- InChI
- InChI=1S/C18H22F6N2O6/c1-2-3-9-31-14(28)11-5-4-8-25(11)13(27)10-6-7-12(32-16(30)18(22,23)24)26(10)15(29)17(19,20)21/h10-12H,2-9H2,1H3
- InChI Key
- ITDKFROWSJMGEZ-UHFFFAOYSA-N
- Formula
- C18H22F6N2O6
- SMILES
-
CCCCOC(=O)C1CCCN1C(=O)C1CCC(OC
(=O)C(F)(F)F)N1C(=O)C(F)(F)F - Molecular Weight1
- 476.37
- 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 | 0.8292 | Relay (... Calculated Property | |
| ΔfG° | -1468.30 | kJ/mol | Relay (... Calculated Property ⚠️ |
| ΔfH°gas | -2341.63 | kJ/mol | Relay (... Calculated Property |
| ΔvapH° | 97.17 | kJ/mol | Relay (... Calculated Property |
| IE | 9.49 | eV | Relay (... Calculated Property |
| log10WS | -3.69 | Relay (... Calculated Property | |
| logPoct/wat | 2.306 | Crippen Calculated Property | |
| McVol | 291.360 | ml/mol | McGowan Calculated Property |
| Pc | 737.14 | kPa | Relay (... Calculated Property ⚠️ |
| Inp | 2058.00 | NIST | |
| Tboil | 599.93 | K | Relay (... Calculated Property |
| Tc | 816.65 | K | Relay (... Calculated Property |
| Tfus | 343.49 | K | Relay (... Calculated Property |
| Vc | 1.078 | m3/kmol | Relay (... Calculated Property |
Similar Compounds
Find more compounds similar to Pro-hydroxy-Pro, 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
- McGowan Method
- NIST Webbook
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