- InChI
- InChI=1S/C21H32O5S/c1-20-10-9-18-16(17(20)6-7-19(20)22)5-4-14-12-15(25-2)8-11-21(14,18)13-26-27(3,23)24/h4,15-18H,5-13H2,1-3H3
- InChI Key
- YECDAUWXRFWPSS-UHFFFAOYSA-N
- Formula
- C21H32O5S
- SMILES
-
COC1CCC2(COS(C)(=O)=O)C(=CCC3C
4CCC(=O)C4(C)CCC32)C1 - Molecular Weight1
- 396.54
- CAS
- 6494-00-4
- 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 | 0.6483 | Relay (... Calculated Property | |
| ΔfG° | -498.76 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -855.96 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 35.83 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 130.77 | kJ/mol | Relay (... Calculated Property |
| IE | 8.44 | eV | Relay (... Calculated Property |
| log10WS | -4.33 | Relay (... Calculated Property | |
| logPoct/wat | 3.490 | Crippen Calculated Property | |
| McVol | 300.410 | ml/mol | McGowan Calculated Property |
| Pc | 1753.60 | kPa | Joback Calculated Property |
| Tboil | 710.25 | K | Relay (... Calculated Property |
| Tc | 993.01 | K | Relay (... Calculated Property |
| Tfus | 410.73 | K | Relay (... Calculated Property |
| Vc | 1.069 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1054.08; 1206.84] | J/mol×K | [883.91; 1116.76] | 
|
| Cp,gas | 1054.08 | J/mol×K | 883.91 | Joback Calculated Property |
| Cp,gas | 1079.59 | J/mol×K | 922.72 | Joback Calculated Property |
| Cp,gas | 1104.75 | J/mol×K | 961.53 | Joback Calculated Property |
| Cp,gas | 1129.80 | J/mol×K | 1000.34 | Joback Calculated Property |
| Cp,gas | 1155.00 | J/mol×K | 1039.14 | Joback Calculated Property |
| Cp,gas | 1180.59 | J/mol×K | 1077.95 | Joback Calculated Property |
| Cp,gas | 1206.84 | J/mol×K | 1116.76 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Androsten-17-one, 19-hydroxy-3b-methoxy-, methanesulfonate.
Sources
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