- InChI
- InChI=1S/C12H15F6N3O4/c1-3-4-5-25-7(22)6-21(2)10(19-8(23)11(13,14)15)20-9(24)12(16,17)18/h3-6H2,1-2H3,(H,19,20,23,24)
- InChI Key
- PZWYKKVAQMROBZ-UHFFFAOYSA-N
- Formula
- C12H15F6N3O4
- SMILES
-
CCCCOC(=O)CN(C)C(=NC(=O)C(F)(F
)F)NC(=O)C(F)(F)F - Molecular Weight1
- 379.26
- 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 | 0.8007 | Relay (1.0) Calculated Property | |
| ΔfG° | -1233.03 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -1917.49 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 85.48 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.85 | eV | Relay (1.0) Calculated Property |
| log10WS | -3.92 | Relay (1.0) Calculated Property | |
| logPoct/wat | 1.385 | Crippen Calculated Property | |
| McVol | 226.780 | ml/mol | McGowan Calculated Property |
| Pc | 1575.95 | kPa | Joback Calculated Property |
| Inp | 1440.00 | NIST | |
| Tboil | 519.59 | K | Relay (1.0) Calculated Property |
| Tc | 697.52 | K | Relay (1.0) Calculated Property |
| Tfus | 375.53 | K | Relay (1.0) Calculated Property |
| Vc | 0.839 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
Find more compounds similar to Creatinine, butyl ester, TFA.
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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