- InChI
- InChI=1S/C11H7F6NO4/c1-21-6-3-2-5(18-8(19)10(12,13)14)4-7(6)22-9(20)11(15,16)17/h2-4H,1H3,(H,18,19)
- InChI Key
- NIBNJRKHLJRJMO-UHFFFAOYSA-N
- Formula
- C11H7F6NO4
- SMILES
-
COc1ccc(N=C(O)C(F)(F)F)cc1OC(=
O)C(F)(F)F - Molecular Weight1
- 331.17
- 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 | 0.7941 | Relay (1.0) Calculated Property | |
| ΔfG° | -1347.88 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1757.65 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 91.27 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.55 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.72 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.313 | Crippen Calculated Property | |
| McVol | 177.570 | ml/mol | McGowan Calculated Property |
| Pc | 2096.50 | kPa | Joback Calculated Property |
| Inp | 1481.00 | NIST | |
| Tboil | 546.66 | K | Relay (1.0) Calculated Property |
| Tc | 727.68 | K | Relay (1.0) Calculated Property |
| Tfus | 414.98 | K | Relay (1.0) Calculated Property |
| Vc | 0.650 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 5-Amino-2-methoxyphenol, O,N-bis(trifluoroacetyl)-.
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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