- InChI
- InChI=1S/C16H11ClF6N4O2/c1-2-9-10(7-3-5-8(17)6-4-7)11(25-12(28)15(18,19)20)26-14(24-9)27-13(29)16(21,22)23/h3-6H,2H2,1H3,(H2,24,25,26,27,28,29)
- InChI Key
- RDRARQKIKYLSPL-UHFFFAOYSA-N
- Formula
- C16H11ClF6N4O2
- SMILES
-
CCc1nc(NC(=O)C(F)(F)F)nc(NC(=O
)C(F)(F)F)c1-c1ccc(Cl)cc1 - Molecular Weight1
- 440.73
- 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 | 0.7793 | Relay (1.0) Calculated Property | |
| ΔfG° | -925.30 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1434.88 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 123.57 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.65 | eV | Relay (1.0) Calculated Property |
| log10WS | -6.35 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.361 | Crippen Calculated Property | |
| McVol | 254.700 | ml/mol | McGowan Calculated Property |
| Pc | 1578.11 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2150.00 | NIST | |
| Tboil | 626.94 | K | Relay (1.0) Calculated Property |
| Tc | 926.32 | K | Relay (1.0) Calculated Property |
| Tfus | 484.01 | K | Relay (1.0) Calculated Property |
| Vc | 0.910 | 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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