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Pyrrole

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Gas phase thermochemistry 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 compiled as indicated in comments:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas34.23kcal/molN/AZaheeruddin and Lodhi, 1991Value computed using «DELTA»fHliquid° value of 98.0 kj/mol from Zaheeruddin and Lodhi, 1991 and «DELTA»vapH° value of 45.2 kj/mol from Scott, Berg, et al., 1967.; DRB
Deltafgas25.88 ± 0.12kcal/molCcbScott, Berg, et al., 1967ALS

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Reaction thermochemistry data, 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:
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
Deltafliquid  CcbZaheeruddin and Lodhi, 1991uncertain value: 23.43 kcal/mol; ALS
Deltafliquid15.1 ± 0.1kcal/molCcbScott, Berg, et al., 1967ALS
Quantity Value Units Method Reference Comment
Deltacliquid  CcbZaheeruddin and Lodhi, 1991uncertain value: -570.425 kcal/mol; ALS
Deltacliquid-562.07 ± 0.08kcal/molCcbScott, Berg, et al., 1967ALS
Deltacliquid-561.6kcal/molCcbZimmerman and Geisenfelder, 1961ALS
Quantity Value Units Method Reference Comment
liquid37.390cal/mol*KN/AScott, Berg, et al., 1967DH

Constant pressure heat capacity of liquid

Cp,liquid (cal/mol*K) Temperature (K) Reference Comment
30.531298.15Scott, Berg, et al., 1967T = 11 to 365 K.; DH

Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, 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.

Individual Reactions

pyrrolide anion + Hydrogen cation = Pyrrole

By formula: C4H4N- + H+ = C4H5N

Quantity Value Units Method Reference Comment
Deltar359.54 ± 0.25kcal/molD-EAGianola, Ichino, et al., 2004gas phase; B
Deltar358.6 ± 2.2kcal/molG+TSBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar359.6 ± 2.9kcal/molG+TSCumming and Kebarle, 1978gas phase; B
Deltar358.6 ± 5.0kcal/molEIAEMuftakhov, Vasil'ev, et al., 1999gas phase; B
Quantity Value Units Method Reference Comment
Deltar350.9 ± 2.0kcal/molIMREBartmess, Scott, et al., 1979gas phase; value altered from reference due to change in acidity scale; B
Deltar351.8 ± 2.0kcal/molIMRECumming and Kebarle, 1978gas phase; B

CN- + Pyrrole = (CN- bullet Pyrrole)

By formula: CN- + C4H5N = (CN- bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar23.4 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Deltar19.5 ± 3.5kcal/molIMRELarson and McMahon, 1987gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar27.1cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Deltar23.8cal/mol*KN/ALarson and McMahon, 1987gas phase; switching reaction,Thermochemical ladder(CN-)H2O, Entropy change calculated or estimated; Payzant, Yamdagni, et al., 1971; M
Quantity Value Units Method Reference Comment
Deltar15.3 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B
Deltar12.3 ± 2.3kcal/molIMRELarson and McMahon, 1987gas phase; B,M

Fluorine anion + Pyrrole = (Fluorine anion bullet Pyrrole)

By formula: F- + C4H5N = (F- bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar34.2 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar25.5cal/mol*KN/ALarson and McMahon, 1983gas phase; switching reaction(F-)H2O, Entropy change calculated or estimated; Arshadi, Yamdagni, et al., 1970; M
Quantity Value Units Method Reference Comment
Deltar26.6 ± 2.0kcal/molIMRELarson and McMahon, 1983gas phase; B,M

Chlorine anion + Pyrrole = (Chlorine anion bullet Pyrrole)

By formula: Cl- + C4H5N = (Cl- bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar18.8 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B
Quantity Value Units Method Reference Comment
Deltar11.8 ± 2.0kcal/molIMRELarson and McMahon, 1984gas phase; B
Deltar14.00kcal/molTDEqFrench, Ikuta, et al., 1982gas phase; B

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
11.6421.PHPMSFrench, Ikuta, et al., 1982gas phase; M

HS- + Pyrrole = (HS- bullet Pyrrole)

By formula: HS- + C4H5N = (HS- bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar23.0 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar24.4cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar15.7 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B

pyrrolide anion + Pyrrole = (pyrrolide anion bullet Pyrrole)

By formula: C4H4N- + C4H5N = (C4H4N- bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar26.5 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar35.2cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar16.3 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B

MeCO2 anion + Pyrrole = (MeCO2 anion bullet Pyrrole)

By formula: C2H3O2- + C4H5N = (C2H3O2- bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar24.0 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B,M
Quantity Value Units Method Reference Comment
Deltar25.1cal/mol*KPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar16.5 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B

(C4H5N+ bullet Pyrrole) + Pyrrole = (C4H5N+ bullet 2Pyrrole)

By formula: (C4H5N+ bullet C4H5N) + C4H5N = (C4H5N+ bullet 2C4H5N)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar13.8kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar29.2cal/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

C4H5N+ + Pyrrole = (C4H5N+ bullet Pyrrole)

By formula: C4H5N+ + C4H5N = (C4H5N+ bullet C4H5N)

Bond type: Charge transfer bond (positive ion)

Quantity Value Units Method Reference Comment
Deltar16.5kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar20.3cal/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

(C4H6N+ bullet Pyrrole) + Pyrrole = (C4H6N+ bullet 2Pyrrole)

By formula: (C4H6N+ bullet C4H5N) + C4H5N = (C4H6N+ bullet 2C4H5N)

Quantity Value Units Method Reference Comment
Deltar12.3kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar30.4cal/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

(pyrrolide anion bullet Pyrrole) + Pyrrole = (pyrrolide anion bullet 2Pyrrole)

By formula: (C4H4N- bullet C4H5N) + C4H5N = (C4H4N- bullet 2C4H5N)

Quantity Value Units Method Reference Comment
Deltar17.1kcal/molPHPMSMeot-ner, 1988, 2gas phase; M
Quantity Value Units Method Reference Comment
Deltar31.2cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M

C4H6N+ + Pyrrole = (C4H6N+ bullet Pyrrole)

By formula: C4H6N+ + C4H5N = (C4H6N+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar16.8kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.7cal/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M

(MeCO2 anion bullet Pyrrole) + Pyrrole = (MeCO2 anion bullet 2Pyrrole)

By formula: (C2H3O2- bullet C4H5N) + C4H5N = (C2H3O2- bullet 2C4H5N)

Quantity Value Units Method Reference Comment
Deltar17.9kcal/molPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar24.2cal/mol*KPHPMSMeot-ner, 1988gas phase; M

CH6N+ + Pyrrole = (CH6N+ bullet Pyrrole)

By formula: CH6N+ + C4H5N = (CH6N+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar18.6kcal/molPHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; M
Quantity Value Units Method Reference Comment
Deltar21.0cal/mol*KPHPMSDeakyne and Meot-Ner (Mautner), 1985gas phase; M

CH3CONHCH(CH3)COOCH3 + Pyrrole = (CH3CONHCH(CH3)COOCH3 bullet Pyrrole)

By formula: C6H11NO3 + C4H5N = (C6H11NO3 bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar24.0kcal/molPHPMSMeot-Ner (Mautner), 1988gas phase; M
Quantity Value Units Method Reference Comment
Deltar32.1cal/mol*KPHPMSMeot-Ner (Mautner), 1988gas phase; M

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

By formula: (Fe+ bullet C4H5N) + C4H5N = (Fe+ bullet 2C4H5N)

Quantity Value Units Method Reference Comment
Deltar41.6kcal/molRAKGapeev and Yang, 2000RCD

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

By formula: (Cr+ bullet C4H5N) + C4H5N = (Cr+ bullet 2C4H5N)

Quantity Value Units Method Reference Comment
Deltar34.9kcal/molRAKGapeev and Yang, 2000RCD

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

By formula: (Mn+ bullet C4H5N) + C4H5N = (Mn+ bullet 2C4H5N)

Quantity Value Units Method Reference Comment
Deltar27.0kcal/molRAKGapeev and Yang, 2000RCD

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

By formula: (Ni+ bullet C4H5N) + C4H5N = (Ni+ bullet 2C4H5N)

Quantity Value Units Method Reference Comment
Deltar47.0kcal/molRAKGapeev and Yang, 2000RCD

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

By formula: (Co+ bullet C4H5N) + C4H5N = (Co+ bullet 2C4H5N)

Quantity Value Units Method Reference Comment
Deltar46.4kcal/molRAKGapeev and Yang, 2000RCD

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

By formula: (Cu+ bullet C4H5N) + C4H5N = (Cu+ bullet 2C4H5N)

Quantity Value Units Method Reference Comment
Deltar44.0kcal/molRAKGapeev and Yang, 2000RCD

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

By formula: Li+ + C4H5N = (Li+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar42.3 ± 4.0kcal/molCIDTHuang and Rodgers, 2002RCD

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

By formula: Na+ + C4H5N = (Na+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar24.3 ± 1.1kcal/molCIDTHuang and Rodgers, 2002RCD

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

By formula: K+ + C4H5N = (K+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar20.0 ± 1.0kcal/molCIDTHuang and Rodgers, 2002RCD

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

By formula: V+ + C4H5N = (V+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar>41.kcal/molRAKGapeev and Yang, 2000RCD

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

By formula: Ni+ + C4H5N = (Ni+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar>68.kcal/molRAKGapeev and Yang, 2000RCD

Tungsten ion (1+) + Pyrrole = (Tungsten ion (1+) bullet Pyrrole)

By formula: W+ + C4H5N = (W+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar>50.kcal/molRAKGapeev and Yang, 2000RCD

Cobalt ion (1+) + Pyrrole = (Cobalt ion (1+) bullet Pyrrole)

By formula: Co+ + C4H5N = (Co+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar>66.kcal/molRAKGapeev and Yang, 2000RCD

Molybdenum ion (1+) + Pyrrole = (Molybdenum ion (1+) bullet Pyrrole)

By formula: Mo+ + C4H5N = (Mo+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar>69.kcal/molRAKGapeev and Yang, 2000RCD

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

By formula: Fe+ + C4H5N = (Fe+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar54.0kcal/molRAKGapeev and Yang, 2000RCD

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

By formula: Cr+ + C4H5N = (Cr+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar42.5kcal/molRAKGapeev and Yang, 2000RCD

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

By formula: Mn+ + C4H5N = (Mn+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar42.3kcal/molRAKGapeev and Yang, 2000RCD

Magnesium ion (1+) + Pyrrole = (Magnesium ion (1+) bullet Pyrrole)

By formula: Mg+ + C4H5N = (Mg+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar44.0kcal/molRAKGapeev and Yang, 2000RCD

Aluminum ion (1+) + Pyrrole = (Aluminum ion (1+) bullet Pyrrole)

By formula: Al+ + C4H5N = (Al+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar44.0kcal/molRAKGapeev and Yang, 2000RCD

Copper ion (1+) + Pyrrole = (Copper ion (1+) bullet Pyrrole)

By formula: Cu+ + C4H5N = (Cu+ bullet C4H5N)

Quantity Value Units Method Reference Comment
Deltar59.0kcal/molRAKGapeev and Yang, 2000RCD

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Notes

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

Zaheeruddin and Lodhi, 1991
Zaheeruddin, M.; Lodhi, Z.H., Enthalpies of formation of some cyclic compounds, Phys. Chem. (Peshawar Pak.), 1991, 10, 111-118. [all data]

Scott, Berg, et al., 1967
Scott, D.W.; Berg, W.T.; Hossenlopp, I.A.; Hubbard, W.N.; Messerly, J.F.; Todd, S.S.; Douslin, D.R.; McCullough, J.P.; Waddington, G., Pyrrole: Chemical thermodynamic properties, J. Phys. Chem., 1967, 71, 2263-2270. [all data]

Zimmerman and Geisenfelder, 1961
Zimmerman, H.; Geisenfelder, H., Uber die Mesomerieenergie von Azolen, Z. Electrochem., 1961, 65, 368-371. [all data]

Gianola, Ichino, et al., 2004
Gianola, A.J.; Ichino, T.; Hoenigman, R.L.; Kato, S.; Bierbaum, V.M.; Lineberger, W.C., Thermochemistry and electronic structure of the pyrrolyl radical, J. Phys. Chem. A, 2004, 108, 46, 10326-10335, https://doi.org/10.1021/jp047790+ . [all data]

Bartmess, Scott, et al., 1979
Bartmess, J.E.; Scott, J.A.; McIver, R.T., Jr., The gas phase acidity scale from methanol to phenol, J. Am. Chem. Soc., 1979, 101, 6047. [all data]

Cumming and Kebarle, 1978
Cumming, J.B.; Kebarle, P., Summary of gas phase measurements involving acids AH. Entropy changes in proton transfer reactions involving negative ions. Bond dissociation energies D(A-H) and electron affinities EA(A), Can. J. Chem., 1978, 56, 1. [all data]

Muftakhov, Vasil'ev, et al., 1999
Muftakhov, M.V.; Vasil'ev, Y.V.; Khatymov, R.V.; Mazunov, V.A.; Takhistov, V.V.; Travkin, O.V.; Yakovleva, E.V., Thermochemistry of negatively charged ions. II. Energetics of formation of negative ions from acridanone and some of its derivatives, Rapid Commun. Mass Spectrom., 1999, 13, 10, 912-923, https://doi.org/10.1002/(SICI)1097-0231(19990530)13:10<912::AID-RCM585>3.0.CO;2-W . [all data]

Meot-ner, 1988
Meot-ner, M., Ionic Hydrogen Bond and Ion Solvation. 6. Interaction Energies of the Acetate Ion with Organic Molecules. Comparison of CH3COO- with Cl-, CN-, and SH-, J. Am. Chem. Soc., 1988, 110, 12, 3854, https://doi.org/10.1021/ja00220a022 . [all data]

Larson and McMahon, 1987
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. The energetics of interaction between cyanide ion and bronsted acids, J. Am. Chem. Soc., 1987, 109, 6230. [all data]

Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P., Hydration of CN-, NO2-, NO3-, and HO- in the gas phase, Can. J. Chem., 1971, 49, 3308. [all data]

Larson and McMahon, 1983
Larson, J.W.; McMahon, T.B., Strong hydrogen bonding in gas-phase anions. An ion cyclotron resonance determination of fluoride binding energetics to bronsted acids from gas-phase fluoride exchange equilibria measurements, J. Am. Chem. Soc., 1983, 105, 2944. [all data]

Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P., Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions, J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014 . [all data]

Larson and McMahon, 1984
Larson, J.W.; McMahon, T.B., Hydrogen bonding in gas phase anions. An experimental investigation of the interaction between chloride ion and bronsted acids from ICR chloride exchange equilibria, J. Am. Chem. Soc., 1984, 106, 517. [all data]

French, Ikuta, et al., 1982
French, M.A.; Ikuta, S.; Kebarle, P., Hydrogen bonding of O-H and C-H hydrogen donors to Cl-. Results from mass spectrometric measurement of the ion-molecule equilibria RH + Cl- = RHCl-, Can. J. Chem., 1982, 60, 1907. [all data]

Meot-ner, 1988, 2
Meot-ner, M., The Ionic Hydrogen Bond and Solvation. 7. Interaction Energies of Carbanions with Solvent Molecules, J. Am. Chem. Soc., 1988, 110, 12, 3858, https://doi.org/10.1021/ja00220a022 . [all data]

Hiraoka, Takimoto, et al., 1987
Hiraoka, K.; Takimoto, H.; Yamabe, S., Stabilities and Structures in Cluster Ions of Five-Membered Heterocyclic Compounds Containing O, N and S Atoms, J. Am. Chem. Soc., 1987, 109, 24, 7346, https://doi.org/10.1021/ja00258a018 . [all data]

Deakyne and Meot-Ner (Mautner), 1985
Deakyne, C.A.; Meot-Ner (Mautner), M., Unconventional Ionic Hydrogen Bonds. 2. NH+ pi. Complexes of Onium Ions with Olefins and Benzene Derivatives, J. Am. Chem. Soc., 1985, 107, 2, 474, https://doi.org/10.1021/ja00288a034 . [all data]

Meot-Ner (Mautner), 1988
Meot-Ner (Mautner), M., Models for Strong Interactions in Proteins and Enzymes. 2. Interactions of Ions with the Peptide Link and Imidazole, J. Am. Chem. Soc., 1988, 110, 10, 3075, https://doi.org/10.1021/ja00218a014 . [all data]

Gapeev and Yang, 2000
Gapeev, A.; Yang, C.-N., Binding Energies of Gas-Phase Ions with Pyrrole. Experimental and Quantum Chemical Results, J. Phys. Chem. A, 2000, 104, 14, 3246, https://doi.org/10.1021/jp992627d . [all data]

Huang and Rodgers, 2002
Huang, H.; Rodgers, M.T., Sigma versus Pi interactions in alkali metal ion binding to azoles: Threshold collision-induced dissociation and ab initio theory studies, J. Phys. Chem. A, 2002, 106, 16, 4277, https://doi.org/10.1021/jp013630b . [all data]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, References