- InChI
- InChI=1S/C22H22F6O4/c1-20-9-8-14-13-5-3-12(31-18(29)21(23,24)25)10-11(13)2-4-15(14)16(20)6-7-17(20)32-19(30)22(26,27)28/h3,5,10,14-17H,2,4,6-9H2,1H3/t14?,15?,16?,17-,20-/m1/s1
- InChI Key
- GBPADILCVOCPSX-ZMNCYOANSA-N
- Formula
- C22H22F6O4
- SMILES
-
CC12CCC3c4ccc(OC(=O)C(F)(F)F)c
c4CCC3C1CCC2OC(=O)C(F)(F)F - Molecular Weight1
- 464.40
- 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° | -1266.37 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1786.94 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 41.27 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 77.30 | kJ/mol | Joback Calculated Property |
| log10WS | -6.80 | Crippen Calculated Property | |
| logPoct/wat | 5.484 | Crippen Calculated Property | |
| McVol | 290.000 | ml/mol | McGowan Calculated Property |
| Pc | 1322.31 | kPa | Joback Calculated Property |
| Inp | 2353.00 | NIST | |
| Tboil | 900.80 | K | Joback Calculated Property |
| Tc | 1116.03 | K | Joback Calculated Property |
| Tfus | 604.06 | K | Joback Calculated Property |
| Vc | 1.145 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1004.36; 1112.01] | J/mol×K | [900.80; 1116.03] | 
|
| Cp,gas | 1004.36 | J/mol×K | 900.80 | Joback Calculated Property |
| Cp,gas | 1022.36 | J/mol×K | 936.67 | Joback Calculated Property |
| Cp,gas | 1040.07 | J/mol×K | 972.54 | Joback Calculated Property |
| Cp,gas | 1057.67 | J/mol×K | 1008.42 | Joback Calculated Property |
| Cp,gas | 1075.39 | J/mol×K | 1044.29 | Joback Calculated Property |
| Cp,gas | 1093.44 | J/mol×K | 1080.16 | Joback Calculated Property |
| Cp,gas | 1112.01 | J/mol×K | 1116.03 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Estradiol, TFA.
Sources
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