- InChI
- InChI=1S/C20H27F3O3/c1-19-7-6-15-14-5-3-13(26-18(25)20(21,22)23)8-11(14)2-4-16(15)17(19)9-12(24)10-19/h11,13-17H,2-10H2,1H3/t11?,13-,14?,15?,16?,17?,19+/m1/s1
- InChI Key
- GNIHRIPHOVZFAN-LCGHUAIBSA-N
- Formula
- C20H27F3O3
- SMILES
-
CC12CCC3C4CCC(OC(=O)C(F)(F)F)C
C4CCC3C1CC(=O)C2 - Molecular Weight1
- 372.42
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- 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 |
|---|---|---|---|
| ΔfG° | -666.70 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1221.09 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 30.63 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 68.20 | kJ/mol | Joback Calculated Property |
| log10WS | -5.24 | Crippen Calculated Property | |
| logPoct/wat | 4.682 | Crippen Calculated Property | |
| McVol | 263.540 | ml/mol | McGowan Calculated Property |
| Pc | 1499.99 | kPa | Joback Calculated Property |
| Inp | [2303.00; 2369.00] |
|
|
| Inp | 2303.00 | NIST | |
| Inp | 2369.00 | NIST | |
| Tboil | 830.23 | K | Joback Calculated Property |
| Tc | 1057.36 | K | Joback Calculated Property |
| Tfus | 525.07 | K | Joback Calculated Property |
| Vc | 1.012 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [940.84; 1065.12] | J/mol×K | [830.23; 1057.36] |
|
| Cp,gas | 940.84 | J/mol×K | 830.23 | Joback Calculated Property |
| Cp,gas | 963.52 | J/mol×K | 868.08 | Joback Calculated Property |
| Cp,gas | 985.15 | J/mol×K | 905.94 | Joback Calculated Property |
| Cp,gas | 1005.93 | J/mol×K | 943.79 | Joback Calculated Property |
| Cp,gas | 1026.05 | J/mol×K | 981.65 | Joback Calculated Property |
| Cp,gas | 1045.72 | J/mol×K | 1019.50 | Joback Calculated Property |
| Cp,gas | 1065.12 | J/mol×K | 1057.36 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 3«beta»-Hydroxy-5«alpha»-estran-16-one, TFA.
Sources
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