- InChI
- InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-15,17-18,23H,4-12H2,1-3H3/t14-,15-,17?,18?,20?,21?/m0/s1
- InChI Key
- KOMQIFOLNCGLSW-SFRSKELPSA-N
- Formula
- C21H32O2
- SMILES
-
CC(=O)C1CCC2C3=C(CCC12C)C1(C)C
CC(O)CC1CC3 - Molecular Weight1
- 316.48
- 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).
- 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 |
|---|---|---|---|
| ω | 0.6008 | Relay (... Calculated Property | |
| ΔfG° | 27.00 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -468.99 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 27.86 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 123.72 | kJ/mol | Relay (... Calculated Property |
| IE | 7.83 | eV | Relay (... Calculated Property |
| log10WS | -3.79 | Relay (... Calculated Property | |
| logPoct/wat | 4.659 | Crippen Calculated Property | |
| McVol | 266.450 | ml/mol | McGowan Calculated Property |
| Pc | 1730.34 | kPa | Joback Calculated Property |
| Inp | [2705.00; 2705.00] |
|
|
| Inp | 2705.00 | NIST | |
| Inp | 2705.00 | NIST | |
| Tboil | 663.93 | K | Relay (... Calculated Property |
| Tc | 943.85 | K | Relay (... Calculated Property |
| Tfus | 436.58 | K | Relay (... Calculated Property |
| Vc | 0.950 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [946.41; 1103.57] | J/mol×K | [874.50; 1101.93] |
|
| Cp,gas | 946.41 | J/mol×K | 874.50 | Joback Calculated Property |
| Cp,gas | 970.83 | J/mol×K | 912.40 | Joback Calculated Property |
| Cp,gas | 995.53 | J/mol×K | 950.31 | Joback Calculated Property |
| Cp,gas | 1020.83 | J/mol×K | 988.21 | Joback Calculated Property |
| Cp,gas | 1047.06 | J/mol×K | 1026.12 | Joback Calculated Property |
| Cp,gas | 1074.53 | J/mol×K | 1064.02 | Joback Calculated Property |
| Cp,gas | 1103.57 | J/mol×K | 1101.93 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5«beta»-Pregn-8-ene-3«alpha»-ol-20-one.
Sources
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