- InChI
- InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m0/s1
- InChI Key
- XIWMRKFKSRYSIJ-XUJZTTFYSA-N
- Formula
- C27H42O
- SMILES
-
CC(C)CCCC(C)C1CCC2C3C=CC4=CC(=
O)CCC4(C)C3CCC12C - Molecular Weight1
- 382.62
- CAS
- 566-93-8
- Other Names
-
- 4,6-Cholestadien-3-one
- 4,6-Cholestadiene-3-one
- 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 | 0.6056 | Relay (1.0) Calculated Property | |
| ΔfG° | 255.38 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -375.27 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.79 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 121.82 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.40 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.30 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.373 | Crippen Calculated Property | |
| McVol | 340.820 | ml/mol | McGowan Calculated Property |
| Pc | 1087.06 | kPa | Joback Calculated Property |
| Inp | 3161.00 | NIST | |
| Tboil | 679.63 | K | Relay (1.0) Calculated Property |
| Tc | 957.95 | K | Relay (1.0) Calculated Property |
| Tfus | 395.85 | K | Relay (1.0) Calculated Property |
| Vc | 1.203 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1245.35; 1439.67] | J/mol×K | [926.85; 1161.81] | 
|
| Cp,gas | 1245.35 | J/mol×K | 926.85 | Joback Calculated Property |
| Cp,gas | 1275.93 | J/mol×K | 966.01 | Joback Calculated Property |
| Cp,gas | 1306.77 | J/mol×K | 1005.17 | Joback Calculated Property |
| Cp,gas | 1338.22 | J/mol×K | 1044.33 | Joback Calculated Property |
| Cp,gas | 1370.61 | J/mol×K | 1083.49 | Joback Calculated Property |
| Cp,gas | 1404.31 | J/mol×K | 1122.65 | Joback Calculated Property |
| Cp,gas | 1439.67 | J/mol×K | 1161.81 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Cholesta-4,6-dien-3-one.
Sources
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