- 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-
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Inp : Non-polar retention indices.
- 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 |
|---|---|---|---|
| ΔfusH° | 27.10 | kJ/mol | Energet... |
| log10WS | -5.98 | Crippen Calculated Property | |
| logPoct/wat | 1.499 | Crippen Calculated Property | |
| McVol | 112.060 | ml/mol | McGowan Calculated Property |
| Inp | [1652.00; 1665.00] |
|
|
| Inp | 1656.00 | NIST | |
| Inp | 1665.00 | NIST | |
| Inp | 1652.00 | NIST | |
| Tfus | 488.30 | K | Solubil... |
Similar Compounds
Find more compounds similar to 2H-1-Benzopyran-2-one, 4-hydroxy-.
Sources
- 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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