- InChI
- InChI=1S/C8H5N3O6/c1-4(12)10-8(13)17-7(9-10)5-2-3-6(16-5)11(14)15/h2-3H,1H3
- InChI Key
- NLAXZJRCPGWATL-UHFFFAOYSA-N
- Formula
- C8H5N3O6
- SMILES
-
CC(=O)n1nc(-c2ccc([N+](=O)[O-]
)o2)oc1=O - Molecular Weight1
- 239.14
- CAS
- 116401-76-4
- 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 | 0.7615 | Relay (... Calculated Property | |
| ΔfG° | -55.80 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -353.08 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 95.16 | kJ/mol | Relay (... Calculated Property |
| IE | 9.81 | eV | Relay (... Calculated Property |
| log10WS | -3.07 | Relay (... Calculated Property | |
| logPoct/wat | 0.665 | Crippen Calculated Property | |
| McVol | 141.220 | ml/mol | McGowan Calculated Property |
| Pc | 3902.80 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 595.94 | K | Relay (... Calculated Property |
| Tc | 888.45 | K | Relay (... Calculated Property |
| Tfus | 395.14 | K | Relay (... Calculated Property |
| Vc | 0.580 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 1,3,4-Oxadiazol-2(3h)-one, 3-acetyl-5-(5-nitro-2-furyl)-.
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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