- InChI
- InChI=1S/C21H27F3O3/c1-18-7-6-14-12(13(18)3-4-16(18)25)5-8-20(27-17(26)21(22,23)24)15-9-11(15)10-19(14,20)2/h11-15H,3-10H2,1-2H3/t11-,12?,13?,14?,15-,18+,19-,20+/m1/s1
- InChI Key
- BISGMCOZQUQHBY-NJGCBKJZSA-N
- Formula
- C21H27F3O3
- SMILES
-
CC12CCC3C(CCC4(OC(=O)C(F)(F)F)
C5CC5CC34C)C1CCC2=O - Molecular Weight1
- 384.43
- 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° | -572.21 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1119.97 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 25.06 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 67.52 | kJ/mol | Joback Calculated Property |
| log10WS | -5.31 | Crippen Calculated Property | |
| logPoct/wat | 4.682 | Crippen Calculated Property | |
| McVol | 266.770 | ml/mol | McGowan Calculated Property |
| Pc | 1558.58 | kPa | Joback Calculated Property |
| Inp | 2404.00 | NIST | |
| Tboil | 847.52 | K | Joback Calculated Property |
| Tc | 1079.23 | K | Joback Calculated Property |
| Tfus | 612.64 | K | Joback Calculated Property |
| Vc | 1.046 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [965.96; 1146.12] | J/mol×K | [847.52; 1079.23] | 
|
| Cp,gas | 965.96 | J/mol×K | 847.52 | Joback Calculated Property |
| Cp,gas | 992.09 | J/mol×K | 886.14 | Joback Calculated Property |
| Cp,gas | 1019.13 | J/mol×K | 924.76 | Joback Calculated Property |
| Cp,gas | 1047.57 | J/mol×K | 963.38 | Joback Calculated Property |
| Cp,gas | 1077.90 | J/mol×K | 1001.99 | Joback Calculated Property |
| Cp,gas | 1110.59 | J/mol×K | 1040.61 | Joback Calculated Property |
| Cp,gas | 1146.12 | J/mol×K | 1079.23 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 6«beta»-Hydroxy-3«alpha», 5«alpha»-cycloandrostan-17-one, TFA.
Sources
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