- InChI
- InChI=1S/C12H9F11N2O5/c13-9(14,12(21,22)23)3-30-6(27)4(24-7(28)10(15,16)17)1-2-5(26)25-8(29)11(18,19)20/h4H,1-3H2,(H,24,28)(H,25,26,29)
- InChI Key
- LSKPLPZJWRMRRG-UHFFFAOYSA-N
- Formula
- C12H9F11N2O5
- SMILES
-
O=C(OCC(F)(F)C(F)(F)F)C(CCC(O)
=NC(=O)C(F)(F)F)N=C(O)C(F)(F)F - Molecular Weight1
- 470.19
- 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).
- 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 | 1.0003 | Relay (1.0) Calculated Property | |
| ΔfG° | -2306.11 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -3171.79 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 105.12 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.48 | eV | Relay (1.0) Calculated Property |
| log10WS | -4.64 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.440 | Crippen Calculated Property | |
| McVol | 231.520 | ml/mol | McGowan Calculated Property |
| Pc | 1384.02 | kPa | Joback Calculated Property |
| Tboil | 534.44 | K | Relay (1.0) Calculated Property |
| Tc | 696.25 | K | Relay (1.0) Calculated Property |
| Tfus | 409.35 | K | Relay (1.0) Calculated Property |
| Vc | 0.849 | 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
- Joback Method
- McGowan Method
- NIST Webbook
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