1H-Pyrazole, 1-methyl-
- Formula: C4H6N2
- Molecular weight: 82.1038
- IUPAC Standard InChI: InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3
- IUPAC Standard InChIKey: UQFQONCQIQEYPJ-UHFFFAOYSA-N
- CAS Registry Number: 930-36-9
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: Pyrazole, 1-methyl-; 1-Methylpyrazole; N-Methylpyrazole; 1-Methyl-1H-pyrazole
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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 by: Robert L. Brown and Stephen E. Stein
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Tboil | 400.2 | K | N/A | Weast and Grasselli, 1989 |
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 by: Edward P. Hunter and Sharon G. Lias
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| Proton affinity (review) | 218.0 | kcal/mol | N/A | Hunter and Lias, 1998 | |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 210.3 | kcal/mol | N/A | Hunter and Lias, 1998 |
Ion clustering 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: 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
+
= (
•
)
By formula: K+ + C4H6N2 = (K+ • C4H6N2)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 22.5 ± 0.9 | kcal/mol | CIDT | Huang and Rodgers, 2002 |
+
= (
•
)
By formula: Li+ + C4H6N2 = (Li+ • C4H6N2)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 49.5 ± 4.5 | kcal/mol | CIDT | Huang and Rodgers, 2002 |
+
= (
•
)
By formula: Na+ + C4H6N2 = (Na+ • C4H6N2)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 31.4 ± 0.7 | kcal/mol | CIDT | Huang and Rodgers, 2002 |
References
Go To: Top, Phase change data, Gas phase ion energetics data, Ion clustering data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
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]
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]
Notes
Go To: Top, Phase change data, Gas phase ion energetics data, Ion clustering data, References
- Symbols used in this document:
Tboil Boiling point ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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