- InChI
- InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
- InChI Key
- WTKZEGDFNFYCGP-UHFFFAOYSA-N
- Formula
- C3H4N2
- SMILES
- c1cn[nH]c1
- Molecular Weight1
- 68.08
- CAS
- 288-13-1
- Other Names
-
- Pyrazole
- 1,2-Diazole
- PAff : Proton affinity (kJ/mol).
- BasG : Gas basicity (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (kJ/mol).
- ΔsubH° : Enthalpy of sublimation at standard conditions (kJ/mol).
- ΔsubH : Enthalpy of sublimation at a given temperature (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).
- Inp : Non-polar retention indices.
- ΔfusS : Entropy of fusion at a given temperature (J/mol×K).
- Tboil : Normal Boiling Point Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| PAff | 894.10 | kJ/mol | NIST |
| BasG | 860.50 | kJ/mol | NIST |
| ΔfH°gas | [177.40; 181.00] | kJ/mol |
|
| ΔfH°gas | 177.40 | kJ/mol | NIST |
| ΔfH°gas | 179.40 ± 0.80 | kJ/mol | NIST |
| ΔfH°gas | 181.00 ± 8.80 | kJ/mol | NIST |
| ΔsubH° | [62.80; 74.00] | kJ/mol |
|
| ΔsubH° | 74.00 ± 0.40 | kJ/mol | NIST |
| ΔsubH° | 74.00 | kJ/mol | NIST |
| ΔsubH° | 74.00 ± 0.40 | kJ/mol | NIST |
| ΔsubH° | 69.20 ± 0.30 | kJ/mol | NIST |
| ΔsubH° | 62.80 ± 4.20 | kJ/mol | NIST |
| ΔsubH° | 65.00 | kJ/mol | NIST |
| ΔsubH° | 67.80 | kJ/mol | NIST |
| IE | [9.15; 9.38] | eV |
|
| IE | 9.38 ± 0.03 | eV | NIST |
| IE | 9.25 ± 0.01 | eV | NIST |
| IE | 9.27 ± 0.05 | eV | NIST |
| IE | 9.15 | eV | NIST |
| IE | 9.15 | eV | NIST |
| log10WS | -0.46 | Crippen Calculated Property | |
| logPoct/wat | -0.072 | Crippen Calculated Property | |
| McVol | 53.630 | ml/mol | McGowan Calculated Property |
| Inp | [837.00; 864.00] |
|
|
| Inp | 864.00 | NIST | |
| Inp | 864.00 | NIST | |
| Inp | 837.00 | NIST | |
| Inp | 864.00 | NIST | |
| Inp | 837.00 | NIST | |
| Tboil | [460.15; 460.20] | K |
|
| Tboil | 460.20 | K | NIST |
| Tboil | 460.15 ± 1.50 | K | NIST |
| Tfus | [333.10; 343.20] | K |
|
| Tfus | 343.20 ± 0.40 | K | NIST |
| Tfus | 333.10 ± 0.20 | K | NIST |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | [13.80; 14.20] | kJ/mol | [333.10; 343.20] |
|
| ΔfusH | 13.80 | kJ/mol | 333.10 | NIST |
| ΔfusH | 14.20 | kJ/mol | 343.20 | NIST |
| ΔfusH | 14.20 | kJ/mol | 343.20 | NIST |
| ΔfusH | 14.20 | kJ/mol | 343.20 | NIST |
| ΔsubH | [72.70; 74.30] | kJ/mol | [263.00; 277.50] |
|
| ΔsubH | 72.70 | kJ/mol | 263.00 | NIST |
| ΔsubH | 74.30 ± 0.40 | kJ/mol | 277.50 | NIST |
| ΔfusS | 41.43 | J/mol×K | 333.10 | NIST |
Similar Compounds
Find more compounds similar to 1H-Pyrazole.
Sources
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