1H-Pyrazole, 3-methyl-

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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
AC - William E. Acree, Jr., James S. Chickos

Quantity Value Units Method Reference Comment
Tboil477.2KN/AAldrich Chemical Company Inc., 1990BS
Quantity Value Units Method Reference Comment
Δvap65.9 ± 2.0kJ/molCRibeiro da Silva, Figueiredo, et al., 2008AC

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

Quantity Value Units Method Reference Comment
Proton affinity (review)906.0kJ/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity874.2kJ/molN/AHunter and Lias, 1998HL

De-protonation reactions

C4H5N2- + Hydrogen cation = 1H-Pyrazole, 3-methyl-

By formula: C4H5N2- + H+ = C4H6N2

Quantity Value Units Method Reference Comment
Δr1490. ± 8.8kJ/molG+TSTaft, 1991gas phase; B
Quantity Value Units Method Reference Comment
Δr1457. ± 8.4kJ/molIMRETaft, 1991gas phase; B

Gas Chromatography

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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

Kovats' RI, non-polar column, isothermal

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Column type Active phase Temperature (C) I Reference Comment
CapillaryOV-101110.930.Golovnya, Kuz'menko, et al., 2000He; Phase thickness: 0.4 μm
CapillaryOV-101110.930.Zhuravleva, 200050. m/0.3 mm/0.4 μm, He

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type Active phase I Reference Comment
PackedSE-30930.Peng, Ding, et al., 1988He, Supelcoport and Chromosorb, 40. C @ 4. min, 10. K/min, 250. C @ 60. min; Column length: 3.05 m

References

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

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

Ribeiro da Silva, Figueiredo, et al., 2008
Ribeiro da Silva, Manuel A.V.; Figueiredo, Diogo F.; Cabral, Joana I.T.A., Thermochemical studies of 3-methylpyrazole and 1,3,5-trimethylpyrazole, The Journal of Chemical Thermodynamics, 2008, 40, 3, 369-374, https://doi.org/10.1016/j.jct.2007.09.001 . [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]

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

Golovnya, Kuz'menko, et al., 2000
Golovnya, R.V.; Kuz'menko, T.E.; Krikunova, N.I., The influence of alkyl substituents on the chromatographic indicator of self-association of N-containing heterocyclic compounds, Russ. Chem. Bull. (Engl. Transl.), 2000, 49, 2, 321-324, https://doi.org/10.1007/BF02494681 . [all data]

Zhuravleva, 2000
Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 2000, 49, 2, 325-328, https://doi.org/10.1007/BF02494682 . [all data]

Peng, Ding, et al., 1988
Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 1988, 436, 137-172, https://doi.org/10.1016/S0021-9673(00)94575-8 . [all data]


Notes

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