- InChI
- InChI=1S/C30H45F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-38-29(37)24-16-18-35(19-17-24)28(36)25-21-26(30(32,33)34)23-27(31)22-25/h21-24H,2-20H2,1H3
- InChI Key
- HGJGTUBYLJTKDS-UHFFFAOYSA-N
- Formula
- C30H45F4NO3
- SMILES
-
CCCCCCCCCCCCCCCCOC(=O)C1CCN(C(
=O)c2cc(F)cc(C(F)(F)F)c2)CC1 - Molecular Weight1
- 543.68
- 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 | 1.2448 | Relay (1.0) Calculated Property | |
| ΔfG° | -686.40 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1592.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 133.54 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.34 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.54 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.721 | Crippen Calculated Property | |
| McVol | 425.010 | ml/mol | McGowan Calculated Property |
| Pc | 85.63 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 3456.00 | NIST | |
| Tboil | 736.66 | K | Relay (1.0) Calculated Property |
| Tc | 948.67 | K | Relay (1.0) Calculated Property |
| Tfus | 354.46 | K | Relay (1.0) Calculated Property |
| Vc | 1.580 | 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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