Benzene

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Gas phase thermochemistry data

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics 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°gas82.9 ± 0.9kJ/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
ΔfH°gas82.8kJ/molN/AGood and Smith, 1969Value 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°gas82.93 ± 0.50kJ/molCcbProsen, Gilmont, et al., 1945Hf by Prosen, Johnson, et al., 1946; ALS
ΔfH°gas79.9kJ/molN/ALandrieu, Baylocq, et al., 1929Value 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
33.2750.Thermodynamics Research Center, 1997GT
35.11100.
41.94150.
53.17200.
74.55273.15
82.44298.15
83.02300.
113.52400.
139.35500.
160.09600.
176.78700.
190.45800.
201.82900.
211.411000.
219.561100.
226.521200.
232.491300.
237.651400.
242.111500.
250.911750.
257.262000.
261.952250.
265.502500.
268.232750.
270.373000.

Constant pressure heat capacity of gas

Cp,gas (J/mol*K) Temperature (K) Reference Comment
93.32 ± 0.06333.15Todd S.S., 1978Please also see Montgomery J.B., 1942, Pitzer K.S., 1943, Scott D.W., 1947.; GT
95.81341.60
97.99 ± 0.06348.15
103.98 ± 0.06368.15
105.02370.
104.77371.20
108.8 ± 1.3388.
110.88390.
110.5 ± 1.3393.
113.93402.30
114.29 ± 0.07403.15
115.48410.
117.6 ± 1.3417.
118.8 ± 1.3428.
123.39436.15
123.93 ± 0.07438.15
126.8 ± 1.3463.
132.42471.10
132.94 ± 0.08473.15
131.4 ± 1.3481.
139.47 ± 0.08500.15
145.59 ± 0.09527.15

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics 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

Chlorine anion + Benzene = (Chlorine anion • Benzene)

By formula: Cl- + C6H6 = (Cl- • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°25.1 ± 1.9kJ/molN/ATschurl, Ueberfluss, et al., 2007gas phase; B
ΔrH°39. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°41.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
ΔrH°36.kJ/molPHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
ΔrH°43.5kJ/molPHPMSSunner, Nishizawa, et al., 1981gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°74.9J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°71.J/mol*KN/APaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
ΔrS°71.5J/mol*KN/ALarson and McMahon, 1984, 2gas phase; switching reaction(Cl-)t-C4H9OH, Entropy change calculated or estimated; French, Ikuta, et al., 1982; M
ΔrS°92.J/mol*KN/ASunner, Nishizawa, et al., 1981gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°17. ± 11.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°16. ± 6.7kJ/molIMREChowdhury and Kebarle, 1986gas phase; B
ΔrG°20. ± 8.4kJ/molIMRELarson and McMahon, 1984gas phase; B,M
ΔrG°15.9kJ/molIMREFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
15.300.PHPMSPaul and Kebarle, 1991gas phase; from Ph. D. thesis of S. Chowdhury, Entropy change calculated or estimated; M
16.300.PHPMSChowdhury and Kebarle, 1986gas phase; M
16.300.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
ΔrH°1678.7 ± 2.1kJ/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
ΔrH°1678.5 ± 0.88kJ/molD-EAGunion, Gilles, et al., 1992gas phase; B
ΔrH°1677. ± 10.kJ/molTDEqMeot-ner and Sieck, 1986gas phase; B
ΔrH°1680. ± 42.kJ/molCIDTGraul and Squires, 1990gas phase; B
ΔrH°1665. ± 23.kJ/molG+TSBohme and Young, 1971gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°1641.8 ± 1.7kJ/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
ΔrG°1636. ± 8.4kJ/molTDEqMeot-ner and Sieck, 1986gas phase; B
ΔrG°1632. ± 27.kJ/molIMRBBartmess and McIver Jr., 1979gas phase; B
ΔrG°1628. ± 23.kJ/molIMRBBohme and Young, 1971gas phase; B

C6H6+ + Benzene = (C6H6+ • Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°60. ± 30.kJ/molAVGN/AAverage of 7 out of 10 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°120.J/mol*KPHPMSHiraoka, Fujimaki, et al., 1991gas phase; M
ΔrS°110.J/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
ΔrS°96.J/mol*KHPMSField, Hamlet, et al., 1969gas phase; M

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

By formula: Li+ + C6H6 = (Li+ • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°161. ± 13.kJ/molCIDTAmicangelo and Armentrout, 2000RCD
ΔrH°159.kJ/molICRWoodin and Beauchamp, 1978gas phase; switching reaction(Li+)H2O, Entropy change calculated or estimated; Dzidic and Kebarle, 1970 extrapolated; M
ΔrH°153.kJ/molICRStaley and Beauchamp, 1975gas phase; switching reaction(Li+)H2O, from graph; Dzidic and Kebarle, 1970 extrapolated; M
Quantity Value Units Method Reference Comment
ΔrS°115.J/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
ΔrG°124.kJ/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 • Benzene)

By formula: Br- + C6H6 = (Br- • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°38. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°71.1J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°71.J/mol*KN/APaul and Kebarle, 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°10. ± 4.2kJ/molIMREPaul and Kebarle, 1991gas phase; B
ΔrG°16. ± 11.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

Free energy of reaction

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

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

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

Quantity Value Units Method Reference Comment
ΔrH°81. ± 5.kJ/molAVGN/AAverage of 7 values; Individual data points

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

By formula: Na+ + C6H6 = (Na+ • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°95.4 ± 5.9kJ/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
ΔrH°88.3 ± 5.0kJ/molCIDTAmicangelo and Armentrout, 2000RCD
ΔrH°88.3 ± 4.6kJ/molCIDTArmentrout and Rodgers, 2000RCD
ΔrH°117.kJ/molHPMSGuo, Purnell, et al., 1990gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°131.J/mol*KHPMSGuo, Purnell, et al., 1990gas phase; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
65.7298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

C9H13N+ + Benzene = (C9H13N+ • Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°46.9kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

C7H9N+ + Benzene = (C7H9N+ • Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°51.5kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°19.kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

C8H11N+ + Benzene = (C8H11N+ • Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°41.8kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KN/AMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°9.2kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; Entropy change calculated or estimated; M

C10H10Fe+ + Benzene = (C10H10Fe+ • Benzene)

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

Quantity Value Units Method Reference Comment
ΔrH°30.kJ/molPHPMSMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, ΔrH<, DG<; M
Quantity Value Units Method Reference Comment
ΔrS°84.J/mol*KN/AMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, ΔrH<, DG<; M

Free energy of reaction

ΔrG° (kJ/mol) T (K) Method Reference Comment
13.252.PHPMSMeot-Ner (Mautner), 1989gas phase; Entropy change calculated or estimated, ΔrH<, DG<; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°167. ± 14.kJ/molCIDTMeyer, Khan, et al., 1995RCD
Quantity Value Units Method Reference Comment
ΔrS°116.J/mol*KSIDTKemper, Bushnell, et al., 1993gas phase; ΔrS(490 K); M

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
167. (+13.,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M
113. (+4.2,-0.) SIDTKemper, Bushnell, et al., 1993gas phase; ΔrS(490 K); M

C7H8+ + Benzene = (C7H8+ • Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°51.0kJ/molMPIErnstberger, Krause, et al., 1990gas phase; M
ΔrH°23.kJ/molPIRuhl, Bisling, et al., 1986gas phase; from vIP of perpendicular dimer; M
ΔrH°51.9kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

C2H7O+ + Benzene = (C2H7O+ • Benzene)

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

Quantity Value Units Method Reference Comment
ΔrH°88.kJ/molPHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°100.J/mol*KN/ADeakyne and Meot-Ner (Mautner), 1985gas phase; Entropy change calculated or estimated; M

Free energy of reaction

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

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

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

Quantity Value Units Method Reference Comment
ΔrH°60.2kJ/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
ΔrS°126.J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle,switching reaction(K+ 3H2O)C6H6, Searles and Kebarle, 1969; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°49.4kJ/molHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle,switching reaction(K+)4H2O; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle,switching reaction(K+)4H2O; Searles and Kebarle, 1969; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°53.1kJ/molHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle,switching reaction(K+)3H2O; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
ΔrS°89.5J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle,switching reaction(K+)3H2O; Searles and Kebarle, 1969; M

Iodide + Benzene = (Iodide • Benzene)

By formula: I- + C6H6 = (I- • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°26. ± 8.4kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°38. ± 4.2kJ/molTDAsCaldwell, Masucci, et al., 1989gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°59.4J/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°8. ± 11.kJ/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B

C3H3+ + Benzene = (C3H3+ • Benzene)

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

Quantity Value Units Method Reference Comment
ΔrH°38.kJ/molHPMSField, Hamlet, et al., 1969gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrS°40.J/mol*KHPMSField, Hamlet, et al., 1969gas phase; Entropy change is questionable; M
Quantity Value Units Method Reference Comment
ΔrG°30.kJ/molHPMSField, Hamlet, et al., 1969gas phase; Entropy change is questionable; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°51.0kJ/molHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
ΔrS°123.J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; From thermochemical cycle(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M

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

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°29.kJ/molPHPMSHiraoka, Fujimaki, et al., 1991gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°84.J/mol*KN/AHiraoka, Fujimaki, et al., 1991gas phase; Entropy change calculated or estimated; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°53.6kJ/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
ΔrS°141.J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ 3H2O)C6H6; Searles and Kebarle, 1969; M

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

By formula: Cr+ + C6H6 = (Cr+ • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°168.kJ/molMIDLin, Chen, et al., 1997RCD
ΔrH°164. ± 14.kJ/molRAKLin and Dunbar, 1997RCD
ΔrH°170. ± 10.kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
170. (+9.6,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°57.3kJ/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ 2H2O)C6H6; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
ΔrS°109.J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ 2H2O)C6H6; Searles and Kebarle, 1969; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°75.7kJ/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ C6H6)C6H6; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
ΔrS°125.J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+ C6H6)C6H6; Searles and Kebarle, 1969; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°56.1kJ/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)3H2O; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
ΔrS°102.J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)3H2O; Searles and Kebarle, 1969; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°52.7kJ/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)4H2O; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
ΔrS°115.J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)4H2O; Searles and Kebarle, 1969; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°70.3kJ/molHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)2H2O; Searles and Kebarle, 1969; M
Quantity Value Units Method Reference Comment
ΔrS°113.J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; switching reaction(K+)2H2O; Searles and Kebarle, 1969; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°212. ± 38.kJ/molRAKLin and Dunbar, 1997RCD
ΔrH°232. ± 18.kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
231. (+18.,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

Fluorine anion + Benzene = (Fluorine anion • Benzene)

By formula: F- + C6H6 = (F- • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°64.02kJ/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°81.6J/mol*KPHPMSHiraoka, Mizuse, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°39.3kJ/molTDAsHiraoka, Mizuse, et al., 1987gas phase; B

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

By formula: Mn+ + C6H6 = (Mn+ • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°144.kJ/molMIDLin, Chen, et al., 1997RCD
ΔrH°133. ± 9.2kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
133. (+8.8,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

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

By formula: V+ + C6H6 = (V+ • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°>230.kJ/molRAKGapeev and Dunbar, 2002RCD
ΔrH°234. ± 10.kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
233. (+9.6,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

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

By formula: Fe+ + C6H6 = (Fe+ • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°197.kJ/molRAKGapeev and Dunbar, 2002RCD
ΔrH°207. ± 12.kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
208. (+9.6,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

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

By formula: Ti+ + C6H6 = (Ti+ • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°213.kJ/molRAKGapeev and Dunbar, 2002RCD
ΔrH°259. ± 9.2kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
259. (+8.8,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°67.4 ± 7.1kJ/molCIDTAmicangelo and Armentrout, 2000RCD
ΔrH°78.7kJ/molHPMSSunner, Nishizawa, et al., 1981gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°142.J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; M

C4H9+ + Benzene = (C4H9+ • Benzene)

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

Quantity Value Units Method Reference Comment
ΔrH°92.kJ/molPHPMSSen Sharma, Ikuta, et al., 1982gas phase; forms protonated t-butylbenzene; M
Quantity Value Units Method Reference Comment
ΔrS°210.J/mol*KPHPMSSen Sharma, Ikuta, et al., 1982gas phase; forms protonated t-butylbenzene; M

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

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°33. ± 2.kJ/molPHPMSHiraoka, Fujimaki, et al., 1991gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°82.8J/mol*KPHPMSHiraoka, Fujimaki, et al., 1991gas phase; M

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

By formula: K+ + C6H6 = (K+ • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°73. ± 4.kJ/molCIDTAmicangelo and Armentrout, 2000RCD
ΔrH°80.3kJ/molHPMSSunner, Nishizawa, et al., 1981gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°103.J/mol*KHPMSSunner, Nishizawa, et al., 1981gas phase; M

C6H7N+ + Benzene = (C6H7N+ • Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°49.8kJ/molPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°94.6J/mol*KPHPMSMeot-Ner (Mautner) and El-Shall, 1986gas phase; M

C11H10+ + Benzene = (C11H10+ • Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°38.kJ/molPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°100.J/mol*KPHPMSEl-Shall and Meot-Ner (Mautner), 1987gas phase; M

C6H5Cl+ + Benzene = (C6H5Cl+ • Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°58.6kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

C9H12+ + Benzene = (C9H12+ • Benzene)

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

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
ΔrH°44.4kJ/molPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°110.J/mol*KPHPMSMeot-Ner (Mautner), Hamlet, et al., 1978gas phase; M

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

By formula: NO- + C6H6 = (NO- • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°172.kJ/molICRReents and Freiser, 1981gas phase; switching reaction,Thermochemical ladder(NO+)C2H5OH, Entropy change calculated or estimated; Farid and McMahon, 1978; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°187. ± 16.kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
187. (+16.,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°253. ± 18.kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
253. (+18.,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°203. ± 16.kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
203. (+16.,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°147. ± 12.kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
147. (+12.,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°155. ± 12.kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
155. (+12.,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

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

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

Quantity Value Units Method Reference Comment
ΔrH°90. ± 18.kJ/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+) • Benzene)

By formula: Ni+ + C6H6 = (Ni+ • C6H6)

Quantity Value Units Method Reference Comment
ΔrH°243. ± 11.kJ/molCIDTMeyer, Khan, et al., 1995RCD

Enthalpy of reaction

ΔrH° (kJ/mol) T (K) Method Reference Comment
243. (+10.,-0.) CIDMeyer, Khan, et al., 1995gas phase; guided ion beam CID; M

Gas phase ion energetics data

Go To: Top, Gas 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 evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
MM - Michael M. Meot-Ner (Mautner)
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to C6H6+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)9.24378 ± 0.00007eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)750.4kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity725.4kJ/molN/AHunter and Lias, 1998HL

Proton affinity at 298K

Proton affinity (kJ/mol) Reference Comment
746.4Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM

Gas basicity at 298K

Gas basicity (review) (kJ/mol) Reference Comment
721.7Aue, Guidoni, et al., 2000Experimental literature data re-evaluated by the authors using ab initio protonation entropies; MM

Ionization energy determinations

IE (eV) Method Reference Comment
9.24384 ± 0.00006TENemeth, Selzle, et al., 1993LL
9.24372 ± 0.00005TEChewter, Sander, et al., 1987LBLHLM
9.20EIStahl and Maquin, 1984LBLHLM
9.2459 ± 0.0002SGrubb, Whetten, et al., 1984LBLHLM
9.23 ± 0.03EIArimura and Yoshikawa, 1984LBLHLM
9.25PEKlasinc, Kovac, et al., 1983LBLHLM
9.23PECetinkaya, Lappert, et al., 1983LBLHLM
9.25PEKimura, Katsumata, et al., 1981LLK
9.240 ± 0.002LSDuncan, Dietz, et al., 1981LLK
9.44EIClare and Sowerby, 1981LLK
9.25PEBieri and Asbrink, 1980LLK
9.22PESell, Mintz, et al., 1978LLK
9.24PEMattsson, Karlsson, et al., 1977LLK
9.25 ± 0.02PEBieri, Burger, et al., 1977LLK
9.25 ± 0.07EISelim, 1976LLK
9.24PEBehan, Johnstone, et al., 1976LLK
9.70EIBaldwin, Loudon, et al., 1976LLK
9.25CTSPitt, 1973LLK
9.2 ± 0.1EITajima, Shimizu, et al., 1972LLK
9.26 ± 0.06EIFinney and Harrison, 1972LLK
9.27PEChizhov, Kleimenov, et al., 1972LLK
9.24 ± 0.01PISergeev, Akopyan, et al., 1970RDSH
9.25 ± 0.01PIDemeo and El-Sayed, 1970RDSH
9.36 ± 0.05EIBuchs, 1970RDSH
9.241 ± 0.001PEAsbrink, Lindholm, et al., 1970RDSH
9.241TEPeatman, Borne, et al., 1969RDSH
9.24 ± 0.01PEDewar and Worley, 1969RDSH
9.25 ± 0.01PIMomigny, Goffart, et al., 1968RDSH
9.20 ± 0.04EIBock, Seidl, et al., 1968RDSH
9.24PEBaker, May, et al., 1968RDSH
9.25PEBaker, Brundle, et al., 1968RDSH
9.25 ± 0.02PEClark and Frost, 1967RDSH
9.26 ± 0.02EINounou, 1966RDSH
9.246 ± 0.005PIBrehm, 1966RDSH
9.241 ± 0.006PINicholson, 1965RDSH
9.24 ± 0.01PIDibeler and Reese, 1964RDSH
9.25PEAl-Joboury and Turner, 1964RDSH
9.2PITerenin, 1961RDSH
9.248SEl-Sayed, Kaaba, et al., 1961RDSH
9.247 ± 0.002SWilkinson, 1956RDSH
9.25 ± 0.01PIWatanabe, 1954RDSH
9.8 ± 0.1EIHustrulid, Kusch, et al., 1938RDSH
9.242 ± 0.005SPrice and Wood, 1935RDSH
9.23PEHowell, Goncalves, et al., 1984Vertical value; LBLHLM
9.25PEKovac, Mohraz, et al., 1980Vertical value; LLK
9.25PEKaim, Tesmann, et al., 1980Vertical value; LLK
9.22PESell and Kupperman, 1978Vertical value; LLK
9.23PEKobayashi, 1978Vertical value; LLK
9.3PEKlasinc, Novak, et al., 1978Vertical value; LLK
9.24 ± 0.02PESchmidt, 1977Vertical value; LLK
9.25 ± 0.05PEGower, Kane-Maguire, et al., 1977Vertical value; LLK
9.24PEBock, Kaim, et al., 1977Vertical value; LLK
9.24PEClar and Schmidt, 1976Vertical value; LLK
9.23PEKobayashi and Nagakura, 1975Vertical value; LLK
9.24PEBischof, Dewar, et al., 1974Vertical value; LLK
9.24PESchafer and Schweig, 1972Vertical value; LLK
9.25 ± 0.03PEKlessinger, 1972Vertical value; LLK
9.24PEBock, Wagner, et al., 1972Vertical value; LLK
9.2PECarlson and Anderson, 1971Vertical value; LLK
9.24PEBock and Fuss, 1971Vertical value; LLK
9.24PEGleiter, Heilbronner, et al., 1970Vertical value; RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH3+28.2 ± 0.2?EIOlmsted, Street, et al., 1964RDSH
C2H2+19. ± 0.4?EILifshitz and Reuben, 1969RDSH
C2H2+18.6?EINatalis and Franklin, 1965RDSH
C2H2+32.6 ± 0.2?EIOlmsted, Street, et al., 1964RDSH
C2H3+19. ± 0.4?EILifshitz and Reuben, 1969RDSH
C3H3+13.43?LSKuhlewind, Kiermeier, et al., 1986LBLHLM
C3H3+15.34 ± 0.06C3H3EISelim, 1976LLK
C3H3+16.90C3H3PEEland, Frey, et al., 1976LLK
C3H3+13.79C3H3PIRosenstock, Larkins, et al., 1973LLK
C3H3+14.7 ± 0.1?EILifshitz and Reuben, 1969RDSH
C4H2+17.5 ± 0.3?EILifshitz and Reuben, 1969RDSH
C4H3+18.48 ± 0.07H+C2H2EISelim, 1976LLK
C4H3+17.6 ± 0.1?EILifshitz and Reuben, 1969RDSH
C4H4+13.40C2H2LSKuhlewind, Kiermeier, et al., 1986T = 0K; LBLHLM
C4H4+13.9 ± 0.1C2H2EIRosenstock, McCulloh, et al., 1977LLK
C4H4+14.17 ± 0.08C2H2PIRosenstock, McCulloh, et al., 1977LLK
C4H4+14.85C2H2PEEland, Frey, et al., 1976LLK
C4H4+13.85C2H2PIRosenstock, Larkins, et al., 1973LLK
C4H4+14.1C2H2EIHickling and Jennings, 1970RDSH
C4H4+14.5 ± 0.2C2H2EILifshitz and Reuben, 1969RDSH
C5H3+15.7 ± 0.1CH3EILifshitz and Reuben, 1969RDSH
C6H+29. ± 2.?EILifshitz and Reuben, 1969RDSH
C6H4+12.93H2LSKuhlewind, Kiermeier, et al., 1986T = 0K; LBLHLM
C6H4+14.14 ± 0.08H2EISelim, 1976LLK
C6H4+12.94H2PIRosenstock, Larkins, et al., 1973LLK
C6H4+14.04 ± 0.06H2EIBentley, Johnstone, et al., 1973LLK
C6H4+14.09 ± 0.07H2EINatalis and Franklin, 1965RDSH
C6H5+13.12 ± 0.05HEVALKlippenstein, Faulk, et al., 1993T = 0K; LL
C6H5+12.90HLSKuhlewind, Kiermeier, et al., 1986T = 0K; LBLHLM
C6H5+13.7 ± 0.1HEIRosenstock, McCulloh, et al., 1977LLK
C6H5+13.78 ± 0.08HPIRosenstock, McCulloh, et al., 1977LLK
C6H5+14.56 ± 0.07HEISelim, 1976LLK
C6H5+12.94HPIRosenstock, Larkins, et al., 1973LLK
C6H5+13.97 ± 0.06HEIBentley, Johnstone, et al., 1973LLK
C6H5+14.1 ± 0.1HEIGross, 1972LLK
C6H5+13.80 ± 0.03HPISergeev, Akopyan, et al., 1970RDSH
C6H5+14.1 ± 0.1HEILifshitz and Reuben, 1969RDSH
C6H5+13.8 ± 0.1HPIBrehm, 1966RDSH
C6H71-43-24+14.2 ± 0.2H2EILifshitz and Reuben, 1969RDSH

De-protonation reactions

C6H5- + Hydrogen cation = Benzene

By formula: C6H5- + H+ = C6H6

Quantity Value Units Method Reference Comment
ΔrH°1678.7 ± 2.1kJ/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
ΔrH°1678.5 ± 0.88kJ/molD-EAGunion, Gilles, et al., 1992gas phase; B
ΔrH°1677. ± 10.kJ/molTDEqMeot-ner and Sieck, 1986gas phase; B
ΔrH°1680. ± 42.kJ/molCIDTGraul and Squires, 1990gas phase; B
ΔrH°1665. ± 23.kJ/molG+TSBohme and Young, 1971gas phase; B
Quantity Value Units Method Reference Comment
ΔrG°1641.8 ± 1.7kJ/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
ΔrG°1636. ± 8.4kJ/molTDEqMeot-ner and Sieck, 1986gas phase; B
ΔrG°1632. ± 27.kJ/molIMRBBartmess and McIver Jr., 1979gas phase; B
ΔrG°1628. ± 23.kJ/molIMRBBohme and Young, 1971gas phase; B

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), UV/Visible spectrum, Vibrational and/or electronic energy levels, References, Notes

Data compiled by: Coblentz Society, Inc.

Data compiled by: Tanya L. Myers, Russell G. Tonkyn, Ashley M. Oeck, Tyler O. Danby, John S. Loring, Matthew S. Taubman, Stephen W. Sharpe, Jerome C. Birnbaum, and Timothy J. Johnson

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

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

UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics 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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UVVis spectrum
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Additional Data

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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, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled 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

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, Reaction thermochemistry data, Gas phase ion energetics 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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Notes

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