- InChI
- InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
- InChI Key
- VXIXUWQIVKSKSA-UHFFFAOYSA-N
- Formula
- C9H6O3
- SMILES
- O=c1cc(O)c2ccccc2o1
- Molecular Weight1
- 162.14
- CAS
- 1076-38-6
- Other Names
-
- 3-hydroxy-2H-1-benzopyran-2-one
- 3-hydroxycoumarin
- 4-Coumarinol
- 4-Coumaryl alcohol
- 4-Hydroxycoumarine
- 4-hydroxy-2H-1-Benzopyran-2-one
- 4-hydroxycoumarin
- Benzotetronic acid
- Coumarin, 4-hydroxy-
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion 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).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ΔfH°gas | -357.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.10 | kJ/mol | Energetics of the isomers: 3- and 4-hydroxycoumarin |
| IE | 8.20 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.22 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.499 | Crippen Calculated Property | |
| McVol | 112.060 | ml/mol | McGowan Calculated Property |
| Pc | 5532.42 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1652.00; 1665.00] |
|
|
| Inp | 1656.00 | NIST | |
| Inp | 1665.00 | NIST | |
| Inp | 1652.00 | NIST | |
| Tboil | 591.92 | K | Relay (1.0) Calculated Property |
| Tc | 842.16 | K | Relay (1.0) Calculated Property |
| Tfus | 488.30 | K | Solubilities of pharmaceutical and bioactive compounds in trihexyl(tetradecyl)phosphonium chloride ionic liquid |
Cheméo can also estimate 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.
Similar Compounds
Find more compounds similar to 2H-1-Benzopyran-2-one, 4-hydroxy-.
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
- Solubility of pharmaceutical compounds in ionic liquidsAna
- Solubility studies on the system of trihexyl(tetradecyl)phosphonium bis[(trifluoromethyl)sulfonyl]amide) ionic liquid and pharmaceutical and bioactive compounds
- Solubilities of pharmaceutical and bioactive compounds in trihexyl(tetradecyl)phosphonium chloride ionic liquid
- Energetics of the isomers: 3- and 4-hydroxycoumarin
- Equilibrium partitioning of drug molecules between aqueous and amino acid ester-based ionic liquids
- McGowan Method
- NIST Webbook
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