- InChI
- InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
- InChI Key
- GUAFOGOEJLSQBT-UHFFFAOYSA-N
- Formula
- C11H10O4
- SMILES
- COc1cc2ccc(=O)oc2cc1OC
- Molecular Weight1
- 206.19
- CAS
- 120-08-1
- Other Names
-
- 2H-1-Benzopyran-2-one, 6,7-dimethoxy-
- Coumarin, 6,7-dimethoxy-
- Aesculetin dimethyl ether
- Escoparone
- Esculetin dimethyl ether
- Scoparon
- 6,7-Dimethoxycoumarin
- 6,7-Dimethylesculetin
- Dimethyl esculetin
- Benzopyran-2-one, 6,7-dimethoxy-
- Esculetin 6,7-dimethyl ether
- O,O-Dimethylesculetin
- O-Methylisoscopoletin
- O-Methylscopoletin
- Scopoletin methyl ether
- 6,7-Dimethoxy-2H-chromen-2-one
- 6,7-dimethoxy-2-benzopyrone
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation 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).
- Inp : Non-polar retention indices.
- 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 | 0.6421 | Relay (... Calculated Property | |
| ΔfG° | -276.64 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -448.65 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 103.06 | kJ/mol | Relay (... Calculated Property |
| IE | 8.19 | eV | Relay (... Calculated Property |
| log10WS | -2.75 | Relay (... Calculated Property | |
| logPoct/wat | 1.810 | Crippen Calculated Property | |
| McVol | 146.110 | ml/mol | McGowan Calculated Property |
| Pc | 2932.56 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [1984.00; 2028.00] |
|
|
| Inp | 2018.20 | NIST | |
| Inp | 2028.00 | NIST | |
| Inp | 1984.00 | NIST | |
| Inp | 2018.20 | NIST | |
| Inp | 1984.00 | NIST | |
| Tboil | 635.17 | K | Relay (... Calculated Property |
| Tc | 827.24 | K | Relay (... Calculated Property |
| Tfus | 417.44 | K | Relay (... Calculated Property |
| Vc | 0.557 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Scoparone.
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
- McGowan Method
- NIST Webbook
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