- InChI
- InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
- InChI Key
- LIIALPBMIOVAHH-UHFFFAOYSA-N
- Formula
- C10H8O3
- SMILES
- COc1ccc2ccc(=O)oc2c1
- Molecular Weight1
- 176.17
- CAS
- 531-59-9
- Other Names
-
- 7-Methoxy-2H-1-benzopyran-2-one
- 7-Methoxycoumarin
- 7-Methyl ether derivative of Umbelliferone
- 7-methoxychromen-2-one
- Ayapanin
- Coumarin, 7-methoxy-
- Herniarin
- Herniarine
- Methoxycourmarin, 7-
- Methylumbelliferone
- NSC 404559
- Umbelliferone, methyl ether
- ΔfH°gas : Enthalpy of formation 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).
- Inp : Non-polar retention indices.
- I : Polar retention indices.
- Tboil : Normal Boiling Point 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 | -299.77 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.33 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.12 | Aq. Solubility Prediction | |
| logPoct/wat | 1.802 | Crippen Calculated Property | |
| McVol | 126.150 | ml/mol | McGowan Calculated Property |
| Inp | [1732.30; 1732.30] |
|
|
| Inp | 1732.30 | NIST | |
| Inp | 1732.30 | NIST | |
| I | [2910.00; 2981.00] |
|
|
| I | 2981.00 | NIST | |
| I | 2910.00 | NIST | |
| I | 2910.00 | NIST | |
| I | 2981.00 | NIST | |
| Tboil | 611.27 | K | Relay (1.0) Calculated Property |
| Tfus | 360.41 | K | Relay (1.0) Calculated Property |
Cheméo can also estimate 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.
Similar Compounds
Find more compounds similar to 2H-1-Benzopyran-2-one, 7-methoxy-.
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
- Aqueous Solubility Prediction Method
- 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.