- InChI
- InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)
- InChI Key
- KBOPZPXVLCULAV-UHFFFAOYSA-N
- Formula
- C7H7NO3
- SMILES
- Nc1ccc(O)c(C(=O)O)c1
- Molecular Weight1
- 153.14
- CAS
- 89-57-6
- Other Names
-
- 2-Hydroxy-5-aminobenzoic acid
- 5-ASA
- 5-Amino-2-hydroxybenzoic acid
- 5-Aminosalicylic acid
- Asacol
- Asacolitin
- Benzoic acid, 5-amino-2-hydroxy-
- Canasa
- Claversal
- Fisalamine
- Lialda
- Lixacol
- Mesalazine
- Mesasal
- NSC 38877
- Pentasa
- Rowasa
- Salicylic acid, 5-amino-
- Salofalk
- m-Aminosalicylic acid
- p-Aminosalicylsaeure
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- Tfus : Normal melting (fusion) point (K).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -467.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 28.66 | kJ/mol | Joback Calculated Property |
| IE | 7.73 | eV | Relay (1.0) Calculated Property |
| log10WS | [-2.26; -2.18] |
|
|
| log10WS | -2.18 | Aq. Solubility Prediction | |
| log10WS | -2.26 | Rytting (2005) | |
| logPoct/wat | 0.673 | Crippen Calculated Property | |
| McVol | 109.020 | ml/mol | McGowan Calculated Property |
| Tfus | [554.15; 556.65] | K |
|
| Tfus | 554.15 | K | Solubility of 5-Amino Salicylic Acid in Different Solvents at Various Temperatures |
| Tfus | 556.65 | K | Aq. Solubility Prediction |
Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| ΔfusH | 67.20 | kJ/mol | 543.20 | NIST |
Correlations
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [150.16; 328.07] | J/mol×K | [273.00; 1000.00] |
Joback Predicted correlation
|
| Equation | Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K | |||
| Coefficient A | -2.09100e+01 | |||
| Coefficient B | 7.97700e-01 | |||
| Coefficient C | -6.93520e-04 | |||
| Coefficient D | 2.44800e-07 | |||
| Coefficient E | 0.00000e+00 | |||
| Temperature range, min. | 273.00 | |||
| Temperature range, max. | 1000.00 | |||
| Cp,gas | 150.16 | J/mol×K | 273.00 | Calculated Property |
| Cp,gas | 185.34 | J/mol×K | 353.78 | Calculated Property |
| Cp,gas | 214.86 | J/mol×K | 434.56 | Calculated Property |
| Cp,gas | 239.50 | J/mol×K | 515.33 | Calculated Property |
| Cp,gas | 260.02 | J/mol×K | 596.11 | Calculated Property |
| Cp,gas | 277.21 | J/mol×K | 676.89 | Calculated Property |
| Cp,gas | 291.83 | J/mol×K | 757.67 | Calculated Property |
| Cp,gas | 304.67 | J/mol×K | 838.44 | Calculated Property |
| Cp,gas | 316.49 | J/mol×K | 919.22 | Calculated Property |
| Cp,gas | 328.07 | J/mol×K | 1000.00 | Calculated Property |
Similar Compounds
Find more compounds similar to Mesalamine.
Mixtures
- Mesalamine + Methyl Alcohol
- Ethanol + Mesalamine
- Mesalamine + Carbon Tetrachloride
- Mesalamine + Tetrahydrofuran
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
- Solubility of 5-Amino Salicylic Acid in Different Solvents at Various Temperatures
- Joback Method
- Aqueous Solubility Prediction Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
- NIST Webbook
Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more.
Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.