrum in JCAMP-DX format.
Source | 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, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Takehiko Shimanouchi
Symmetry: D6h 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
VS | Very strong |
S | Strong |
M | Medium |
W | Weak |
VW | Very weak |
ia | Inactive |
p | Polarized |
dp | Depolarized |
FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
B | 1~3 cm-1 uncertainty |
C | 3~6 cm-1 uncertainty |
E | 15~30 cm-1 uncertainty |
References
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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Kalali, Kohler, et al., 1987
Kalali, H.; Kohler, F.; Svejda, P.,
Excess properties of the mixture bis(2-dichlorethyl)ether (chlorex) + 2,2,4-trimethylpentane (isooctane),
Monatsh. Chem., 1987, 118, 1-18. [all data]
Tanaka, 1987
Tanaka, R.,
Excess heat capacities for mixture of benzene with n-heptane at 293.15, 298.15 and 303.15 K,
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Naziev, Bashirov, et al., 1986
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Experimental device for measurement of isobaric specific heat of electrolytes at elevated pressures,
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Isentropic compressibilities of binary liquid mixtures at 303.15 and 313.15 K,
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Ogawa and Murakami, 1985
Ogawa, H.; Murakami, S.,
Flow microcalorimeter for heat capacities of solutions,
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Tanaka, 1985
Tanaka, R.,
Excess heat capacities for mixtures of benzene with cyclopentane, methylcyclohexane, and cyclooctane at 298.15 K,
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Gorbunova, Simonov, et al., 1983
Gorbunova, N.I.; Simonov, V.M.; Shipova, V.A.,
Thermodynamic properties of benzene,
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Gorbunova, Grigoriev, et al., 1982
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Heat capacity of liquid benzene and hexafluorobenzene at atmospheric pressure,
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Grolier, Inglese, et al., 1982
Grolier, J.-P.E.; Inglese, A.; Wilhelm, E.,
Excess volumes and excess heat capacities of tetrachloroethene + cyclohexane, + methylcyclohexane, + benzene, and + toluene at 298.15 K,
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Tanaka, 1982
Tanaka, R.,
Determination of excess heat capacities of (benzene + tetrachloromethane and + cyclohexane) between 293.15 and 303.15 K by use of a Picker flow calorimeter,
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Wilhelm, Faradjzadeh, et al., 1982
Wilhelm, E.; Faradjzadeh, A.; Grolier, J.-P.E.,
Excess volumes and excess heat capacities of 2,3-dimethylbutane + butane and + toluene,
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Atalla, El-Sharkawy, et al., 1981
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The use of mixing calorimeter for measuring heat capacities of liquids,
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Wilhelm, E.; Grolier, J.-P.E.; Karbalai Ghassemi, M.H.,
Molar heat capacities of binary liquid mixtures: 1,2-dichloroethane + benzene, + toluene, and + p-xylene,
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Fortier, Benson, et al., 1976
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Fortier, J.-L.; Benson, G.C.,
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Rajagopal and Subrahmanyam, 1974
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Excess function of VE,(dVE/dp)T, and CpE of isooctane + benzene and + toluene,
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Excess thermodynamic functions of the systems: benzene + p-xylene and benzene + p-dioxan,
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Excess heat capacity of the binary systems formed by n-propyl alcohol with benzene, mesitylene and cyclohexane,
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The heat capacity of the system benzene + diphenylmethane,
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Staveley, L.A.K.; Tupman, W.I.; Hart, K.R.,
Some thermodynamice properties of the systems benzene + ethylene dichloride, benzene + carbon tetrachloride, acetone + chloroform, and acetone + carbon disulphide,
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Specific heats of some liquids and azeotropic mixtures,
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Burlew, 1940
Burlew, J.S.,
Measurement of the heat capacity of a small volume of liquid by the piezo-thermometric method. III. Heat capacity of benzene and of toluene from 8°C. to the boiling point,
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de Kolossowsky and Udowenko, 1933
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Ferguson, A.; Miller, J.T.,
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The specific heats of five organic liquids from their adiabatic temperature-pressure coefficients,
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Spectres d'absorption du benzene a l'etat vapeur et a l'etat condense dans l'ultraviolet lointain,
Compt. Rend., 1951, 233, 930-932. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References
- Symbols used in this document:
Cp,gas Constant pressure heat capacity of gas Cp,liquid Constant pressure heat capacity of liquid Cp,solid Constant pressure heat capacity of solid Pc Critical pressure S°liquid Entropy of liquid at standard conditions S°solid,1 bar Entropy of solid at standard conditions (1 bar) T Temperature Tboil Boiling point Tc Critical temperature Tfus Fusion (melting) point Ttriple Triple point temperature Vc Critical volume ΔcH°liquid Enthalpy of combustion of liquid at standard conditions ΔfH°gas Enthalpy of formation of gas at standard conditions ΔfH°liquid Enthalpy of formation of liquid at standard conditions ΔfusH Enthalpy of fusion ΔfusS Entropy of fusion ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions ΔrS° Entropy of reaction at standard conditions ΔsubH Enthalpy of sublimation ΔsubH° Enthalpy of sublimation at standard conditions ΔvapH Enthalpy of vaporization ΔvapH° Enthalpy of vaporization at standard conditions ρc Critical density - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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