- InChI
- InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
- InChI Key
- QCXJEYYXVJIFCE-UHFFFAOYSA-N
- Formula
- C9H9NO3
- SMILES
- CC(=O)Nc1ccc(C(=O)O)cc1
- Molecular Weight1
- 179.17
- CAS
- 556-08-1
- Other Names
-
- 4'-Carboxyacetanilide
- 4-Acetylaminobenzoic acid
- 4-Carboxyacetanilide
- 4-acetamidobenzoic acid
- Benzoic acid, 4-(acetylamino)-
- Benzoic acid, p-acetamido-
- N-(4-Carboxyphenyl)acetic acid amide
- N-Acetyl-p-aminobenzoic acid
- NSC 4002
- PAAB
- benzoic acid, 4-acetamido-
- p-Acetamidobenzoic acid
- p-Acetaminobenzoic acid
- p-Acetaminophenylcarboxylic acid
- p-Acetoaminobenzoic acid
- p-Acetylaminobenzoic acid
- p-Carboxyacetanilide
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- 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 | 0.7901 | Relay (1.0) Calculated Property | |
| ΔfG° | -177.59 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -491.55 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 34.20 | kJ/mol | Acetamidobenzoic acid isomers: Studying sublimation and fusion processes and their connection with crystal structures |
| ΔvapH° | 106.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.70 ± 0.20 | eV | NIST |
| log10WS | -1.81 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.343 | Crippen Calculated Property | |
| McVol | 132.900 | ml/mol | McGowan Calculated Property |
| Pc | 4244.08 | kPa | Joback Calculated Property |
| Inp | 2008.00 | NIST | |
| Tboil | 582.42 | K | Relay (1.0) Calculated Property |
| Tc | 865.89 | K | Relay (1.0) Calculated Property |
| Tfus | 488.17 | K | Relay (1.0) Calculated Property |
| Vc | 0.478 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [335.53; 380.73] | J/mol×K | [687.07; 898.02] | 
|
| Cp,gas | 335.53 | J/mol×K | 687.07 | Joback Calculated Property |
| Cp,gas | 344.57 | J/mol×K | 722.23 | Joback Calculated Property |
| Cp,gas | 352.97 | J/mol×K | 757.39 | Joback Calculated Property |
| Cp,gas | 360.77 | J/mol×K | 792.54 | Joback Calculated Property |
| Cp,gas | 367.97 | J/mol×K | 827.70 | Joback Calculated Property |
| Cp,gas | 374.62 | J/mol×K | 862.86 | Joback Calculated Property |
| Cp,gas | 380.73 | J/mol×K | 898.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Acedoben.
Mixtures
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Crippen Method
- Partial molar volumes of some drug and pro-drug substances in 1-octanol at T = 298.15 K
- Acetamidobenzoic acid isomers: Studying sublimation and fusion processes and their connection with crystal structures
- Joback Method
- McGowan Method
- NIST Webbook
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