3,4,5-Trimethylpyrazole
- Formula: C6H10N2
- Molecular weight: 110.1570
- IUPAC Standard InChI: InChI=1S/C6H10N2/c1-4-5(2)7-8-6(4)3/h1-3H3,(H,7,8)
- IUPAC Standard InChIKey: HUVAAOZUPLEYBH-UHFFFAOYSA-N
- CAS Registry Number: 5519-42-6
- Chemical structure:
This structure is also available as a 2d Mol file - Other names: 1H-Pyrazole, 3,4,5-trimethyl-; 3,4,5-Trimethyl-1H-pyrazole
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Gas phase ion energetics data
Go To: Top, 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 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) | 949.3 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
| Quantity | Value | Units | Method | Reference | Comment |
| Gas basicity | 916.0 | kJ/mol | N/A | Hunter and Lias, 1998 | HL |
De-protonation reactions
C6H9N2- + =
By formula: C6H9N2- + H+ = C6H10N2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 1492. ± 8.8 | kJ/mol | G+TS | Taft, 1991 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 1461. ± 8.4 | kJ/mol | IMRE | Taft, 1991 | gas phase; B |
Gas Chromatography
Go To: Top, Gas phase ion energetics data, 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, polar column, temperature ramp
| Column type | Active phase | I | Reference | Comment |
|---|---|---|---|---|
| Capillary | AT-Wax | 2194. | Kiss, Csoka, et al., 2011 | 60. m/0.25 mm/0.25 μm, Helium, 4. K/min; Tstart: 60. C; Tend: 280. C |
References
Go To: Top, Gas phase ion energetics data, Gas Chromatography, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Kiss, Csoka, et al., 2011
Kiss, M.; Csoka, M.; Gyorfi, J.; Korany, K.,
Comparison of the fragrance constituents of Tuber aestivium and Tuber Brumale gathered in Hungary,
J. Appl. Botany Food Quality, 2011, 84, 102-110. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Gas Chromatography, References
- Symbols used in this document:
ΔrG° Free energy of reaction at standard conditions ΔrH° Enthalpy of reaction at standard conditions - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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