- InChI
- InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/p-1
- InChI Key
- WPYMKLBDIGXBTP-UHFFFAOYSA-M
- Formula
- C7H5O2-
- SMILES
- O=C([O-])c1ccccc1
- Molecular Weight1
- 121.11
- CAS
- 766-76-7
- ω : Acentric Factor.
- EAneutral : Electron affinity of neutral species (eV).
- 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 | 0.4455 | Relay (1.0) Calculated Property | |
| EAneutral | [3.59; 3.75] | eV |
|
| EAneutral | 3.59 ± 0.05 | eV | NIST |
| EAneutral | 3.60 ± 0.10 | eV | NIST |
| EAneutral | 3.75 ± 0.16 | eV | NIST |
| ΔfG° | -42.78 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -243.09 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 58.99 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.46 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.95 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.050 | Crippen Calculated Property | |
| McVol | 91.020 | ml/mol | McGowan Calculated Property |
| Pc | 4159.66 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 474.03 | K | Relay (1.0) Calculated Property |
| Tc | 696.75 | K | Relay (1.0) Calculated Property |
| Tfus | 288.95 | K | Relay (1.0) Calculated Property |
| Vc | 0.320 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to benzoate anion.
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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