- InChI
- InChI=1S/C8H7N3O2/c12-5-11-7-4-2-1-3-6(7)9-10-8(11)13/h1-4,12H,5H2
- InChI Key
- QJCSBGIUQSSKHX-UHFFFAOYSA-N
- Formula
- C8H7N3O2
- SMILES
- O=c1nnc2ccccc2n1CO
- Molecular Weight1
- 177.16
- 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 | 0.7445 | Relay (1.0) Calculated Property | |
| ΔfG° | 134.68 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -67.25 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 112.72 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -0.71 | Relay (1.0) Calculated Property | |
| logPoct/wat | -0.259 | Crippen Calculated Property | |
| McVol | 122.040 | ml/mol | McGowan Calculated Property |
| Pc | 4924.00 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 625.06 | K | Relay (1.0) Calculated Property |
| Tc | 934.20 | K | Relay (1.0) Calculated Property |
| Tfus | 454.64 | K | Relay (1.0) Calculated Property |
| Vc | 0.458 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 1,2,4-Benzotriazin-3(4h)-one, 4(hydroxymethyl)-.
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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