- InChI
- InChI=1S/C12H2F14N2O4/c13-7(14,9(17,18)11(21,22)23)5(29)31-3-1-4(28-2-27-3)32-6(30)8(15,16)10(19,20)12(24,25)26/h1-2H
- InChI Key
- NWMQDVWYPHHXBH-UHFFFAOYSA-N
- Formula
- C12H2F14N2O4
- SMILES
-
O=C(Oc1cc(OC(=O)C(F)(F)C(F)(F)
C(F)(F)F)ncn1)C(F)(F)C(F)(F)C( F)(F)F - Molecular Weight1
- 504.13
- 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 | 0.7576 | Relay (1.0) Calculated Property | |
| ΔfG° | -2858.06 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -3506.70 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 82.05 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 10.94 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.36 | Relay (1.0) Calculated Property | |
| logPoct/wat | 3.953 | Crippen Calculated Property | |
| McVol | 215.800 | ml/mol | McGowan Calculated Property |
| Pc | 1549.86 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 1072.00 | NIST | |
| Tboil | 483.87 | K | Relay (1.0) Calculated Property |
| Tc | 689.29 | K | Relay (1.0) Calculated Property |
| Tfus | 330.58 | K | Relay (1.0) Calculated Property |
| Vc | 0.857 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to 4,6-Dihydroxypyrimidine, bis(heptafluorobutyrate).
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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