- InChI
- InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-9-8-7/h1-5H
- InChI Key
- FZKCAHQKNJXICB-UHFFFAOYSA-N
- Formula
- C7H5NO
- SMILES
- c1ccc2nocc2c1
- Molecular Weight1
- 119.12
- CAS
- 271-58-9
- Other Names
-
- Anthranil
- benz[c]isoxazole
- 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).
- Tboilr : Boiling point at reduced pressure (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 | 0.3767 | Relay (... Calculated Property | |
| ΔfG° | 190.75 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | 167.47 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 55.30 ± 0.30 | kJ/mol | NIST |
| IE | 8.78 | eV | Relay (... Calculated Property |
| log10WS | -1.79 | Relay (... Calculated Property | |
| logPoct/wat | 1.828 | Crippen Calculated Property | |
| McVol | 86.420 | ml/mol | McGowan Calculated Property |
| Pc | 5638.91 | kPa | Relay (... Calculated Property ⚠️ |
| Tboil | 487.08 | K | Relay (... Calculated Property |
| Tc | 751.79 | K | Relay (... Calculated Property |
| Tfus | 293.96 | K | Relay (... Calculated Property |
| Vc | 0.344 | m3/kmol | Relay (... Calculated Property |
Pressure Dependent Properties
| Property | Value | Unit | Pressure (kPa) | Source |
|---|---|---|---|---|
| Tboilr | 374.70 | K | 2.00 | NIST |
Similar Compounds
![2-Methylnaphth[2,3-d]oxazole.](data:image/png;base64,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)
Find more compounds similar to 2,1-Benzisoxazole.
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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