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1H-Tetrazole

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Gas phase thermochemistry data

Go To: Top, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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
DRB - Donald R. Burgess, Jr.

Quantity Value Units Method Reference Comment
Deltafgas320. ± 3.kJ/molCcbBalepin, Lebedev, et al., 1977ALS
Deltafgas321.1kJ/molN/AMcEwan and Rigg, 1951Value computed using «DELTA»fHsolid° value of 237.1 kj/mol from McEwan and Rigg, 1951 and «DELTA»subH° value of 84.0 kj/mol from Balepin, Lebedev, et al., 1977.; DRB

Condensed phase thermochemistry data

Go To: Top, Gas phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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
Deltafsolid236. ± 0.4kJ/molCcbBalepin, Lebedev, et al., 1977ALS
Deltafsolid237.1kJ/molCcbMcEwan and Rigg, 1951ALS
Quantity Value Units Method Reference Comment
Deltacsolid-915.5 ± 0.4kJ/molCcbBalepin, Lebedev, et al., 1977ALS
Deltacsolid-916.3kJ/molCcbZimmerman and Geisenfelder, 1961ALS
Deltacsolid-916.42 ± 0.88kJ/molCcbMcEwan and Rigg, 1951ALS
Quantity Value Units Method Reference Comment
solid,1 bar96.36J/mol*KN/AKabo, Kozyro, et al., 1993crystaline, I phase; DH

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
76.52298.15Kabo, Kozyro, et al., 1993crystaline, I phase; T = 5 to 320 K.; DH

Phase change data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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:
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., 1993, 2Crystal 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
Deltasub85. ± 3.kJ/molVBalepin, Lebedev, et al., 1977ALS
Deltasub84.0kJ/molN/ABalepin, Lebedev, et al., 1977DRB
Deltasub97.5kJ/molVZimmerman and Geisenfelder, 1961ALS

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
88.16353.CKabo, Kozyro, et al., 1993AC
87.8 ± 1.4369.MEKabo, Kozyro, et al., 1993AC
88.0 ± 1.6333. - 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. - 363. K. See also Cox and Pilcher, 1970.; AC

Enthalpy of fusion

DeltafusH (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

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

Entropy of phase transition

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

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:


Reaction thermochemistry data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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
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

CHN4- + Hydrogen cation = 1H-Tetrazole

By formula: CHN4- + H+ = CH2N4

Quantity Value Units Method Reference Comment
Deltar1396. ± 8.8kJ/molG+TSTaft, 1991gas phase; B
Quantity Value Units Method Reference Comment
Deltar1366. ± 8.4kJ/molIMRETaft, 1991gas phase; B

1-Acetyl-1H-tetrazole + Water = 1H-Tetrazole + Acetic acid

By formula: C3H4N4O + H2O = CH2N4 + C2H4O2

Quantity Value Units Method Reference Comment
Deltar-43.1 ± 0.4kJ/molCmWadso, 1960solid phase; Heat of hydrolysis; ALS

1-Acetyl-1H-tetrazole + Aniline = Acetamide, N-phenyl- + 1H-Tetrazole

By formula: C3H4N4O + C6H7N = C8H9NO + CH2N4

Quantity Value Units Method Reference Comment
Deltar-84.6 ± 0.3kJ/molCmWadso, 1962solid phase; ALS

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Mass spectrum (electron ionization), 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
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
Deltar1396. ± 8.8kJ/molG+TSTaft, 1991gas phase; B
Quantity Value Units Method Reference Comment
Deltar1366. ± 8.4kJ/molIMRETaft, 1991gas phase; B

Mass spectrum (electron ionization)

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics 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 by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Spectrum

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Mass spectrum
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Additional Data

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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, 1998.
NIST MS number 291693

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.


References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), 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]

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
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]

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, 2
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]

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]

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

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]


Notes

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Mass spectrum (electron ionization), References