- InChI
- InChI=1S/C12H10O5/c1-7(13)16-11-6-9-8(5-10(11)15-2)3-4-12(14)17-9/h3-6H,1-2H3
- InChI Key
- HYCLWDHZALFLJV-UHFFFAOYSA-N
- Formula
- C12H10O5
- SMILES
- COc1cc2ccc(=O)oc2cc1OC(C)=O
- Molecular Weight1
- 234.20
- 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 | 0.7062 | Relay (1.0) Calculated Property | |
| ΔfG° | -422.68 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -649.74 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 107.96 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.06 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.82 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.727 | Crippen Calculated Property | |
| McVol | 161.770 | ml/mol | McGowan Calculated Property |
| Pc | 2657.94 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2079.00 | NIST | |
| Tboil | 643.26 | K | Relay (1.0) Calculated Property |
| Tc | 843.55 | K | Relay (1.0) Calculated Property |
| Tfus | 395.94 | K | Relay (1.0) Calculated Property |
| Vc | 0.611 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
![2H-1-Benzopyran-2-one, 7-[(3,7-dimethyl-2,6-octadienyl)oxy]-, (E)-.](data:image/png;base64,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)
Find more compounds similar to Scopoletin, O-acetyl-.
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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