- InChI
- InChI=1S/C22H21F7O3/c1-19-9-8-14-13-5-3-12(32-18(31)20(23,24)21(25,26)22(27,28)29)10-11(13)2-4-15(14)16(19)6-7-17(19)30/h3,5,10,14-16H,2,4,6-9H2,1H3
- InChI Key
- VPKYJRGMBQKKDH-UHFFFAOYSA-N
- Formula
- C22H21F7O3
- SMILES
-
CC12CCC3c4ccc(OC(=O)C(F)(F)C(F
)(F)C(F)(F)F)cc4CCC3C1CCC2=O - Molecular Weight1
- 466.39
- CAS
- 2192-60-1
- Other Names
-
- 17-Oxoestra-1,3,5(10)-trien-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
- 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° | -1339.30 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1864.36 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 32.59 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 70.58 | kJ/mol | Joback Calculated Property |
| log10WS | -7.07 | Crippen Calculated Property | |
| logPoct/wat | 5.850 | Crippen Calculated Property | |
| McVol | 285.900 | ml/mol | McGowan Calculated Property |
| Pc | 1318.48 | kPa | Joback Calculated Property |
| Inp | [2495.20; 2495.20] |
|
|
| Inp | 2495.20 | NIST | |
| Inp | 2495.20 | NIST | |
| Tboil | 893.04 | K | Joback Calculated Property |
| Tc | 1112.65 | K | Joback Calculated Property |
| Tfus | 607.37 | K | Joback Calculated Property |
| Vc | 1.135 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [994.49; 1104.09] | J/mol×K | [893.04; 1112.65] |
|
| Cp,gas | 994.49 | J/mol×K | 893.04 | Joback Calculated Property |
| Cp,gas | 1012.67 | J/mol×K | 929.64 | Joback Calculated Property |
| Cp,gas | 1030.57 | J/mol×K | 966.24 | Joback Calculated Property |
| Cp,gas | 1048.42 | J/mol×K | 1002.85 | Joback Calculated Property |
| Cp,gas | 1066.47 | J/mol×K | 1039.45 | Joback Calculated Property |
| Cp,gas | 1084.94 | J/mol×K | 1076.05 | Joback Calculated Property |
| Cp,gas | 1104.09 | J/mol×K | 1112.65 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Estrone, heptafluorobutyrate.
Sources
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