- InChI
- InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
- InChI Key
- RGDPZMQZWZMONQ-UHFFFAOYSA-N
- Formula
- C9H9NO3
- SMILES
- CC(O)=Nc1cccc(C(=O)O)c1
- Molecular Weight1
- 179.17
- CAS
- 587-48-4
- Other Names
-
- 3-(acetylamino)benzoic acid
- 3-acetamidobenzoic acid
- Acetyl-m-aminobenzoic acid
- Benzoic acid, m-acetamido-
- N-Acetyl-m-aminobenzoic acid
- NSC 4001
- m-Acetamidobenzoic acid
- m-Acetamino benzoic acid
- m-Acetylaminobenzoic acid
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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).
- Inp : Non-polar retention indices.
- 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 | 0.8461 | Relay (... Calculated Property | |
| ΔfG° | -208.44 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -439.14 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | [39.40; 42.28] | kJ/mol |
|
| ΔfusH° | 42.28 | kJ/mol | Thermod... |
| ΔfusH° | 39.40 | kJ/mol | Acetami... |
| ΔvapH° | 120.75 | kJ/mol | Relay (... Calculated Property |
| IE | 8.63 | eV | Relay (... Calculated Property |
| log10WS | -1.75 | Relay (... Calculated Property | |
| logPoct/wat | 1.993 | Crippen Calculated Property | |
| McVol | 132.900 | ml/mol | McGowan Calculated Property |
| Pc | 3815.10 | kPa | Joback Calculated Property |
| Inp | [1977.00; 1977.00] |
|
|
| Inp | 1977.00 | NIST | |
| Inp | 1977.00 | NIST | |
| Tboil | 583.81 | K | Relay (... Calculated Property |
| Tc | 857.45 | K | Relay (... Calculated Property |
| Tfus | 489.22 | K | Relay (... Calculated Property |
| Vc | 0.471 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Benzoic acid, 3-(acetylamino)-.
Mixtures
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
- Partial molar volumes of some drug and pro-drug substances in 1-octanol at T = 298.15 K
- Thermodynamic properties of sublimation of the ortho and meta isomers of acetoxy and acetamido benzoic acids
- Acetamidobenzoic acid isomers: Studying sublimation and fusion processes and their connection with crystal structures
- Joback Method
- McGowan Method
- NIST Webbook
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