- InChI
- InChI=1S/C11H8O3/c1-7(12)8-2-4-10-9(6-8)3-5-11(13)14-10/h2-6H,1H3
- InChI Key
- VIRDLAZXNXERGG-UHFFFAOYSA-N
- Formula
- C11H8O3
- SMILES
- CC(=O)c1ccc2oc(=O)ccc2c1
- Molecular Weight1
- 188.18
- 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 | 0.5763 | Relay (1.0) Calculated Property | |
| ΔfG° | -188.41 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -339.21 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 97.88 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.91 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.60 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.996 | Crippen Calculated Property | |
| McVol | 135.940 | ml/mol | McGowan Calculated Property |
| Pc | 3539.83 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [1768.00; 1853.00] |
|
|
| Inp | 1768.00 | NIST | |
| Inp | 1784.00 | NIST | |
| Inp | 1790.00 | NIST | |
| Inp | 1846.00 | NIST | |
| Inp | 1853.00 | NIST | |
| Inp | 1768.00 | NIST | |
| Tboil | 621.37 | K | Relay (1.0) Calculated Property |
| Tc | 841.97 | K | Relay (1.0) Calculated Property |
| Tfus | 393.03 | K | Relay (1.0) Calculated Property |
| Vc | 0.512 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 6-Acetocoumarin.
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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