- InChI
- InChI=1S/C8H7NO3/c1-12-8(10)6-2-4-7(9-11)5-3-6/h2-5H,1H3
- InChI Key
- CAFWWZWJFFJXTF-UHFFFAOYSA-N
- Formula
- C8H7NO3
- SMILES
- COC(=O)c1ccc(N=O)cc1
- Molecular Weight1
- 165.15
- CAS
- 13170-28-0
- 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 | 0.6158 | Relay (1.0) Calculated Property | |
| ΔfG° | -116.45 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -191.77 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 80.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.60 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.871 | Crippen Calculated Property | |
| McVol | 118.810 | ml/mol | McGowan Calculated Property |
| Pc | 3708.97 | kPa | Joback Calculated Property |
| Tboil | 533.67 | K | Relay (1.0) Calculated Property |
| Tc | 737.22 | K | Relay (1.0) Calculated Property |
| Tfus | 411.94 | K | Relay (1.0) Calculated Property |
| Vc | 0.443 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 4-nitroso-, methyl ester.
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
- Joback Method
- McGowan Method
- NIST Webbook
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