Trichloromethyl radical

• Formula: CCl₃
• Molecular weight: 118.370
• IUPAC Standard InChI: InChI=1S/CCl3/c2-1(3)4 Copy

  
• IUPAC Standard InChIKey: ZBZJXHCVGLJWFG-UHFFFAOYSA-N Copy
• CAS Registry Number: 3170-80-7
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Information on this page:
  • Gas phase thermochemistry data
  • Gas phase ion energetics data
  • Vibrational and/or electronic energy levels
  • References
  • Notes
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Gas phase thermochemistry data

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

Gas Phase Heat Capacity (Shomate Equation)

C_p° = A + B*t + C*t² + D*t³ + E/t²
H° − H°_298.15= A*t + B*t²/2 + C*t³/3 + D*t⁴/4 − E/t + F − H
S° = A*ln(t) + B*t + C*t²/2 + D*t³/3 − E/(2*t²) + G
    C_p = heat capacity (cal/mol*K)
    H° = standard enthalpy (kcal/mol)
    S° = standard entropy (cal/mol*K)
    t = temperature (K) / 1000.

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Gas phase ion energetics data

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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 evaluated as indicated in comments:
L - Sharon G. Lias

Data compiled as indicated in comments:
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
B - John E. Bartmess

View reactions leading to CCl₃⁺ (ion structure unspecified)

Electron affinity determinations

Ionization energy determinations

Vibrational and/or electronic energy levels

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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: Marilyn E. Jacox

State:   M

State:   L

State:   K

State:   J

State:   G

State:   F

State:   E

State:   C

State:   ?

State:   ?

State:   X

Additional references: Jacox, 1994, page 217; Jacox, 2003, page 240; Hesse, Leray, et al., 1971

Notes

References

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

Chase, 1998
Chase, M.W., Jr., NIST-JANAF Themochemical Tables, Fourth Edition, J. Phys. Chem. Ref. Data, Monograph 9, 1998, 1-1951. [all data]

Paulino and Squires, 1991
Paulino, J.A.; Squires, R.R., Carbene Thermochemistry from Collision-Induced Dissociation Threshold Energy Measurements - The Heats of Formation of X1A1 CF2 and X1A1 CCl2, J. Am. Chem. Soc., 1991, 113, 15, 5573, https://doi.org/10.1021/ja00015a009 . [all data]

Bohme, Lee-Ruff, et al., 1972
Bohme, D.K.; Lee-Ruff, E.; Young, L.B., Acidity order of selected bronsted acids in the gas phase at 300K, J. Am. Chem. Soc., 1972, 94, 5153. [all data]

Illenberger, Baumgartel, et al., 1979
Illenberger, T.; Baumgartel, H.; Scheunemann, H., Negative Ion Formation in CF₂Cl₂, CF₃Cl, and CFCl₃ Following Low Energy (0-10eV) Impact with Near Monoenergetic Electrons, Chem. Phys., 1979, 37, 1, 21, https://doi.org/10.1016/0301-0104(79)80003-8 . [all data]

Curran, 1961
Curran, R.K., Positive and Negative Ion Formation in CCl₃F, J. Chem. Phys., 1961, 34, 3, 1069, https://doi.org/10.1063/1.1731647 . [all data]

Scheunemann, Illenberger, et al., 1980
Scheunemann, H.U.; Illenberger, E.; Baumgartel, H., Dissociative electron attachment to CCl₄, CHCl₃, CH₂Cl₂, and CH₃Cl, Ber. Bunsen-Ges. Phys. Chem., 1980, 84, 580. [all data]

Dispert and Lacmann, 1978
Dispert, H.; Lacmann, K., Negative ion formation in collisions between potassium and fluoro- and chloromethanes: Electron affinities and bond dissociation energies, Int. J. Mass Spectrom. Ion Phys., 1978, 28, 49. [all data]

Gaines, Kay, et al., 1966
Gaines, A.F.; Kay, J.; Page, F.M., Determination of Electron Affinities. Part 8. - CCl₄, CHCl₃, and CH₂Cl₂, Trans. Farad. Soc., 1966, 62, 874, https://doi.org/10.1039/tf9666200874 . [all data]

Robles and Chen, 1994
Robles, E.S.J.; Chen, P., An ab initio and photoelectron spectroscopic study of the trichloromethyl radical and cation, J. Phys. Chem., 1994, 98, 6919. [all data]

Hudgens, Johnson, et al., 1991
Hudgens, J.W.; Johnson, R.D.; Timonen, S.; Seetula, J.A.; Seetula, J.A.; Gutman, D., Kinetics of the reaction Br₂ + CCl₃, and the thermochemistry of the CCl₃ radical and cation, J. Phys. Chem., 1991, 95, 4400. [all data]

Kime, Driscoll, et al., 1987
Kime, Y.J.; Driscoll, D.C.; Dowben, P.A., The stability of the carbon tetrahalide ions, J. Chem. Soc. Faraday Trans. 2, 1987, 83, 403. [all data]

Lossing, 1972
Lossing, F.P., Free radicals by mass spectrometry. XLIV. Ionization potentials bond dissociation energies for chloro-and fluoromethyl radicals, Bull. Soc. Chim. Belg., 1972, 81, 125. [all data]

Farmer, Henderson, et al., 1956
Farmer, J.B.; Henderson, I.H.S.; Lossing, F.P.; Marsden, D.G.H., Free radicals by mass spectrometry. IX. Ionization potentials of CF₃ and CCl₃ radicals and bond dissociation energies in some derivatives, J. Chem. Phys., 1956, 24, 348. [all data]

Hudgens, Johnson, et al., 1990
Hudgens, J.W.; Johnson, R.D., III; Tsai, B.P.; Kafafi, S.A., Experimental and ab initio studies of electronic structures of the CCl₃ radical and cation, J. Am. Chem. Soc., 1990, 112, 5763. [all data]

Danis, Caralp, et al., 1989
Danis, F.; Caralp, F.; Veyret, B.; Loirat, H.; Lesclaux, R., The UV absorption spectrum of the CCl3 radical and the kinetics of its mutual combination reaction from 253 to 623 K, Int. J. Chem. Kinet., 1989, 21, 8, 715, https://doi.org/10.1002/kin.550210810 . [all data]

Ellermann, 1992
Ellermann, T., Fine structure of the CCl3 UV absorption spectrum and CCl3 kinetics, Chem. Phys. Lett., 1992, 189, 2, 175, https://doi.org/10.1016/0009-2614(92)85119-U . [all data]

Hintsa, Zhao, et al., 1991
Hintsa, E.J.; Zhao, X.; Jackson, W.M.; Miller, W.B.; Wodtke, A.M.; Lee, Y.T., Production and photodissociation of trichloromethyl radicals in a molecular beam, J. Phys. Chem., 1991, 95, 7, 2799, https://doi.org/10.1021/j100160a031 . [all data]

Breitbarth and Berg, 1988
Breitbarth, F.-W.; Berg, D., A continuous emission in weakly excited CCl4 discharges. CCl3 as possible emitter, Chem. Phys. Lett., 1988, 149, 3, 334, https://doi.org/10.1016/0009-2614(88)85037-1 . [all data]

Andrews, 1967
Andrews, L., None, J. Phys. Chem., 1967, 71, 8, 2761, https://doi.org/10.1021/j100867a073 . [all data]

Andrews, 1968
Andrews, L., Infrared Spectrum of the Trichloromethyl Radical in Solid Argon, J. Chem. Phys., 1968, 48, 3, 972, https://doi.org/10.1063/1.1668852 . [all data]

Current and Burdett, 1969
Current, J.H.; Burdett, J.K., Infrared spectra of .CCl3 and .CCl2Br isolated in an argon matrix, J. Phys. Chem., 1969, 73, 10, 3504, https://doi.org/10.1021/j100844a068 . [all data]

Rogers, Abramowitz, et al., 1970
Rogers, E.E.; Abramowitz, S.; Jacox, M.E.; Milligan, D.E., Matrix-Isolation Studies of the Infrared Spectra of the Free Radicals CCl3 and CBr3, J. Chem. Phys., 1970, 52, 5, 2198, https://doi.org/10.1063/1.1673285 . [all data]

Maltsev, Mikaelian, et al., 1971
Maltsev, A.K.; Mikaelian, R.G.; Nefedov, O.M.; Hauge, R.H.; Margrave, J.L., Pyrolysis of Organomercury Compounds: Investigation by the Method of Matrix Isolation, Proc. Natl. Acad. Sci. (U. S. A.), 1971, 68, 12, 3238, https://doi.org/10.1073/pnas.68.12.3238 . [all data]

Lugez, Jacox, et al., 1998
Lugez, C.L.; Jacox, M.E.; Johnson, R.D., III, Matrix isolation study of the interaction of excited neon atoms with CCl[sub 4]: Infrared spectra of the ion products and of Cl[sub 2]CCl••Cl, J. Chem. Phys., 1998, 109, 17, 7147, https://doi.org/10.1063/1.477397 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Hesse, Leray, et al., 1971
Hesse, C.; Leray, N.; Roncin, J., Etude par résonance paramagnétique électronique de la structure du radical, Mol. Phys., 1971, 22, 1, 137, https://doi.org/10.1080/00268977100102401 . [all data]

Notes

Go To: Top, Gas phase thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References

• Symbols used in this document:
  

  EA	Electron affinity
  IE (evaluated)	Recommended ionization energy
  S°gas,1 bar	Entropy of gas at standard conditions (1 bar)
  ΔfH°gas	Enthalpy of formation of gas at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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