- InChI
- InChI=1S/C12H7F3O5/c1-18-8-4-6-2-3-10(16)19-7(6)5-9(8)20-11(17)12(13,14)15/h2-5H,1H3
- InChI Key
- XHIACJDQFMGLNV-UHFFFAOYSA-N
- Formula
- C12H7F3O5
- SMILES
-
COc1cc2ccc(=O)oc2cc1OC(=O)C(F)
(F)F - Molecular Weight1
- 288.18
- 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 | 0.6707 | Relay (... Calculated Property | |
| ΔfG° | -996.54 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1238.81 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 98.60 | kJ/mol | Relay (... Calculated Property |
| IE | 8.67 | eV | Relay (... Calculated Property |
| log10WS | -3.33 | Relay (... Calculated Property | |
| logPoct/wat | 2.269 | Crippen Calculated Property | |
| McVol | 167.080 | ml/mol | McGowan Calculated Property |
| Pc | 2106.29 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 1810.00 | NIST | |
| Tboil | 609.82 | K | Relay (... Calculated Property |
| Tc | 777.83 | K | Relay (... Calculated Property |
| Tfus | 378.17 | K | Relay (... Calculated Property |
| Vc | 0.620 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Scopoletin, O-trifluoroacetyl-.
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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