1H-Tetrazole

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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
Δfgas320. ± 3.kJ/molCcbBalepin, Lebedev, et al., 1977ALS
Δfgas321.1kJ/molN/AMcEwan and Rigg, 1951Value computed using ΔfHsolid° value of 237.1 kj/mol from McEwan and Rigg, 1951 and ΔsubH° value of 84.0 kj/mol from Balepin, Lebedev, et al., 1977.; DRB

Phase change 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:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
DRB - Donald R. Burgess, Jr.
AC - William E. Acree, Jr., James S. Chickos
DH - Eugene S. Domalski and Elizabeth D. Hearing

Quantity Value Units Method Reference Comment
Tfus430.7KN/AHilgeman, Mouroux, et al., 1989Uncertainty assigned by TRC = 0.4 K; TRC
Quantity Value Units Method Reference Comment
Ttriple430.KN/AKabo, Kozyro, et al., 1993Crystal phase 1 phase; Uncertainty assigned by TRC = 1. K; TRC
Ttriple429.KN/AKozyro, Simirskii, et al., 1990Uncertainty assigned by TRC = 1. K; Det. with triple heat bridge; TRC
Quantity Value Units Method Reference Comment
Δsub85. ± 3.kJ/molVBalepin, Lebedev, et al., 1977ALS
Δsub84.0kJ/molN/ABalepin, Lebedev, et al., 1977DRB
Δsub97.5kJ/molVZimmerman and Geisenfelder, 1961ALS

Enthalpy of sublimation

ΔsubH (kJ/mol) Temperature (K) Method Reference Comment
88.16353.CKabo, Kozyro, et al., 1993, 2AC
87.8 ± 1.4369.MEKabo, Kozyro, et al., 1993, 2AC
88.0 ± 1.6333. to 404.MEKozyro, Simirskii, et al., 1990, 2AC
97.32333.VMcEwan and Rigg, 1951ALS
97.5 ± 4.2348.MEMcEwan and Rigg, 1951Based on data from 333. to 363. K. See also Cox and Pilcher, 1970.; AC

Enthalpy of fusion

ΔfusH (kJ/mol) Temperature (K) Reference Comment
18.400430.7Hilgeman, Mouroux, et al., 1989, 2DH
17.7432.1Kozyro, Simirskii, et al., 1990, 3AC

Enthalpy of phase transition

ΔHtrs (kJ/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.0140242.5crystaline, IIcrystaline, IKabo, Kozyro, et al., 1993, 2DH
18.000430.crystaline, IliquidKabo, Kozyro, et al., 1993, 2DH
88.160353.1crystaline, I Kabo, Kozyro, et al., 1993, 2DH

Entropy of phase transition

ΔStrs (J/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.060242.5crystaline, IIcrystaline, IKabo, Kozyro, et al., 1993, 2DH
41.9430.crystaline, IliquidKabo, Kozyro, et al., 1993, 2DH
250.353.1crystaline, I Kabo, Kozyro, et al., 1993, 2DH

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:


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 compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

IE (eV) Method Reference Comment
10.95PEPalmer, Simpson, et al., 1981LLK
11.3PEGuimon, Khayar, et al., 1989Vertical value; LL
11.0PEPalmer, Simpson, et al., 1981Vertical value; LLK
11.3PECradock, Findlay, et al., 1973Vertical value; LLK

De-protonation reactions

CHN4- + Hydrogen cation = 1H-Tetrazole

By formula: CHN4- + H+ = CH2N4

Quantity Value Units Method Reference Comment
Δr1396. ± 8.8kJ/molG+TSTaft, 1991gas phase; B
Quantity Value Units Method Reference Comment
Δr1366. ± 8.4kJ/molIMRETaft, 1991gas phase; B

References

Go To: Top, Gas phase thermochemistry data, Phase change data, Gas phase ion energetics data, Notes

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

Balepin, Lebedev, et al., 1977
Balepin, A.A.; Lebedev, V.P.; Miroshnichenko, E.A.; Koldobskii, G.I.; Ostovskii, V.A.; Larionov, B.P.; Gidaspov, B.V.; Lebedev, Yu.A., Energy effects in polyphenylenes and phenyltetrazoles, Svoistva Veshchestv Str. Mol., 1977, 93-98. [all data]

McEwan and Rigg, 1951
McEwan, W.S.; Rigg, M.W., The heats of combustion of compounds containing the tetrazole ring, J. Am. Chem. Soc., 1951, 73, 4725-4727. [all data]

Hilgeman, Mouroux, et al., 1989
Hilgeman, F.R.; Mouroux, F.Y.N.; Mok, D.; Holan, M.K., Phase Diagrams of Binary Solid Azole Systems, J. Chem. Eng. Data, 1989, 34, 220. [all data]

Kabo, Kozyro, et al., 1993
Kabo, G.Ya.; Kozyro, A.A.; Krasulin, A.P.; Sevruk, V.M.; Ivashkevich, L.S., Thermodynamic properties and tautomerism of tetrazole, J. Chem. Thermodyn., 1993, 25, 485. [all data]

Kozyro, Simirskii, et al., 1990
Kozyro, A.A.; Simirskii, V.V.; Kabo, G.Y.; Frenkel, M.L.; Krasulin, A.P.; Sevruk, V.M.; Sokolov, N.A., Additivity of the thermochemical characteristics of tetraalklyl-substituted carbamides, Zh. Fiz. Khim., 1990, 64, 2360. [all data]

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

Kabo, Kozyro, et al., 1993, 2
Kabo, G.J.; Kozyro, A.A.; Krasulin, A.P.; Sevruk, V.M.; Ivashkevich, L.S., Thermodynamic properties and tautomerism of tetrazole, J. Chem. Thermodynam., 1993, 25, 485-493. [all data]

Kozyro, Simirskii, et al., 1990, 2
Kozyro, A.A.; Simirskii, V.V.; Krasulin, A.P.; Sevruk, V.M.; Kabo, G.Y.; Frenkel, M.L.; Gaponik, P.N.; Grigor'ev, Y.V., Russ. J. Phys. Chem., 1990, 64, 348. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press Inc., London, 1970, 643. [all data]

Hilgeman, Mouroux, et al., 1989, 2
Hilgeman, F.R.; Mouroux, F.Y.N.; Mok, D.; Holan, M.K., Phase diagrams of binary solid azole systems, J. Chem. Eng. Data, 1989, 34, 220-222. [all data]

Kozyro, Simirskii, et al., 1990, 3
Kozyro, A.A.; Simirskii, V.V.; Krasulin, A.P.; Sevruk, V.M.; Kabo, G.Y.; Frenkel, M.L.; Gaponik, P.N.; Grigor'ev, Y.V., Thermodynamic properties of tetrazole derivatives in different aggregation states, Zh. Fiz. Khim., 1990, 64, 656. [all data]

Palmer, Simpson, et al., 1981
Palmer, M.H.; Simpson, I.; Wheeler, J.R., Gas phase tautomerism in the triazoles and tetrazoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations, Z. Naturforsch. A:, 1981, 36, 1246. [all data]

Guimon, Khayar, et al., 1989
Guimon, C.; Khayar, S.; Gracian, F.; Begtrup, M.; Pfister-Guillouzo, G., HeI photoelectron and theoretical study of the gas phase flash pyrolysis of tetrazole and analysis of CN2H2 energy hypersurface, Chem. Phys., 1989, 138, 157. [all data]

Cradock, Findlay, et al., 1973
Cradock, S.; Findlay, R.H.; Palmer, M.H., The molecular energy levels of the azoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations, Tetrahedron, 1973, 29, 2173. [all data]

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


Notes

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