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1H-Indazole

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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 by: Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein

Quantity Value Units Method Reference Comment
Deltafgas243.0 ± 1.3kJ/molCcbJimenez, Roux, et al., 1987see Jimenez, Roux, et al., 1986
Deltafgas254.2 ± 4.6kJ/molCcbFaour and Akasheh, 1985 

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
Deltafsolid151.9 ± 1.3kJ/molCcbJimenez, Roux, et al., 1987see Jimenez, Roux, et al., 1986; ALS
Deltafsolid166.5 ± 3.7kJ/molCcbFaour and Akasheh, 1985ALS
Quantity Value Units Method Reference Comment
Deltacsolid-3764.0 ± 0.9kJ/molCcbJimenez, Roux, et al., 1987see Jimenez, Roux, et al., 1986; ALS
Deltacsolid-3778.6 ± 3.5kJ/molCcbFaour and Akasheh, 1985ALS
Deltacsolid-3764.kJ/molCcbZimmerman and Geisenfelder, 1961ALS

Constant pressure heat capacity of solid

Cp,solid (J/mol*K) Temperature (K) Reference Comment
128.8298.15Jimenez, Roux, et al., 1987Cp given as 1.09 J K-1 g-1.; 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

Quantity Value Units Method Reference Comment
Tfus419.3KN/ARondestvedt and Blanchard, 1955Uncertainty assigned by TRC = 0.6 K; TRC
Quantity Value Units Method Reference Comment
Deltasub91.1 ± 0.2kJ/molVJimenez, Roux, et al., 1987see Jimenez, Roux, et al., 1986; ALS
Deltasub91.1kJ/molN/AJimenez, Roux, et al., 1987DRB
Deltasub91.1 ± 0.2kJ/molN/AJimenez, Roux, et al., 1987See also Jimenez, Roux, et al., 1986, 2.; AC
Deltasub87.7kJ/molN/AFaour and Akasheh, 1985DRB
Deltasub97.1kJ/molVZimmerman and Geisenfelder, 1961ALS

Reduced pressure boiling point

Tboil (K) Pressure (bar) Reference Comment
543.20.991Aldrich Chemical Company Inc., 1990BS

Enthalpy of sublimation

DeltasubH (kJ/mol) Temperature (K) Method Reference Comment
90.9 ± 0.2318.MEJimenez, Roux, et al., 1987Based on data from 308. - 317. K.; AC

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 by: John E. Bartmess

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

C7H5N2- + Hydrogen cation = 1H-Indazole

By formula: C7H5N2- + H+ = C7H6N2

Quantity Value Units Method Reference Comment
Deltar1457. ± 8.8kJ/molG+TSCatalan, Claramunt, et al., 1988gas phase
Quantity Value Units Method Reference Comment
Deltar1425. ± 8.4kJ/molIMRECatalan, Claramunt, et al., 1988gas phase

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

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

Quantity Value Units Method Reference Comment
Proton affinity (review)900.8kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity868.9kJ/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
8.35PEKovac, Klasinc, et al., 1980LLK
8.35PEKovac, Klasinc, et al., 1980Vertical value; LLK

De-protonation reactions

C7H5N2- + Hydrogen cation = 1H-Indazole

By formula: C7H5N2- + H+ = C7H6N2

Quantity Value Units Method Reference Comment
Deltar1457. ± 8.8kJ/molG+TSCatalan, Claramunt, et al., 1988gas phase; B
Quantity Value Units Method Reference Comment
Deltar1425. ± 8.4kJ/molIMRECatalan, Claramunt, et al., 1988gas 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, Gas Chromatography, 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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Due to licensing restrictions, this spectrum cannot be downloaded.

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 Chemical Concepts
NIST MS number 194184

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Gas Chromatography

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, 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

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryUltra-11260.Okumura, 199125. m/0.32 mm/0.25 «mu»m, He, 3. K/min; Tstart: 80. C; Tend: 260. C

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryDB-Wax2556.Peng, Yang, et al., 1991Program: not specified

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), Gas Chromatography, 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., 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]

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]

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

Rondestvedt and Blanchard, 1955
Rondestvedt, C.S.; Blanchard, H.S., Arylation of Unsaturated Systems by Free Radicals I. Arylation of Alkylbenzenes, J. Am. Chem. Soc., 1955, 77, 1769. [all data]

Jimenez, Roux, et al., 1986, 2
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. [all data]

Aldrich Chemical Company Inc., 1990
Aldrich Chemical Company Inc., Catalog Handbook of Fine Chemicals, Aldrich Chemical Company, Inc., Milwaukee WI, 1990, 1. [all data]

Catalan, Claramunt, et al., 1988
Catalan, J.; Claramunt, R.M.; Elguero, J.; Menedez, M.; Anvia, F.; Quian, J.H.; Taagepera, M.; Taft, R.W., Basicity and Acidity of Azoles. The Annelation Effect in Azoles., J. Am. Chem. Soc., 1988, 110, 13, 4107, https://doi.org/10.1021/ja00221a001 . [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]

Kovac, Klasinc, et al., 1980
Kovac, B.; Klasinc, L.; Stanovnik, B.; Tisler, M., Photoelectron spectroscopy of J. Heterocycl. Chem.. Azaindenes azaindolizines (1), J. Heterocycl. Chem., 1980, 17, 689. [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [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), Gas Chromatography, References