- InChI
- InChI=1S/C21H28F3NO4/c1-3-4-5-6-7-12-29-21(27)14-8-10-25(11-9-14)20(26)15-13-16(22)18(24)19(28-2)17(15)23/h13-14H,3-12H2,1-2H3
- InChI Key
- CEICBHNBXHMDPX-UHFFFAOYSA-N
- Formula
- C21H28F3NO4
- SMILES
-
CCCCCCCOC(=O)C1CCN(C(=O)c2cc(F
)c(F)c(OC)c2F)CC1 - Molecular Weight1
- 415.45
- 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 | 0.9701 | Relay (1.0) Calculated Property | |
| ΔfG° | -639.55 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1183.16 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 102.32 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.79 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.57 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.478 | Crippen Calculated Property | |
| McVol | 302.300 | ml/mol | McGowan Calculated Property |
| Pc | 965.67 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | [2828.00; 2828.00] |
|
|
| Inp | 2828.00 | NIST | |
| Inp | 2828.00 | NIST | |
| Tboil | 673.36 | K | Relay (1.0) Calculated Property |
| Tc | 893.26 | K | Relay (1.0) Calculated Property |
| Tfus | 363.32 | K | Relay (1.0) Calculated Property |
| Vc | 1.117 | m3/kmol | Relay (1.0) 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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