- InChI
- InChI=1S/C20H26F3NO4/c1-12(2)5-4-10-28-20(26)13-6-8-24(9-7-13)19(25)14-11-15(21)17(23)18(27-3)16(14)22/h11-13H,4-10H2,1-3H3
- InChI Key
- LRLCKCQQUZQXHX-UHFFFAOYSA-N
- Formula
- C20H26F3NO4
- SMILES
-
COc1c(F)c(F)cc(C(=O)N2CCC(C(=O
)OCCCC(C)C)CC2)c1F - Molecular Weight1
- 401.42
- 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 | 0.8915 | Relay (... Calculated Property | |
| ΔfG° | -655.57 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1182.63 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 96.90 | kJ/mol | Relay (... Calculated Property |
| IE | 8.86 | eV | Relay (... Calculated Property |
| log10WS | -5.12 | Relay (... Calculated Property | |
| logPoct/wat | 3.944 | Crippen Calculated Property | |
| McVol | 288.210 | ml/mol | McGowan Calculated Property |
| Pc | 994.40 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2690.00; 2690.00] |
|
|
| Inp | 2690.00 | NIST | |
| Inp | 2690.00 | NIST | |
| Tboil | 664.78 | K | Relay (... Calculated Property |
| Tc | 881.24 | K | Relay (... Calculated Property |
| Tfus | 371.75 | K | Relay (... Calculated Property |
| Vc | 1.054 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
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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