![9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one](/cid/108-248-7/9-fluoro-11-17-dihydroxy-17-2-hydroxyacetyl-10-13-dimethyl-1-2-6-7-8-11-12-14-15-16-decahydrocyclopenta-a-phenanthren-3-one.png "9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one")
- InChI
- InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3
- InChI Key
- AAXVEMMRQDVLJB-UHFFFAOYSA-N
- Formula
- C21H29FO5
- SMILES
-
CC12CCC(=O)C=C1CCC1C3CCC(O)(C(
=O)CO)C3(C)CC(O)C12F - Molecular Weight1
- 380.46
- Other Names
-
- Fludrocortisone
- 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).
- 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 | 0.8589 | Relay (1.0) Calculated Property | |
| ΔfG° | -573.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1009.38 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 27.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 155.85 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.68 | eV | Relay (1.0) Calculated Property |
| log10WS | [-3.43; -1.79] |
|
|
| log10WS | -1.79 | Aq. Solubility Prediction | |
| log10WS | -3.43 | Estimated Solubility | |
| log10WS | -3.43 | Rytting (2005) | |
| logPoct/wat | 1.874 | Crippen Calculated Property | |
| McVol | 281.530 | ml/mol | McGowan Calculated Property |
| Pc | 2147.32 | kPa | Joback Calculated Property |
| Tboil | 682.08 | K | Relay (1.0) Calculated Property |
| Tc | 1033.87 | K | Relay (1.0) Calculated Property |
| Tfus | 511.56 | K | Relay (1.0) Calculated Property |
| Vc | 1.001 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1218.43; 1634.37] | J/mol×K | [1116.78; 1367.43] |
|
| Cp,gas | 1218.43 | J/mol×K | 1116.78 | Joback Calculated Property |
| Cp,gas | 1271.03 | J/mol×K | 1158.55 | Joback Calculated Property |
| Cp,gas | 1329.45 | J/mol×K | 1200.33 | Joback Calculated Property |
| Cp,gas | 1394.35 | J/mol×K | 1242.10 | Joback Calculated Property |
| Cp,gas | 1466.36 | J/mol×K | 1283.88 | Joback Calculated Property |
| Cp,gas | 1546.15 | J/mol×K | 1325.65 | Joback Calculated Property |
| Cp,gas | 1634.37 | J/mol×K | 1367.43 | Joback Calculated Property |
Similar Compounds
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- Aqueous and cosolvent solubility data for drug-like organic compounds
- McGowan Method
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