- 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
-
- 1,2-diazole
- pyrazole
- 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).
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Psub : Sublimation pressure (kPa).
- 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.
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 |
| 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 | 837.00 | NIST | |
| Inp | 864.00 | 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 |
Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
Similar Compounds
Find more compounds similar to 1H-Pyrazole.
Sources
- 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
- Benchmark properties of pyrazole derivatives as a potential liquid organic hydrogen carrier: Evaluation of thermochemical data with complementary experimental and computational methods
- Examination of hydrogen-bonding interactions between dissolved solutes and alkylbenzene solvents based on Abraham model correlations derived from measured enthalpies of solvation
- Effect of halogen substitution on the enthalpies of solvation and hydrogen bonding of organic solutes in chlorobenzene and 1,2-dichlorobenzene derived using multi-parameter correlations
- Analysis of solute-pyridine intermolecular interactions based on experimental enthalpies of solution and enthalpies of solvation of solutes dissolved in pyridine
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.