- InChI
- InChI=1S/C7H5F3N4O/c8-7(9,10)1-15-6-4-5(12-2-11-4)13-3-14-6/h2-3H,1H2,(H,11,12,13,14)
- InChI Key
- DIWYLTCCAAMWNB-UHFFFAOYSA-N
- Formula
- C7H5F3N4O
- SMILES
- FC(F)(F)COc1ncnc2nc[nH]c12
- Molecular Weight1
- 218.14
- CAS
- 73972-56-2
- 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 | 0.5529 | Relay (1.0) Calculated Property | |
| ΔfG° | -344.38 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -567.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 75.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.38 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.01 | Relay (1.0) Calculated Property | |
| logPoct/wat | 0.812 | Crippen Calculated Property | |
| McVol | 121.670 | ml/mol | McGowan Calculated Property |
| Pc | 3806.52 | kPa | Relay (1.0-beta) Calculated Property |
| Tboil | 535.16 | K | Relay (1.0) Calculated Property |
| Tc | 820.55 | K | Relay (1.0) Calculated Property |
| Tfus | 436.50 | K | Relay (1.0) Calculated Property |
| Vc | 0.464 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Purine, 6-(2,2,2-trifluoroethoxy)-.
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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