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Benzene

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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), 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
Deltafgas19.8 ± 0.2kcal/molReviewRoux, Temprado, et al., 2008There 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
Deltafgas19.8kcal/molN/AGood and Smith, 1969Value computed using «DELTA»fHliquid° value of 49.0±0.5 kj/mol from Good and Smith, 1969 and «DELTA»vapH° value of 33.9 kj/mol from Prosen, Gilmont, et al., 1945.; DRB
Deltafgas19.82 ± 0.12kcal/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Deltafgas19.1kcal/molN/ALandrieu, Baylocq, et al., 1929Value computed using «DELTA»fHliquid° value of 46.0 kj/mol from Landrieu, Baylocq, et al., 1929 and «DELTA»vapH° value of 33.9 kj/mol from Prosen, Gilmont, et al., 1945.; DRB

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
7.95250.Thermodynamics Research Center, 1997GT
8.391100.
10.02150.
12.71200.
17.82273.15
19.70298.15
19.84300.
27.132400.
33.305500.
38.262600.
42.251700.
45.519800.
48.236900.
50.5281000.
52.4761100.
54.1401200.
55.5661300.
56.8001400.
57.8661500.
59.9691750.
61.4872000.
62.6082250.
63.4562500.
64.1092750.
64.6203000.

Constant pressure heat capacity of gas

Cp,gas (cal/mol*K) Temperature (K) Reference Comment
22.30 ± 0.01333.15Todd S.S., 1978Please also see Montgomery J.B., 1942, Pitzer K.S., 1943, Scott D.W., 1947.; GT
22.90341.60
23.42 ± 0.01348.15
24.85 ± 0.01368.15
25.100370.
25.041371.20
26.00 ± 0.30388.
26.501390.
26.40 ± 0.30393.
27.230402.30
27.32 ± 0.02403.15
27.600410.
28.10 ± 0.30417.
28.40 ± 0.30428.
29.491436.15
29.62 ± 0.02438.15
30.30 ± 0.30463.
31.649471.10
31.77 ± 0.02473.15
31.40 ± 0.30481.
33.33 ± 0.02500.15
34.80 ± 0.02527.15

Condensed phase thermochemistry data

Go To: Top, Gas 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 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
Deltafliquid12. ± 0.2kcal/molReviewRoux, Temprado, et al., 2008There 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
Deltafliquid11.70 ± 0.13kcal/molCcbGood and Smith, 1969ALS
Deltafliquid11.72 ± 0.12kcal/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
Deltafliquid11.0kcal/molCcbLandrieu, Baylocq, et al., 1929ALS
Quantity Value Units Method Reference Comment
Deltacliquid-781. ± 4.kcal/molAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
liquid41.410cal/mol*KN/AOliver, Eaton, et al., 1948DH
liquid41.90cal/mol*KN/AHuffman, Parks, et al., 1930Extrapolation below 90 K, 47.49 J/mol*K.; DH
Quantity Value Units Method Reference Comment
solid,1 bar10.89cal/mol*KN/AAhlberg, Blanchard, et al., 1937DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
32.431298.15Grolier, Roux-Desgranges, et al., 1993DH
32.48298.5Czarnota, 1991p = 0.1 MPa. Cp values given for the pressure range 0.1 to 68.1 MPa.; DH
32.414298.15Lainez, Rodrigo, et al., 1989DH
32.177298.15Shiohama, Ogawa, et al., 1988DH
32.445298.15Grolier, Roux-Desgranges, et al., 1987DH
32.173293.15Kalali, Kohler, et al., 1987T = 293.15, 313.15 K.; DH
32.4348298.15Tanaka, 1987DH
33.44322.05Naziev, Bashirov, et al., 1986T = 322.05, 351.15 K. p = 0.1 MPa. Unsmoothed experimental datum given as 1.7915 kJ/kg*K.; DH
32.84303.15Reddy, 1986T = 303.15, 313.15 K.; DH
32.519298.15Ogawa and Murakami, 1985DH
32.4374298.15Tanaka, 1985DH
32.562298.15Gorbunova, Simonov, et al., 1983T = 283.78 to 348.47 K. Cp = 1.3943 - 5.857x10-4T + 5.89x10-6T2 kJ/kg*K. Cp value calculated from equation.; DH
32.62300.Gorbunova, Grigoriev, et al., 1982T = 280 to 353 K. Data also given by equation.; DH
32.43298.15Grolier, Inglese, et al., 1982T = 298.15 K.; DH
32.443298.15Tanaka, 1982Temperatures 293.15, 298.15, 303.15 K.; DH
32.409298.15Wilhelm, Faradjzadeh, et al., 1982DH
31.93293.15Atalla, El-Sharkawy, et al., 1981DH
32.481298.15Vesely, Zabransky, et al., 1979DH
32.412298.15Grolier, Wilhelm, et al., 1978DH
32.481298.15Vesely, Svoboda, et al., 1977T = 298 to 318 K.; DH
32.409298.15Wilhelm, Grolier, et al., 1977DH
32.447298.15Fortier, Benson, et al., 1976DH
32.4474298.15Fortier and Benson, 1976DH
32.43298.15Rajagopal and Subrahmanyam, 1974T = 298.15 to 323.15 K.; DH
32.10298.Deshpande and Bhatagadde, 1971T = 298 to 318 K.; DH
32.48298.15Hyder Khan and Subrahmanyam, 1971T = 298; 313 K.; DH
32.48298.Subrahmanyam and Khan, 1969DH
32.36298.Recko, 1968T = 24 to 40°C, equation only.; DH
31.1298.Pacor, 1967DH
32.17293.Rastorguev and Ganiev, 1967T = 293 to 353 K.; DH
32.337300.Findenegg, Gruber, et al., 1965DH
32.261298.Rabinovich and Nikolaev, 1962T = 10 to 35°C.; DH
32.29316.Swietoslawski and Zielenkiewicz, 1960Mean value 21 to 66°C.; DH
32.60303.Duff and Everett, 1956T = 303 to 353 K.; DH
32.321298.Staveley, Tupman, et al., 1955T = 288 to 347 K.; DH
7.60293.Sieg, Crtzen, et al., 1951DH
32.519298.15Oliver, Eaton, et al., 1948T = 13 to 337 K.; DH
28.4295.Tschamler, 1948DH
31.91298.Kurbatov, 1947T = 9 to 80°C, mean Cp, five temperatures.; DH
32.50298.1Zhdanov, 1941T = 8 to 46°C.; DH
32.371298.2Burlew, 1940T = 281 to 353 K.; DH
31.41287.8Kolosovskii and Udovenko, 1934DH
31.41287.8de Kolossowsky and Udowenko, 1933DH
31.41298.15Ferguson and Miller, 1933T = 293 to 323 K. Data calculated from equation.; DH
32.29298.1Richards and Wallace, 1932T = 293 to 333 K.; DH
34.314323.15Fiock, Ginnings, et al., 1931T = 50 to 110°C.; DH
32.29300.0Huffman, Parks, et al., 1930T = 93 to 300 K. Value is unsmoothed experimental datum.; DH
31.60298.Andrews, Lynn, et al., 1926T = -18 to 110°C.; DH
31.81293.2Williams and Daniels, 1925T = 20 to 60°C.; DH
32.00303.Willams and Daniels, 1924T = 303 to 333 K. Equation only.; DH
32.79298.Dejardin, 1919T = 24 to 50°C.; DH
31.91298.von Reis, 1881T = 292 to 364 K.; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
11.4490.Ahlberg, Blanchard, et al., 1937T = 4 to 93 K.; DH
23.4223.9Aoyama and Kanda, 1935T = 82 to 224 K. Value is unsmoothed experimental datum.; DH
28.30273.Maass and Walbauer, 1925T = 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), 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
Tboil353.3 ± 0.1KAVGN/AAverage of 147 out of 183 values; Individual data points
Quantity Value Units Method Reference Comment
Tfus278.64 ± 0.08KAVGN/AAverage of 57 out of 69 values; Individual data points
Quantity Value Units Method Reference Comment
Ttriple278.5 ± 0.6KAVGN/AAverage of 9 values; Individual data points
Quantity Value Units Method Reference Comment
Tc562.0 ± 0.8KAVGN/AAverage of 36 out of 41 values; Individual data points
Quantity Value Units Method Reference Comment
Pc48.3 ± 0.4atmAVGN/AAverage of 24 out of 26 values; Individual data points
Quantity Value Units Method Reference Comment
Vc0.25 ± 0.03l/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
rhoc3.9 ± 0.2mol/lAVGN/AAverage of 12 values; Individual data points
Quantity Value Units Method Reference Comment
Deltavap8.10 ± 0.03kcal/molAVGN/AAverage of 10 out of 11 values; Individual data points
Quantity Value Units Method Reference Comment
Deltasub10.6kcal/molTE,MEKruif, 1980Based on data from 183. - 197. K.; AC

Enthalpy of vaporization

DeltavapH (kcal/mol) Temperature (K) Method Reference Comment
7.342353.3N/AMajer and Svoboda, 1985 
7.93320.N/ALubomska, Banas, et al., 2002Based on data from 305. - 345. K.; AC
8.51258. - 313.GCLiu and Dickhut, 1994AC
8.01311.EBAmbrose, Ewing, et al., 1990Based on data from 296. - 377. K.; AC
7.98307.CDong, Lin, et al., 1988AC
7.91314.CDong, Lin, et al., 1988AC
7.74324.CDong, Lin, et al., 1988AC
7.62332.CDong, Lin, et al., 1988AC
7.50344.CDong, Lin, et al., 1988AC
7.31353.CDong, Lin, et al., 1988AC
8.22294.AStephenson and Malanowski, 1987Based on data from 279. - 377. K.; AC
7.53368.AStephenson and Malanowski, 1987Based on data from 353. - 422. K.; AC
7.22435.AStephenson and Malanowski, 1987Based on data from 420. - 502. K.; AC
7.24516.AStephenson and Malanowski, 1987Based on data from 501. - 562. K.; AC
7.36352.N/ANatarajan, 1983AC
7.29361.N/ANatarajan, 1983AC
7.22366.N/ANatarajan, 1983AC
8.44343.N/ATsonopoulos and Wilson, 1983Based on data from 313. - 373. K.; AC
7.4350.N/ARao and Viswanath, 1977AC
7.89 ± 0.02313.CSvoboda, Veselý, et al., 1973AC
7.70 ± 0.02328.CSvoboda, Veselý, et al., 1973AC
7.60 ± 0.02333.CSvoboda, Veselý, et al., 1973AC
7.50 ± 0.02343.CSvoboda, Veselý, et al., 1973AC
7.39 ± 0.02353.CSvoboda, Veselý, et al., 1973AC
7.79 ± 0.1313.DSCMita, Imai, et al., 1971AC
7.8 ± 0.1328.DSCMita, Imai, et al., 1971AC
7.55 ± 0.1345.DSCMita, Imai, et al., 1971AC
8.15299.N/AForziati, Norris, et al., 1949Based on data from 284. - 354. K.; AC
8.15293.N/AYarym-Agaev, Fedos'ev, et al., 1949AC
8.15297.N/AThomson, 1946Based on data from 282. - 354. K.; AC
7.46294.N/AScott and Brickwedde, 1945AC
8.15303.MMWillingham, Taylor, et al., 1945Based on data from 288. - 354. K.; AC
7.98313.EBSmith, 1941Based on data from 298. - 373. K.; AC
8.25288.N/AStuckey and Saylor, 1940Based on data from 273. - 348. K.; AC

Enthalpy of vaporization

ΔvapH = A exp(-αTr) (1 − Tr)β
    ΔvapH = Enthalpy of vaporization (at saturation pressure) (kcal/mol)
    Tr = reduced temperature (T / Tc)

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Temperature (K) 293. - 469.
A (kcal/mol) 11.33
alpha 0.1231
beta 0.3602
Tc (K) 562.1
ReferenceMajer 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 - 373.54.720121660.652-1.461Eon, Pommier, et al., 1971Coefficents calculated by NIST from author's data.
297.9 - 318.0.1402039.165-261.236Deshpande and Pandya, 1967Coefficents calculated by NIST from author's data.
421.56 - 554.84.597911701.07320.806Kalafati, Rasskazov, et al., 1967Coefficents calculated by NIST from author's data.
287.70 - 354.074.012431203.835-53.226Williamham, Taylor, et al., 1945 

Enthalpy of sublimation

DeltasubH (kcal/mol) Temperature (K) Method Reference Comment
9.97258. - 273.N/ALiu and Dickhut, 1994AC
10.8264.AStephenson and Malanowski, 1987Based on data from 223. - 279. K. See also Ha, Morrison, et al., 1976.; AC
10.8278.N/AHessler, 1984AC
12.9 ± 0.2193.N/ADe Kruif and Van Ginkel, 1977AC
11.8 ± 0.1193.N/ADe Kruif and Van Ginkel, 1977AC
10.9279.MMJackowski, 1974Based on data from 221. - 268. K.; AC
10.5261.N/AJones, 1960AC
10.3229.N/AJones, 1960AC
10.7279.N/AMilazzo, 1956AC
11.1282.AStull, 1947Based on data from 263. - 270. K.; AC
9.2303.VWolf and Weghofer, 1938ALS
10.7273.N/Ade Boer, 1936See also Jackowski, 1974.; AC
10.3226.AMündel, 1913Based on data from 214. - 238. K.; AC

Enthalpy of fusion

DeltafusH (kcal/mol) Temperature (K) Method Reference Comment
2.3581278.69N/AOliver, Eaton, et al., 1948DH
2.370278.65N/AZiegler and Andrews, 1942DH
2.36278.7CDomalski and Hearing, 1996See also Andrews, Lynn, et al., 1926 and Ziegler and Andrews, 1942.; AC
2.223279.1N/ASmith, 1979DH
2.139278.8N/APacor, 1967DH
2.375278.6N/ATschamler, 1948DH
2.343278.6N/AHuffman, Parks, et al., 1930DH
2.360278.55N/AAndrews, Lynn, et al., 1926DH
2.3901278.64N/AMaass and Walbauer, 1925DH

Entropy of fusion

DeltafusS (cal/mol*K) Temperature (K) Reference Comment
8.461278.69Oliver, Eaton, et al., 1948DH
8.506278.65Ziegler and Andrews, 1942DH
7.96279.1Smith, 1979DH
7.67278.8Pacor, 1967DH
8.411278.6Huffman, Parks, et al., 1930DH
8.48278.55Andrews, Lynn, et al., 1926DH
8.58278.64Maass and Walbauer, 1925DH

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, 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 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

Chlorine anion + Benzene = (Chlorine anion bullet Benzene)

By formula: Cl- + C6H6 = (Cl- bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar6.00 ± 0.46kcal/molN/ATschurl, Ueberfluss, et al., 2007gas phase; B
Deltar9.4 ± 2.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar9.90kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Deltar8.7kcal/molPHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Deltar10.4kcal/molPHPMSSunner, Nishizawa, et al., 1981gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar17.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar17.cal/mol*KN/APaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
Deltar17.1cal/mol*KN/ALarson and McMahon, 1984, 2gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
Deltar22.cal/mol*KN/ASunner, Nishizawa, et al., 1981gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar4.0 ± 2.6kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
Deltar3.8 ± 1.6kcal/molIMREChowdhury and Kebarle, 1986gas phase; B
Deltar4.8 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B,M
Deltar3.80kcal/molIMREFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
3.6300.PHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
3.8300.PHPMSChowdhury and Kebarle, 1986gas phase; M
3.8300.PHPMSSunner, Nishizawa, et al., 1981gas phase; Entropy change calculated or estimated; M

C6H5- + Hydrogen cation = Benzene

By formula: C6H5- + H+ = C6H6

Quantity Value Units Method Reference Comment
Deltar401.22 ± 0.50kcal/molG+TSDavico, Bierbaum, et al., 1995gas 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
Deltar401.16 ± 0.21kcal/molD-EAGunion, Gilles, et al., 1992gas phase; B
Deltar400.7 ± 2.5kcal/molTDEqMeot-ner and Sieck, 1986gas phase; B
Deltar401. ± 10.kcal/molCIDTGraul and Squires, 1990gas phase; B
Deltar398.0 ± 5.6kcal/molG+TSBohme and Young, 1971gas phase; B
Quantity Value Units Method Reference Comment
Deltar392.40 ± 0.40kcal/molIMREDavico, Bierbaum, et al., 1995gas 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
Deltar390.9 ± 2.0kcal/molTDEqMeot-ner and Sieck, 1986gas phase; B
Deltar390.1 ± 6.5kcal/molIMRBBartmess and McIver Jr., 1979gas phase; B
Deltar389.2 ± 5.5kcal/molIMRBBohme and Young, 1971gas phase; B

C6H6+ + Benzene = (C6H6+ bullet Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar14. ± 8.kcal/molAVGN/AAverage of 7 out of 10 values; Individual data points
Quantity Value Units Method Reference Comment
Deltar28.8cal/mol*KPHPMSHiraoka, Fujimaki, et al., 1991gas phase; M
Deltar27.cal/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Deltar23.cal/mol*KHPMSField, Hamlet, et al., 1969gas phase; M

Lithium ion (1+) + Benzene = (Lithium ion (1+) bullet Benzene)

By formula: Li+ + C6H6 = (Li+ bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar38.5 ± 3.2kcal/molCIDTAmicangelo and Armentrout, 2000RCD
Deltar37.9kcal/molICRWoodin and Beauchamp, 1978gas phase; switching reaction(Li+)H2O, Entropy change calculated or estimated; Dzidic and Kebarle, 1970 extrapolated; M
Deltar36.5kcal/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M
Quantity Value Units Method Reference Comment
Deltar27.5cal/mol*KN/AWoodin and Beauchamp, 1978gas phase; switching reaction(Li+)H2O, Entropy change calculated or estimated; Dzidic and Kebarle, 1970 extrapolated; M
Quantity Value Units Method Reference Comment
Deltar29.7kcal/molICRWoodin and Beauchamp, 1978gas phase; switching reaction(Li+)H2O, Entropy change calculated or estimated; Dzidic and Kebarle, 1970 extrapolated; M

Bromine anion + Benzene = (Bromine anion bullet Benzene)

By formula: Br- + C6H6 = (Br- bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar9.0 ± 2.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar17.0cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Deltar17.cal/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar2.5 ± 1.0kcal/molIMREPaul and Kebarle, 1991gas phase; B
Deltar3.9 ± 2.6kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
0.0423.PHPMSPaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M

(Sodium ion (1+) bullet Benzene) + Benzene = (Sodium ion (1+) bullet 2Benzene)

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

Quantity Value Units Method Reference Comment
Deltar20. ± 1.kcal/molAVGN/AAverage of 7 values; Individual data points

Sodium ion (1+) + Benzene = (Sodium ion (1+) bullet Benzene)

By formula: Na+ + C6H6 = (Na+ bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar22.8 ± 1.4kcal/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
Deltar21.1 ± 1.2kcal/molCIDTAmicangelo and Armentrout, 2000RCD
Deltar21.1 ± 1.1kcal/molCIDTArmentrout and Rodgers, 2000RCD
Deltar28.0kcal/molHPMSGuo, Purnell, et al., 1990gas phase; M
Quantity Value Units Method Reference Comment
Deltar31.2cal/mol*KHPMSGuo, Purnell, et al., 1990gas phase; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
15.7298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

C9H13N+ + Benzene = (C9H13N+ bullet Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar11.2kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
2.6331.PHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

C7H9N+ + Benzene = (C7H9N+ bullet Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar12.3kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar4.6kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

C8H11N+ + Benzene = (C8H11N+ bullet Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar10.0kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar2.2kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

C10H10Fe+ + Benzene = (C10H10Fe+ bullet Benzene)

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

Quantity Value Units Method Reference Comment
Deltar8.kcal/molPHPMSMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, «DELTA»rH<, DG<; M
Quantity Value Units Method Reference Comment
Deltar20.cal/mol*KN/AMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, «DELTA»rH<, DG<; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
3.0252.PHPMSMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, «DELTA»rH<, DG<; M

(Cobalt ion (1+) bullet Benzene) + Benzene = (Cobalt ion (1+) bullet 2Benzene)

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

Quantity Value Units Method Reference Comment
Deltar39.9 ± 3.3kcal/molCIDTMeyer, Khan, et al., 1995RCD
Quantity Value Units Method Reference Comment
Deltar27.8cal/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rS(490 K); M

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
39.9 (+3.2,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M
27.0 (+1.0,-0.) SIDTKemper, Bushnell, et al., 1993gas phase; «DELTA»rS(490 K); M

C7H8+ + Benzene = (C7H8+ bullet Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar12.2kcal/molMPIErnstberger, Krause, et al., 1990gas phase; M
Deltar5.5kcal/molPIRuhl, Bisling, et al., 1986gas phase; from vIP of perpendicular dimer; M
Deltar12.4kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

C2H7O+ + Benzene = (C2H7O+ bullet Benzene)

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

Quantity Value Units Method Reference Comment
Deltar21.kcal/molPHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar25.cal/mol*KN/ADeakyne and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated; M

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
8.7491.PHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated; M

(Potassium ion (1+) bullet Benzene bullet Water) + Benzene = (Potassium ion (1+) bullet 2Benzene bullet Water)

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

Quantity Value Units Method Reference Comment
Deltar14.4kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle,switching reaction(K+ 3H2O)C6H6, Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
Deltar30.1cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle,switching reaction(K+ 3H2O)C6H6, Searles and Kebarle, 1969; M

(Potassium ion (1+) bullet 2Water bullet Benzene) + Water = (Potassium ion (1+) bullet 3Water bullet Benzene)

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

Quantity Value Units Method Reference Comment
Deltar11.8kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle,switching reaction(K+)4H2O; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
Deltar26.3cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle,switching reaction(K+)4H2O; Searles and Kebarle, 1969; M

(Potassium ion (1+) bullet Water bullet Benzene) + Water = (Potassium ion (1+) bullet 2Water bullet Benzene)

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

Quantity Value Units Method Reference Comment
Deltar12.7kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle,switching reaction(K+)3H2O; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
Deltar21.4cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle,switching reaction(K+)3H2O; Searles and Kebarle, 1969; M

Iodide + Benzene = (Iodide bullet Benzene)

By formula: I- + C6H6 = (I- bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar6.1 ± 2.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Deltar9.1 ± 1.0kcal/molTDAsCaldwell, Masucci, et al., 1989gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar14.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar1.8 ± 2.6kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

C3H3+ + Benzene = (C3H3+ bullet Benzene)

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

Quantity Value Units Method Reference Comment
Deltar9.0kcal/molHPMSField, Hamlet, et al., 1969gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar9.cal/mol*KHPMSField, Hamlet, et al., 1969gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
Deltar6.kcal/molHPMSField, Hamlet, et al., 1969gas phase; Entropy change is questionable; M

(Potassium ion (1+) bullet Water bullet 2Benzene) + Water = (Potassium ion (1+) bullet 2Water bullet 2Benzene)

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

Quantity Value Units Method Reference Comment
Deltar12.2kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
Deltar29.4cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M

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

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar7.0kcal/molPHPMSHiraoka, Fujimaki, et al., 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
Deltar20.cal/mol*KN/AHiraoka, Fujimaki, et al., 1991gas phase; Entropy change calculated or estimated; M

(Potassium ion (1+) bullet Benzene bullet 2Water) + Benzene = (Potassium ion (1+) bullet 2Benzene bullet 2Water)

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

Quantity Value Units Method Reference Comment
Deltar12.8kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
Deltar33.7cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M

Chromium ion (1+) + Benzene = (Chromium ion (1+) bullet Benzene)

By formula: Cr+ + C6H6 = (Cr+ bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar40.2kcal/molMIDLin, Chen, et al., 1997RCD
Deltar39.2 ± 3.3kcal/molRAKLin and Dunbar, 1997RCD
Deltar40.6 ± 2.4kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
40.6 (+2.3,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

(Potassium ion (1+) bullet 2Benzene) + Water = (Potassium ion (1+) bullet Water bullet 2Benzene)

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

Quantity Value Units Method Reference Comment
Deltar13.7kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ 2H2O)C6H6; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
Deltar26.1cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ 2H2O)C6H6; Searles and Kebarle, 1969; M

(Potassium ion (1+) bullet Benzene) + Water = (Potassium ion (1+) bullet Water bullet Benzene)

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

Quantity Value Units Method Reference Comment
Deltar18.1kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ C6H6)C6H6; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
Deltar29.9cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ C6H6)C6H6; Searles and Kebarle, 1969; M

(Potassium ion (1+) bullet 2Water) + Benzene = (Potassium ion (1+) bullet Benzene bullet 2Water)

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

Quantity Value Units Method Reference Comment
Deltar13.4kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)3H2O; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
Deltar24.3cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)3H2O; Searles and Kebarle, 1969; M

(Potassium ion (1+) bullet 3Water) + Benzene = (Potassium ion (1+) bullet Benzene bullet 3Water)

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

Quantity Value Units Method Reference Comment
Deltar12.6kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)4H2O; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
Deltar27.6cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)4H2O; Searles and Kebarle, 1969; M

(Potassium ion (1+) bullet Water) + Benzene = (Potassium ion (1+) bullet Benzene bullet Water)

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

Quantity Value Units Method Reference Comment
Deltar16.8kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)2H2O; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
Deltar27.1cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)2H2O; Searles and Kebarle, 1969; M

(Chromium ion (1+) bullet Benzene) + Benzene = (Chromium ion (1+) bullet 2Benzene)

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

Quantity Value Units Method Reference Comment
Deltar50.7 ± 9.1kcal/molRAKLin and Dunbar, 1997RCD
Deltar55.4 ± 4.3kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
55.3 (+4.4,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

Fluorine anion + Benzene = (Fluorine anion bullet Benzene)

By formula: F- + C6H6 = (F- bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar15.30kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar19.5cal/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar9.40kcal/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B

Manganese ion (1+) + Benzene = (Manganese ion (1+) bullet Benzene)

By formula: Mn+ + C6H6 = (Mn+ bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar34.4kcal/molMIDLin, Chen, et al., 1997RCD
Deltar31.8 ± 2.2kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
31.8 (+2.1,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

Vanadium ion (1+) + Benzene = (Vanadium ion (1+) bullet Benzene)

By formula: V+ + C6H6 = (V+ bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar>55.kcal/molRAKGapeev and Dunbar, 2002RCD
Deltar55.9 ± 2.4kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
55.8 (+2.3,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

Iron ion (1+) + Benzene = (Iron ion (1+) bullet Benzene)

By formula: Fe+ + C6H6 = (Fe+ bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar47.1kcal/molRAKGapeev and Dunbar, 2002RCD
Deltar49.5 ± 2.9kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
49.6 (+2.3,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

Titanium ion (1+) + Benzene = (Titanium ion (1+) bullet Benzene)

By formula: Ti+ + C6H6 = (Ti+ bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar50.9kcal/molRAKGapeev and Dunbar, 2002RCD
Deltar61.9 ± 2.2kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
61.8 (+2.1,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

(Potassium ion (1+) bullet Benzene) + Benzene = (Potassium ion (1+) bullet 2Benzene)

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

Quantity Value Units Method Reference Comment
Deltar16.1 ± 1.7kcal/molCIDTAmicangelo and Armentrout, 2000RCD
Deltar18.8kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; M
Quantity Value Units Method Reference Comment
Deltar33.9cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; M

C4H9+ + Benzene = (C4H9+ bullet Benzene)

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

Quantity Value Units Method Reference Comment
Deltar22.kcal/molPHPMSSen Sharma, Ikuta, et al., 1982gas phase; forms protonated t-butylbenzene; M
Quantity Value Units Method Reference Comment
Deltar49.cal/mol*KPHPMSSen Sharma, Ikuta, et al., 1982gas phase; forms protonated t-butylbenzene; M

(C6H6+ bullet Benzene) + Benzene = (C6H6+ bullet 2Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar7.8 ± 0.5kcal/molPHPMSHiraoka, Fujimaki, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
Deltar19.8cal/mol*KPHPMSHiraoka, Fujimaki, et al., 1991gas phase; M

Potassium ion (1+) + Benzene = (Potassium ion (1+) bullet Benzene)

By formula: K+ + C6H6 = (K+ bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar17.5 ± 0.9kcal/molCIDTAmicangelo and Armentrout, 2000RCD
Deltar19.2kcal/molHPMSSunner, Nishizawa, et al., 1981gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.6cal/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; M

C6H7N+ + Benzene = (C6H7N+ bullet Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar11.9kcal/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M
Quantity Value Units Method Reference Comment
Deltar22.6cal/mol*KPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

C11H10+ + Benzene = (C11H10+ bullet Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar9.0kcal/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.0cal/mol*KPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; M

C6H5Cl+ + Benzene = (C6H5Cl+ bullet Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar14.0kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

C9H12+ + Benzene = (C9H12+ bullet Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar10.6kcal/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
Deltar26.cal/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

Nitric oxide anion + Benzene = (Nitric oxide anion bullet Benzene)

By formula: NO- + C6H6 = (NO- bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar41.1kcal/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

(Iron ion (1+) bullet Benzene) + Benzene = (Iron ion (1+) bullet 2Benzene)

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

Quantity Value Units Method Reference Comment
Deltar44.7 ± 3.8kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
44.7 (+3.9,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

(Titanium ion (1+) bullet Benzene) + Benzene = (Titanium ion (1+) bullet 2Benzene)

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

Quantity Value Units Method Reference Comment
Deltar60.5 ± 4.3kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
60.4 (+4.4,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

(Manganese ion (1+) bullet Benzene) + Benzene = (Manganese ion (1+) bullet 2Benzene)

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

Quantity Value Units Method Reference Comment
Deltar48.5 ± 3.8kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
48.4 (+3.9,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

(Nickel ion (1+) bullet Benzene) + Benzene = (Nickel ion (1+) bullet 2Benzene)

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

Quantity Value Units Method Reference Comment
Deltar35.1 ± 2.9kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
35.1 (+2.8,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

(Copper ion (1+) bullet Benzene) + Benzene = (Copper ion (1+) bullet 2Benzene)

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

Quantity Value Units Method Reference Comment
Deltar37.0 ± 2.9kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
37.1 (+2.8,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

(CAS Reg. No. 79431-04-2 bullet 4294967295Benzene) + Benzene = CAS Reg. No. 79431-04-2

By formula: (CAS Reg. No. 79431-04-2 bullet 4294967295C6H6) + C6H6 = CAS Reg. No. 79431-04-2

Quantity Value Units Method Reference Comment
Deltar21.5 ± 4.2kcal/molTherLee and Squires, 1986gas phase; Between SiH4, tBuOH; value altered from reference due to change in acidity scale; B

Nickel ion (1+) + Benzene = (Nickel ion (1+) bullet Benzene)

By formula: Ni+ + C6H6 = (Ni+ bullet C6H6)

Quantity Value Units Method Reference Comment
Deltar58.1 ± 2.6kcal/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

DeltarH° (kcal/mol) T (K) Method Reference Comment
58.1 (+2.5,-0.) CIDMeyer, Khan, et al., 1995gas 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), 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

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


Mass spectrum (electron ionization)

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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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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

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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), 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 sigma = 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(«nu»19+«nu»7,«nu»20+«nu»7)
b2g 8 Ring deform 703  E  ia  ia OC(«nu»19+«nu»8, «nu»20+«nu»8)
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(«nu»13+«nu»16)
e1u 12 CH str 3063  E 3030 S liq.  ia FR(«nu»13+«nu»16)
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(«nu»2+«nu»18)
e2g 16 Ring str 1596  E  ia 1584.6 S dp liq. FR(«nu»2+«nu»18)
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

VSVery strong
SStrong
MMedium
WWeak
VWVery weak
iaInactive
pPolarized
dpDepolarized
FRFermi resonance with an overtone or a combination tone indicated in the parentheses.
OCFrequency estimated from an overtone or a combination tone indicated in the parentheses.
B1~3 cm-1 uncertainty
C3~6 cm-1 uncertainty
E15~30 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), 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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Notes

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