- InChI
- InChI=1S/C6H3N3O4/c10-8(11)4-2-1-3-5-6(4)7-13-9(5)12/h1-3H
- InChI Key
- XUCKCDGEIRMZPM-UHFFFAOYSA-N
- Formula
- C6H3N3O4
- SMILES
-
O=[N+]([O-])c1cccc2c1no[n+]2[O
-] - Molecular Weight1
- 181.11
- CAS
- 18771-85-2
- Other Names
-
- 4-Nitrobenzofuroxan
- B2789
- Nitrobenzofuroxan
- 2,1,3-Benzoxadiazole, 4-nitro-, 1-oxide
- 4-Nitrobenzofuroxan-1-oxide
- ω : Acentric Factor.
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
- ΔsubH° : Enthalpy of sublimation 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 | 0.6142 | Relay (... Calculated Property | |
| ΔcH°solid | -2992.40 ± 1.90 | kJ/mol | NIST |
| ΔfG° | 318.09 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 299.90 ± 2.60 | kJ/mol | NIST |
| ΔfH°solid | 202.60 ± 2.10 | kJ/mol | NIST |
| ΔsubH° | [97.30; 97.30] | kJ/mol |
|
| ΔsubH° | 97.30 ± 1.60 | kJ/mol | NIST |
| ΔsubH° | 97.30 ± 1.60 | kJ/mol | NIST |
| ΔvapH° | 80.12 | kJ/mol | Relay (... Calculated Property |
| IE | 9.65 | eV | Relay (... Calculated Property |
| log10WS | -2.57 | Relay (... Calculated Property | |
| logPoct/wat | 0.369 | Crippen Calculated Property | |
| McVol | 105.600 | ml/mol | McGowan Calculated Property |
| Pc | 4827.32 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 559.26 | K | Relay (... Calculated Property |
| Tc | 876.24 | K | Relay (... Calculated Property |
| Tfus | 395.91 | K | Relay (... Calculated Property |
| Vc | 0.394 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Benzofurazan, 4-nitro-, 1-oxide.
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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