- InChI
- InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
- InChI Key
- QIAFMBKCNZACKA-UHFFFAOYSA-N
- Formula
- C9H9NO3
- SMILES
- O=C(O)CNC(=O)c1ccccc1
- Molecular Weight1
- 179.17
- CAS
- 495-69-2
- Other Names
-
- 2-(benzoylamino)acetic acid
- 2-benzamidoacetic acid
- Acido ippurico
- Benzamidoacetic acid
- Benzenecarboxamide, N-carboxymethyl-
- Benzoylaminoacetic acid
- Benzoylglycin
- Benzoylglycocoll
- N-benzoylglycine
- NSC 9982
- Phenylcarbonylaminoacetic acid
- acetic acid, (benzoylamino)-
- benzoylglycine
- glycine, N-benzoyl-
- ω : Acentric Factor.
- ΔcH°liquid : Standard liquid enthalpy of combustion (kJ/mol).
- ΔcH°solid : Standard solid enthalpy of combustion (kJ/mol).
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- Cp,solid : Solid phase heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfH°solid : Solid phase 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).
- S°solid,1 bar : Solid phase molar entropy at standard conditions (J/mol×K).
- 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 | 0.7653 | Relay (1.0) Calculated Property | |
| ΔcH°liquid | -4217.80 ± 1.60 | kJ/mol | NIST |
| ΔcH°solid | [-4240.70; -4216.80] | kJ/mol |
|
| ΔcH°solid | -4218.73 ± 0.92 | kJ/mol | NIST |
| ΔcH°solid | -4220.40 ± 1.40 | kJ/mol | NIST |
| ΔcH°solid | -4218.90 ± 1.60 | kJ/mol | NIST |
| ΔcH°solid | -4218.35 ± 0.67 | kJ/mol | NIST |
| ΔcH°solid | -4218.70 | kJ/mol | NIST |
| ΔcH°solid | -4216.80 ± 1.30 | kJ/mol | NIST |
| ΔcH°solid | Outlier -4240.70 | kJ/mol | NIST |
| ΔfG° | -246.13 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -451.12 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfH°solid | [-611.10; -607.50] | kJ/mol |
|
| ΔfH°solid | -607.50 ± 1.90 | kJ/mol | NIST |
| ΔfH°solid | -608.90 ± 1.70 | kJ/mol | NIST |
| ΔfH°solid | -609.53 | kJ/mol | NIST |
| ΔfH°solid | -611.10 ± 1.30 | kJ/mol | NIST |
| ΔfusH° | 29.95 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.31 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -1.71 | Aq. Solubility Prediction | |
| logPoct/wat | 0.501 | Crippen Calculated Property | |
| McVol | 132.900 | ml/mol | McGowan Calculated Property |
| Pc | 3975.52 | kPa | Joback Calculated Property |
| S°solid,1 bar | 239.30 | J/mol×K | NIST |
| Tboil | 575.93 | K | Relay (1.0) Calculated Property |
| Tc | 838.76 | K | Relay (1.0) Calculated Property |
| Tfus | 474.32 | K | Aq. Solubility Prediction |
| Vc | 0.473 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [339.91; 388.76] | J/mol×K | [681.75; 911.04] |
|
| Cp,gas | 339.91 | J/mol×K | 681.75 | Joback Calculated Property |
| Cp,gas | 349.88 | J/mol×K | 719.97 | Joback Calculated Property |
| Cp,gas | 359.05 | J/mol×K | 758.18 | Joback Calculated Property |
| Cp,gas | 367.47 | J/mol×K | 796.40 | Joback Calculated Property |
| Cp,gas | 375.20 | J/mol×K | 834.61 | Joback Calculated Property |
| Cp,gas | 382.28 | J/mol×K | 872.83 | Joback Calculated Property |
| Cp,gas | 388.76 | J/mol×K | 911.04 | Joback Calculated Property |
| Cp,solid | [214.35; 217.00] | J/mol×K | [298.15; 298.40] |
|
| Cp,solid | 217.00 | J/mol×K | 298.15 | NIST |
| Cp,solid | 214.35 | J/mol×K | 298.40 | NIST |
Similar Compounds
Find more compounds similar to Hippuric acid.
Mixtures
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Measurement and Correlation of the Solubility of Pyrimethanil in Seven Monosolvents and Two Different Binary Mixed Solvents
- Joback Method
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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