- InChI
- InChI=1S/C20H23F3O2/c1-19-9-2-3-17(19)16-6-4-12-11-13(25-18(24)20(21,22)23)5-7-14(12)15(16)8-10-19/h5,7,11,15-17H,2-4,6,8-10H2,1H3/t15-,16-,17+,19+/m0/s1
- InChI Key
- QCQBIIWTQYCSMP-IMBTUZDBSA-N
- Formula
- C20H23F3O2
- SMILES
-
CC12CCCC1C1CCc3cc(OC(=O)C(F)(F
)F)ccc3C1CC2 - Molecular Weight1
- 352.39
- ω : Acentric Factor.
- 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).
- 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 | 0.5784 | Relay (... Calculated Property | |
| ΔfG° | -459.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1002.56 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 30.41 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 98.47 | kJ/mol | Relay (... Calculated Property |
| IE | 8.73 | eV | Relay (... Calculated Property |
| log10WS | -6.00 | Relay (... Calculated Property | |
| logPoct/wat | 5.401 | Crippen Calculated Property | |
| McVol | 249.070 | ml/mol | McGowan Calculated Property |
| Pc | 1659.19 | kPa | Joback Calculated Property |
| Inp | [2146.00; 2197.00] |
|
|
| Inp | 2146.00 | NIST | |
| Inp | 2197.00 | NIST | |
| Tboil | 641.33 | K | Relay (... Calculated Property |
| Tc | 870.93 | K | Relay (... Calculated Property |
| Tfus | 385.78 | K | Relay (... Calculated Property |
| Vc | 0.901 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [808.91; 919.86] | J/mol×K | [788.84; 1013.07] |
|
| Cp,gas | 808.91 | J/mol×K | 788.84 | Joback Calculated Property |
| Cp,gas | 828.56 | J/mol×K | 826.21 | Joback Calculated Property |
| Cp,gas | 847.43 | J/mol×K | 863.58 | Joback Calculated Property |
| Cp,gas | 865.77 | J/mol×K | 900.95 | Joback Calculated Property |
| Cp,gas | 883.80 | J/mol×K | 938.33 | Joback Calculated Property |
| Cp,gas | 901.76 | J/mol×K | 975.70 | Joback Calculated Property |
| Cp,gas | 919.86 | J/mol×K | 1013.07 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1,3,5(10)-Oestratrien-3-ol, TFA.
Sources
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