- InChI
- InChI=1S/C17H23F3N4O4/c1-3-8-23-11-21-13-12(23)14(25)24(16(27)22(13)2)9-6-4-5-7-10-28-15(26)17(18,19)20/h11H,3-10H2,1-2H3
- InChI Key
- WPJYXKGVJKQNTC-UHFFFAOYSA-N
- Formula
- C17H23F3N4O4
- SMILES
-
CCCn1cnc2c1c(=O)n(CCCCCCOC(=O)
C(F)(F)F)c(=O)n2C - Molecular Weight1
- 404.38
- 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 | 1.0357 | Relay (... Calculated Property | |
| ΔfG° | -578.92 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -1239.34 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 109.35 | kJ/mol | Relay (... Calculated Property |
| IE | 8.55 | eV | Relay (... Calculated Property |
| log10WS | -3.72 | Relay (... Calculated Property | |
| logPoct/wat | 1.973 | Crippen Calculated Property | |
| McVol | 275.880 | ml/mol | McGowan Calculated Property |
| Pc | 1147.33 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | [2445.00; 2445.00] |
|
|
| Inp | 2445.00 | NIST | |
| Inp | 2445.00 | NIST | |
| Tboil | 673.83 | K | Relay (... Calculated Property |
| Tc | 905.76 | K | Relay (... Calculated Property |
| Tfus | 386.90 | K | Relay (... Calculated Property |
| Vc | 1.057 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to 1-(6'-hydroxyhexyl)-3-methyl-7-propylxanthine, O-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
- McGowan Method
- NIST Webbook
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