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1H-1,2,4-Triazole

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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:
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas46.1 ± 0.2kcal/molCcbJimenez, Roux, et al., 1989ALS
Deltafgas46.30 ± 0.45kcal/molCcbFaour and Akasheh, 1985ALS
Deltafgas45.05kcal/molN/AMasalitinova, Oleinikova, et al., 1984Value computed using «DELTA»fHsolid° value of 107.9±0.5 kj/mol from Masalitinova, Oleinikova, et al., 1984 and «DELTA»subH° value of 80.6 kj/mol from Jimenez, Roux, et al., 1989.; DRB
Deltafgas45.36kcal/molN/AAleksandrov, Osipova, et al., 1982Value computed using «DELTA»fHsolid° value of 109.2±0.9 kj/mol from Aleksandrov, Osipova, et al., 1982 and «DELTA»subH° value of 80.6 kj/mol from Jimenez, Roux, et al., 1989.; DRB

Condensed 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:
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
Deltafsolid25.98 ± 0.1kcal/molCcbJimenez, Roux, et al., 1989ALS
Deltafsolid27.03 ± 0.33kcal/molCcbFaour and Akasheh, 1985ALS
Deltafsolid25.79 ± 0.11kcal/molCcbMasalitinova, Oleinikova, et al., 1984ALS
Deltafsolid26.10 ± 0.22kcal/molCcbAleksandrov, Osipova, et al., 1982ALS
Quantity Value Units Method Reference Comment
Deltacsolid-316.54 ± 0.07kcal/molCcbJimenez, Roux, et al., 1989ALS
Deltacsolid-317.61 ± 0.29kcal/molCcbFaour and Akasheh, 1985ALS
Deltacsolid-316.362 ± 0.088kcal/molCcbMasalitinova, Oleinikova, et al., 1984ALS
Deltacsolid-316.68 ± 0.22kcal/molCcbAleksandrov, Osipova, et al., 1982ALS
Deltacsolid-316.8kcal/molCcbZimmerman and Geisenfelder, 1961ALS

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
18.8298.15Jimenez, Roux, et al., 1989DH

Reaction 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:
B - John E. Bartmess
RCD - Robert C. Dunbar
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

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

C2H2N3- + Hydrogen cation = 1H-1,2,4-Triazole

By formula: C2H2N3- + H+ = C2H3N3

Quantity Value Units Method Reference Comment
Deltar344.2 ± 2.1kcal/molG+TSTaft, 1991gas phase; B
Quantity Value Units Method Reference Comment
Deltar336.9 ± 2.0kcal/molIMRETaft, 1991gas phase; B

Sodium ion (1+) + 1H-1,2,4-Triazole = (Sodium ion (1+) bullet 1H-1,2,4-Triazole)

By formula: Na+ + C2H3N3 = (Na+ bullet C2H3N3)

Quantity Value Units Method Reference Comment
Deltar29.6 ± 1.2kcal/molCIDTRodgers and Armentrout, 2000RCD

Free energy of reaction

DeltarG° (kcal/mol) T (K) Method Reference Comment
0.00.CIDTRodgers and Armentrout, 2000RCD

1-[1,2,4]Triazol-1-ylethanone + Water = 1H-1,2,4-Triazole + Acetic acid

By formula: C4H5N3O + H2O = C2H3N3 + C2H4O2

Quantity Value Units Method Reference Comment
Deltar-7.29 ± 0.06kcal/molCmWadso, 1960solid phase; Heat of hydrolysis; ALS

1-Butanamine + 1-[1,2,4]Triazol-1-ylethanone = Acetamide, N-butyl- + 1H-1,2,4-Triazole

By formula: C4H11N + C4H5N3O = C6H13NO + C2H3N3

Quantity Value Units Method Reference Comment
Deltar-20.50 ± 0.06kcal/molCmWadso, 1962solid phase; ALS

1H-1,2,3-Triazole = 1H-1,2,4-Triazole

By formula: C2H3N3 = C2H3N3

Quantity Value Units Method Reference Comment
Deltar2.8kcal/molEqkMauret, Fayet, et al., 1973liquid phase; solvent: Benzene; ALS

1-[1,2,4]Triazol-1-ylethanone + Aniline = Acetamide, N-phenyl- + 1H-1,2,4-Triazole

By formula: C4H5N3O + C6H7N = C8H9NO + C2H3N3

Quantity Value Units Method Reference Comment
Deltar-17.28 ± 0.08kcal/molCmWadso, 1962solid phase; ALS

Lithium ion (1+) + 1H-1,2,4-Triazole = (Lithium ion (1+) bullet 1H-1,2,4-Triazole)

By formula: Li+ + C2H3N3 = (Li+ bullet C2H3N3)

Quantity Value Units Method Reference Comment
Deltar45.7 ± 1.9kcal/molCIDTRodgers and Armentrout, 2000RCD

Potassium ion (1+) + 1H-1,2,4-Triazole = (Potassium ion (1+) bullet 1H-1,2,4-Triazole)

By formula: K+ + C2H3N3 = (K+ bullet C2H3N3)

Quantity Value Units Method Reference Comment
Deltar20.8 ± 1.2kcal/molCIDTRodgers and Armentrout, 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.

Jimenez, Roux, et al., 1989
Jimenez, P.; Roux, M.V.; Turrion, C., Thermochemical properties of N-heterocyclic compounds II. Enthalpies of combustion, vapour pressures, enthalpies of sublimation, and enthalpies of formation of 1,2,4-triazole and benzotriazole, J. Chem. Thermodyn., 1989, 21, 759-764. [all data]

Faour and Akasheh, 1985
Faour, M.; Akasheh, T.S., Heat of combustion of some N-heterocycle compounds. Part 1, J. Chem. Soc. Perkin Trans. 2, 1985, 811-713. [all data]

Masalitinova, Oleinikova, et al., 1984
Masalitinova, T.N.; Oleinikova, T.P.; Polyakova, L.P., Thermochemical study of 1,2,4-triazole as a reference substnace for the calorimetry of combustion of organonitrogen compounds, Ref. Zh., Khim.; Abstr. No. 7B3028, 1984, 0. [all data]

Aleksandrov, Osipova, et al., 1982
Aleksandrov, Yu.I.; Osipova, T.R.; Yuhkevich, V.F., Study of 1,2,4-triazole as a standard sample in the calorimetry of thoroughly nitrided organic compounds, Termodin. Organ. Soedin., 1982, 42-45. [all data]

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

Taft, 1991
Taft, R.W., , personal communication, Aug, 1991. [all data]

Rodgers and Armentrout, 2000
Rodgers, M.T.; Armentrout, P.B., Noncovalent Metal-Ligand Bond Energies as Studied by Threshold Collision-Induced Dissociation, Mass Spectrom. Rev., 2000, 19, 4, 215, https://doi.org/10.1002/1098-2787(200007)19:4<215::AID-MAS2>3.0.CO;2-X . [all data]

Wadso, 1960
Wadso, I., Heats of hydrolysis of N-acetylated imidazole, 1,2,4-triazole and tetrazole, Acta Chem. Scand., 1960, 14, 903-908. [all data]

Wadso, 1962
Wadso, I., Heats of aminolysis and hydrolysis of some N-acetyl compounds and of acetic anhydride, Acta Chem. Scand., 1962, 16, 471-478. [all data]

Mauret, Fayet, et al., 1973
Mauret, P.; Fayet, J.P.; Fabre, M.; Elguero, J.; Pardo, M.d.C., Tautomerism study of «upsilon»-triazole from dipolar moment measurements, J. Chim. Phys. Phys.-Chim. Biol., 1973, 70, 1483-1485. [all data]


Notes

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