- InChI
- InChI=1S/C21H21F5O3/c1-19-9-8-14-13-5-3-12(29-18(28)20(22,23)21(24,25)26)10-11(13)2-4-15(14)16(19)6-7-17(19)27/h3,5,10,14-16H,2,4,6-9H2,1H3
- InChI Key
- VUGNDDMASKYDDH-UHFFFAOYSA-N
- Formula
- C21H21F5O3
- SMILES
-
CC12CCC3c4ccc(OC(=O)C(F)(F)C(F
)(F)F)cc4CCC3C1CCC2=O - Molecular Weight1
- 416.38
- 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° | -960.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1442.75 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.26 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 71.29 | kJ/mol | Joback Calculated Property |
| log10WS | -6.34 | Crippen Calculated Property | |
| logPoct/wat | 5.215 | Crippen Calculated Property | |
| McVol | 268.270 | ml/mol | McGowan Calculated Property |
| Pc | 1494.19 | kPa | Joback Calculated Property |
| Inp | 2458.50 | NIST | |
| Tboil | 874.85 | K | Joback Calculated Property |
| Tc | 1100.58 | K | Joback Calculated Property |
| Tfus | 592.50 | K | Joback Calculated Property |
| Vc | 1.054 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [919.28; 1028.98] | J/mol×K | [874.85; 1100.58] | 
|
| Cp,gas | 919.28 | J/mol×K | 874.85 | Joback Calculated Property |
| Cp,gas | 937.86 | J/mol×K | 912.47 | Joback Calculated Property |
| Cp,gas | 956.01 | J/mol×K | 950.09 | Joback Calculated Property |
| Cp,gas | 973.97 | J/mol×K | 987.71 | Joback Calculated Property |
| Cp,gas | 991.96 | J/mol×K | 1025.33 | Joback Calculated Property |
| Cp,gas | 1010.22 | J/mol×K | 1062.95 | Joback Calculated Property |
| Cp,gas | 1028.98 | J/mol×K | 1100.58 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Estrone, pentafluoropropionate.
Sources
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