- InChI
- InChI=1S/C20H21F3O3/c1-19-9-8-14-13-5-3-12(26-18(25)20(21,22)23)10-11(13)2-4-15(14)16(19)6-7-17(19)24/h3,5,10,14-16H,2,4,6-9H2,1H3/t14?,15?,16?,19-/m1/s1
- InChI Key
- UAPVNSRFPMGHBC-ZEPBGEJQSA-N
- Formula
- C20H21F3O3
- SMILES
-
CC12CCC3c4ccc(OC(=O)C(F)(F)F)c
c4CCC3C1CCC2=O - Molecular Weight1
- 366.37
- 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° | -582.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1021.14 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 29.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.99 | kJ/mol | Joback Calculated Property |
| log10WS | -5.61 | Crippen Calculated Property | |
| logPoct/wat | 4.579 | Crippen Calculated Property | |
| McVol | 250.640 | ml/mol | McGowan Calculated Property |
| Pc | 1707.53 | kPa | Joback Calculated Property |
| Inp | 2392.00 | NIST | |
| Tboil | 856.66 | K | Joback Calculated Property |
| Tc | 1090.57 | K | Joback Calculated Property |
| Tfus | 577.63 | K | Joback Calculated Property |
| Vc | 0.974 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [844.26; 955.41] | J/mol×K | [856.66; 1090.57] | 
|
| Cp,gas | 844.26 | J/mol×K | 856.66 | Joback Calculated Property |
| Cp,gas | 863.43 | J/mol×K | 895.65 | Joback Calculated Property |
| Cp,gas | 882.05 | J/mol×K | 934.63 | Joback Calculated Property |
| Cp,gas | 900.33 | J/mol×K | 973.62 | Joback Calculated Property |
| Cp,gas | 918.51 | J/mol×K | 1012.60 | Joback Calculated Property |
| Cp,gas | 936.79 | J/mol×K | 1051.59 | Joback Calculated Property |
| Cp,gas | 955.41 | J/mol×K | 1090.57 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Estrone, TFA.
Sources
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