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1H-Pyrazole

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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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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:
DRB - Donald R. Burgess, Jr.
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas177.4kJ/molN/AZaheeruddin and Lodhi, 1991Value computed using «DELTA»fHsolid° value of 112.4 kj/mol from Zaheeruddin and Lodhi, 1991 and «DELTA»subH° value of 65.0 kj/mol from Jimenez, Roux, et al., 1987.; DRB
Deltafgas179.4 ± 0.8kJ/molCcbJimenez, Roux, et al., 1987see Jimenez, Roux, et al., 1986; ALS
Deltafgas181. ± 8.8kJ/molCcbBedford, Edmondson, et al., 1962ALS

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
Deltafsolid  CcbZaheeruddin and Lodhi, 1991uncertain value: 112.38 kJ/mol; ALS
Deltafsolid105.4 ± 0.7kJ/molCcbJimenez, Roux, et al., 1987see Jimenez, Roux, et al., 1986; ALS
Deltafsolid116.0 ± 4.6kJ/molCcbBedford, Edmondson, et al., 1962Reanalyzed by Cox and Pilcher, 1970, Original value = 118. ± 4.6 kJ/mol; ALS
Quantity Value Units Method Reference Comment
Deltacsolid  CcbZaheeruddin and Lodhi, 1991uncertain value: -1864.60 kJ/mol; ALS
Deltacsolid-1857.6 ± 0.6kJ/molCcbJimenez, Roux, et al., 1987see Jimenez, Roux, et al., 1986; ALS
Deltacsolid-1868.2 ± 4.6kJ/molCcbBedford, Edmondson, et al., 1962Reanalyzed by Cox and Pilcher, 1970, Original value = -1870.8 ± 4.6 kJ/mol; ALS
Deltacsolid-1859.kJ/molCcbZimmerman and Geisenfelder, 1961ALS

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
81.0298.15Jimenez, Roux, et al., 1987Cp given as 1.19 J/g*K.; DH
87.9300.DeWit, Offringa, et al., 1983T = 300 to 450 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:
BS - Robert L. Brown and Stephen E. Stein
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
Tboil460.2KN/AWeast and Grasselli, 1989BS
Tboil460.15KN/ALecat, 1947Uncertainty assigned by TRC = 1.5 K; TRC
Quantity Value Units Method Reference Comment
Tfus343.2KN/AHilgeman, Mouroux, et al., 1989Uncertainty assigned by TRC = 0.4 K; TRC
Tfus333.1KN/ADe Wit, Offringa, et al., 1983Uncertainty assigned by TRC = 0.2 K; TRC
Quantity Value Units Method Reference Comment
Deltasub70. ± 8.kJ/molAVGN/AAverage of 7 values; Individual data points

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
74.3 ± 0.4275.MEJimenez, Roux, et al., 1987Based on data from 268. - 287. K.; AC
72.7265.TE,MEDe Wit, Van Miltenburg, et al., 1983Based on data from 253. - 273. K.; AC

Enthalpy of fusion

DeltafusH (kJ/mol) Temperature (K) Reference Comment
14.200343.2Hilgeman, Mouroux, et al., 1989, 2DH
13.800333.1DeWit, Offringa, et al., 1983DH
14.2343.2Domalski and Hearing, 1996AC

Entropy of fusion

DeltafusS (J/mol*K) Temperature (K) Reference Comment
41.43333.1DeWit, Offringa, et al., 1983DH

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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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
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

C3H3N2- + Hydrogen cation = 1H-Pyrazole

By formula: C3H3N2- + H+ = C3H4N2

Quantity Value Units Method Reference Comment
Deltar1479. ± 10.kJ/molG+TSGianola, Ichino, et al., 2006gas phase; B
Deltar1479. ± 10.kJ/molG+TSTaft, Anvia, et al., 1986gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1449. ± 9.6kJ/molN/AGianola, Ichino, et al., 2006gas phase; B
Deltar1449. ± 9.6kJ/molIMRETaft, Anvia, et al., 1986gas phase; value altered from reference due to change in acidity scale; B

Lithium ion (1+) + 1H-Pyrazole = (Lithium ion (1+) bullet 1H-Pyrazole)

By formula: Li+ + C3H4N2 = (Li+ bullet C3H4N2)

Quantity Value Units Method Reference Comment
Deltar187. ± 17.kJ/molCIDTHuang and Rodgers, 2002RCD

Sodium ion (1+) + 1H-Pyrazole = (Sodium ion (1+) bullet 1H-Pyrazole)

By formula: Na+ + C3H4N2 = (Na+ bullet C3H4N2)

Quantity Value Units Method Reference Comment
Deltar128. ± 9.2kJ/molCIDTHuang and Rodgers, 2002RCD

Potassium ion (1+) + 1H-Pyrazole = (Potassium ion (1+) bullet 1H-Pyrazole)

By formula: K+ + C3H4N2 = (K+ bullet C3H4N2)

Quantity Value Units Method Reference Comment
Deltar84. ± 3.kJ/molCIDTHuang and Rodgers, 2002RCD

Gas phase ion energetics data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References, Notes

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

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Quantity Value Units Method Reference Comment
Proton affinity (review)894.1kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity860.5kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
9.38 ± 0.03PELichtenberger, Copenhaver, et al., 1988LL
9.25 ± 0.01PIMain-Bobo, Loesik, et al., 1986LBLHLM
9.27 ± 0.05PEBaker, Betteridge, et al., 1970RDSH
9.15PEDaamen, Oskam, et al., 1979Vertical value; LLK
9.15PECradock, Findlay, et al., 1973Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
CH2N+11.72 ± 0.05C2H2NPIMain-Bobo, Loesik, et al., 1986LBLHLM
C2H3N+11.76 ± 0.02CHNPIMain-Bobo, Loesik, et al., 1986LBLHLM

De-protonation reactions

C3H3N2- + Hydrogen cation = 1H-Pyrazole

By formula: C3H3N2- + H+ = C3H4N2

Quantity Value Units Method Reference Comment
Deltar1479. ± 10.kJ/molG+TSGianola, Ichino, et al., 2006gas phase; B
Deltar1479. ± 10.kJ/molG+TSTaft, Anvia, et al., 1986gas phase; value altered from reference due to change in acidity scale; B
Quantity Value Units Method Reference Comment
Deltar1449. ± 9.6kJ/molN/AGianola, Ichino, et al., 2006gas phase; B
Deltar1449. ± 9.6kJ/molIMRETaft, Anvia, et al., 1986gas phase; value altered from reference due to change in acidity scale; B

Ion clustering data

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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: Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

Potassium ion (1+) + 1H-Pyrazole = (Potassium ion (1+) bullet 1H-Pyrazole)

By formula: K+ + C3H4N2 = (K+ bullet C3H4N2)

Quantity Value Units Method Reference Comment
Deltar84. ± 3.kJ/molCIDTHuang and Rodgers, 2002 

Lithium ion (1+) + 1H-Pyrazole = (Lithium ion (1+) bullet 1H-Pyrazole)

By formula: Li+ + C3H4N2 = (Li+ bullet C3H4N2)

Quantity Value Units Method Reference Comment
Deltar187. ± 17.kJ/molCIDTHuang and Rodgers, 2002 

Sodium ion (1+) + 1H-Pyrazole = (Sodium ion (1+) bullet 1H-Pyrazole)

By formula: Na+ + C3H4N2 = (Na+ bullet C3H4N2)

Quantity Value Units Method Reference Comment
Deltar128. ± 9.2kJ/molCIDTHuang and Rodgers, 2002 

IR Spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), UV/Visible spectrum, 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: Coblentz Society, Inc.

Condensed Phase Spectrum

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IR spectrum
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Notice: Except where noted, spectra from this collection were measured on dispersive instruments, often in carefully selected solvents, and hence may differ in detail from measurements on FTIR instruments or in other chemical environments. More information on the manner in which spectra in this collection were collected can be found here.

Notice: Concentration information is not available for this spectrum and, therefore, molar absorptivity values cannot be derived.

Additional Data

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Owner COBLENTZ SOC.
Collection (C) 2018 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin DOW CHEMICAL COMPANY
Source reference COBLENTZ NO. 06435
Date 1965/06/09
Name(s) 1H-pyrazole
State SOLUTION (5% CCl4 FOR 3800-1335, 5% CS2 FOR 1335-400)
Instrument BECKMAN IR-9 (GRATING)
Instrument parameters ORDER CHANGES: 670, 1200, 2000 CM-1
Path length 0.011 CM, 0.012 CM
SPECTRAL CONTAMINATION DUE TO CCl4 AROUND 1555, AND AN UNKNOWN AROUND 400 CM-1
Resolution 2
Sampling procedure TRANSMISSION
Data processing DIGITIZED BY COBLENTZ SOCIETY (BATCH I) FROM HARD COPY
Melting point 70 C

This IR spectrum is from the Coblentz Society's evaluated infrared reference spectra collection.


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, Ion clustering data, IR Spectrum, UV/Visible spectrum, 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 Japan AIST/NIMC Database- Spectrum MS-NW-5084
NIST MS number 230189

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.


UV/Visible spectrum

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, 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 by: Victor Talrose, Alexander N. Yermakov, Alexy A. Usov, Antonina A. Goncharova, Axlexander N. Leskin, Natalia A. Messineva, Natalia V. Trusova, Margarita V. Efimkina

Spectrum

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UVVis spectrum
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Additional Data

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Source Knowles and Elguero, 1967
Owner INEP CP RAS, NIST OSRD
Collection (C) 2007 copyright by the U.S. Secretary of Commerce
on behalf of the United States of America. All rights reserved.
Origin INSTITUTE OF ENERGY PROBLEMS OF CHEMICAL PHYSICS, RAS
Source reference RAS UV No. 19851
Instrument Cary 11
Melting point 70

References

Go To: Top, Gas phase thermochemistry data, Condensed phase thermochemistry data, Phase change data, Reaction thermochemistry data, Gas phase ion energetics data, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, 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]

Jimenez, Roux, et al., 1987
Jimenez, P.; Roux, M.V.; Turrion, C., Thermochemical properties of N-heterocyclic compounds. I. Enthalpies of combustion, vapour pressures and enthalpies of sublimation, and enthalpies of formation of pyrazole, imidazole, indazole, and benzimidazole, J. Chem. Thermodyn., 1987, 19, 985-992. [all data]

Jimenez, Roux, et al., 1986
Jimenez, P.; Roux, M.V.; Turrion, C.; Gomis, F., Thermochemical properties of some N-heterocyclic compounds, J. Calorim. Anal. Therm. Thermodyn. Chim., 1986, 17, 469-470. [all data]

Bedford, Edmondson, et al., 1962
Bedford, A.F.; Edmondson, P.B.; Mortimer, C.T., Heats of formation and bond energies. Part VI. n-Butyliso-butyraldimine, n-butylisobutylamine, pyrazole, and imidazole, J. Chem. Soc., 1962, 2927-2931. [all data]

Cox and Pilcher, 1970
Cox, J.D.; Pilcher, G., Thermochemistry of Organic and Organometallic Compounds, Academic Press, New York, 1970, 1-636. [all data]

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

DeWit, Offringa, et al., 1983
DeWit, H.G.M.; Offringa, J.C.A.; De Kruif, C.G.; Van Miltenburg, J.C., Thermodynamic properties of molecular organic crystals containing nitrogen, oxygen and sulfur. III. Molar heat capacities measured by differential scanning calorimetry, Thermochim. Acta, 1983, 65, 43-51. [all data]

Weast and Grasselli, 1989
CRC Handbook of Data on Organic Compounds, 2nd Editon, Weast,R.C and Grasselli, J.G., ed(s)., CRC Press, Inc., Boca Raton, FL, 1989, 1. [all data]

Lecat, 1947
Lecat, M., Some azeotropes of which one constituant is heterocyclic nitrogen, Ann. Soc. Sci. Bruxelles, Ser. 1, 1947, 61, 73. [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]

De Wit, Offringa, et al., 1983
De Wit, H.G.M.; Offringa, J.C.A.; De Kruif, C.G.; van Miltenburg, J.C., Thremodynamic properties of molecular organic crystals containing nitrogen, oxygen and sulfur. III. molar heat capacities measured by DSC. scanning calorimetry., Thermochim. Acta, 1983, 65, 43. [all data]

De Wit, Van Miltenburg, et al., 1983
De Wit, H.G.M.; Van Miltenburg, J.C.; De Kruif, C.G., Thermodynamic properties of molecular organic crystals containing nitrogen, oxygen, and sulphur 1. Vapour pressures and enthalpies of sublimation, The Journal of Chemical Thermodynamics, 1983, 15, 7, 651-663, https://doi.org/10.1016/0021-9614(83)90079-4 . [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]

Domalski and Hearing, 1996
Domalski, Eugene S.; Hearing, Elizabeth D., Heat Capacities and Entropies of Organic Compounds in the Condensed Phase. Volume III, J. Phys. Chem. Ref. Data, 1996, 25, 1, 1, https://doi.org/10.1063/1.555985 . [all data]

Gianola, Ichino, et al., 2006
Gianola, A.J.; Ichino, T.; Kato, S.; Bierbaum, V.M.; Lineberger, W.C., Thermochemical studies of pyrazolide, J. Phys. Chem. A, 2006, 110, 27, 8457-8466, https://doi.org/10.1021/jp057499+ . [all data]

Taft, Anvia, et al., 1986
Taft, R.W.; Anvia, F.; Taagepera, M.; Catalan, J.; Elgueroy, J., Electrostatic proximity effects in the relative basicities of pyrazole, imidazole, pyridazine, and pyrimidine, J. Am. Chem. Soc., 1986, 108, 3237. [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]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Lichtenberger, Copenhaver, et al., 1988
Lichtenberger, D.L.; Copenhaver, A.S.; Gray, H.B.; Marshall, J.L.; Hopkins, M.D., Valence electronic structure of bis(Pyrazolyl)-bridged iridium dicarbonyl dimers. Electronic effects of 3,5-dimethylpyraxzolyl substitution on metal-metal interactions, Inorg. Chem., 1988, 27, 4488. [all data]

Main-Bobo, Loesik, et al., 1986
Main-Bobo, J.; Loesik, S.; Gase, W.; Baer, T.; Mommers, A.; Holmes, J., The thermochemistry and dissociation dynamics of internal-energy selected pyrazole and imidazole ions, J. Am. Chem. Soc., 1986, 108, 677. [all data]

Baker, Betteridge, et al., 1970
Baker, A.D.; Betteridge, D.; Kemp, N.R.; Kirby, R.E., Application of photoelectron spectrometry to pesticide analysis. Photoelectron spectra of fivemembered heterocycles and related molecules, Anal. Chem., 1970, 42, 1064. [all data]

Daamen, Oskam, et al., 1979
Daamen, H.; Oskam, A.; Stufkens, D.J.; Waaijers, H.W., Bonding properties of group VIB metal pentacarbonyl azole complexes studied by electronic absorption, photoelectron, 13C NMR and vibrational spectroscopy, Inorg. Chim. Acta, 1979, 34, 253. [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]

Knowles and Elguero, 1967
Knowles, A.; Elguero, J., UV atlas of organic compounds, 1967, 3, G1/6. [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, Ion clustering data, IR Spectrum, Mass spectrum (electron ionization), UV/Visible spectrum, References