- InChI
- InChI=1S/C2H2N4O3/c7-2-3-1(4-5-2)6(8)9/h(H2,3,4,5,7)
- InChI Key
- QJTIRVUEVSKJTK-UHFFFAOYSA-N
- Formula
- C2H2N4O3
- SMILES
- O=[N+]([O-])c1nc(O)n[nH]1
- Molecular Weight1
- 130.06
- CAS
- 932-64-9
- Other Names
-
- s-Triazol-3-ol, 5-nitro-
- 5-Nitro-2,4-dihydro-(1,2,4)triazol-3-one
- 1,2-dihydro-5-nitro-3H-1,2,4-triazol-3-one
- ω : Acentric Factor.
- 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 | 0.6761 | Relay (1.0) Calculated Property | |
| ΔfG° | 210.24 | kJ/mol | Relay (1.0-beta) Calculated Property ⚠️ |
| ΔfH°gas | -12.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 111.94 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.13 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | -1.063 | Crippen Calculated Property | |
| McVol | 72.810 | ml/mol | McGowan Calculated Property |
| Pc | 6913.04 | kPa | Relay (1.0-beta) Calculated Property ⚠️ |
| Tboil | 521.19 | K | Relay (1.0) Calculated Property |
| Tc | 858.20 | K | Relay (1.0) Calculated Property |
| Tfus | 489.74 | K | Relay (1.0) Calculated Property |
| Vc | 0.268 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 3H-1,2,4-Triazol-3-one, 1,2-dihydro-5-nitro-.
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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