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
Δfgas76.6 ± 0.7kcal/molCcbBalepin, Lebedev, et al., 1977ALS
Δfgas76.74kcal/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

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
Δfsolid56.4 ± 0.1kcal/molCcbBalepin, Lebedev, et al., 1977ALS
Δfsolid56.66kcal/molCcbMcEwan and Rigg, 1951ALS
Quantity Value Units Method Reference Comment
Δcsolid-218.8 ± 0.1kcal/molCcbBalepin, Lebedev, et al., 1977ALS
Δcsolid-219.0kcal/molCcbZimmerman and Geisenfelder, 1961ALS
Δcsolid-219.03 ± 0.21kcal/molCcbMcEwan and Rigg, 1951ALS
Quantity Value Units Method Reference Comment
solid,1 bar23.03cal/mol*KN/AKabo, Kozyro, et al., 1993crystaline, I phase; DH

Constant pressure heat capacity of solid

Cp,solid (cal/mol*K) Temperature (K) Reference Comment
18.29298.15Kabo, Kozyro, et al., 1993crystaline, I phase; T = 5 to 320 K.; DH

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., 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
Δsub20.2 ± 0.6kcal/molVBalepin, Lebedev, et al., 1977ALS
Δsub20.1kcal/molN/ABalepin, Lebedev, et al., 1977DRB
Δsub23.3kcal/molVZimmerman and Geisenfelder, 1961ALS

Enthalpy of sublimation

ΔsubH (kcal/mol) Temperature (K) Method Reference Comment
21.07353.CKabo, Kozyro, et al., 1993AC
21.0 ± 0.33369.MEKabo, Kozyro, et al., 1993AC
21.0 ± 0.38333. to 404.MEKozyro, Simirskii, et al., 1990, 2AC
23.26333.VMcEwan and Rigg, 1951ALS
23.3 ± 1.0348.MEMcEwan and Rigg, 1951Based on data from 333. to 363. K. See also Cox and Pilcher, 1970.; AC

Enthalpy of fusion

ΔfusH (kcal/mol) Temperature (K) Reference Comment
4.3977430.7Hilgeman, Mouroux, et al., 1989, 2DH
4.23432.1Kozyro, Simirskii, et al., 1990, 3AC

Enthalpy of phase transition

ΔHtrs (kcal/mol) Temperature (K) Initial Phase Final Phase Reference Comment
0.00335242.5crystaline, IIcrystaline, IKabo, Kozyro, et al., 1993DH
4.3021430.crystaline, IliquidKabo, Kozyro, et al., 1993DH
21.071353.1crystaline, I Kabo, Kozyro, et al., 1993DH

Entropy of phase transition

ΔStrs (cal/mol*K) Temperature (K) Initial Phase Final Phase Reference Comment
0.014242.5crystaline, IIcrystaline, IKabo, Kozyro, et al., 1993DH
10.0430.crystaline, IliquidKabo, Kozyro, et al., 1993DH
59.8353.1crystaline, 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

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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
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
Δr333.7 ± 2.1kcal/molG+TSTaft, 1991gas phase; B
Quantity Value Units Method Reference Comment
Δr326.4 ± 2.0kcal/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
Δr-10.31 ± 0.09kcal/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
Δr-20.22 ± 0.08kcal/molCmWadso, 1962solid phase; ALS

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
Δr333.7 ± 2.1kcal/molG+TSTaft, 1991gas phase; B
Quantity Value Units Method Reference Comment
Δr326.4 ± 2.0kcal/molIMRETaft, 1991gas phase; B

Mass spectrum (electron ionization)

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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: 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

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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