- InChI
- InChI=1S/C7H12N2/c1-7(2,3)6-4-5-8-9-6/h4-5H,1-3H3,(H,8,9)
- InChI Key
- YIDCITOHTLPMMZ-UHFFFAOYSA-N
- Formula
- C7H12N2
- SMILES
- CC(C)(C)c1cc[nH]n1
- Molecular Weight1
- 124.18
- CAS
- 15802-80-9
- ω : Acentric Factor.
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.3579 | Relay (... Calculated Property | |
| PAff | 922.80 | kJ/mol | NIST |
| BasG | 891.00 | kJ/mol | NIST |
| ΔfG° | 207.37 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 40.08 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 61.72 | kJ/mol | Relay (... Calculated Property |
| IE | 9.10 | eV | Relay (... Calculated Property |
| log10WS | -0.55 | Relay (... Calculated Property | |
| logPoct/wat | 1.225 | Crippen Calculated Property | |
| McVol | 109.990 | ml/mol | McGowan Calculated Property |
| Pc | 3608.67 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 485.23 | K | Relay (... Calculated Property |
| Tc | 683.95 | K | Relay (... Calculated Property |
| Tfus | 347.81 | K | Relay (... Calculated Property |
| Vc | 0.407 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 3(5)-t-butylpyrazole.
Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) ⚠️ Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Crippen Method
- McGowan Method
- NIST Webbook
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