- InChI
- InChI=1S/C25H38O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h15-16,19-22H,5-14H2,1-4H3/t16-,19+,20-,21+,22+,24+,25-/m0/s1
- InChI Key
- WDIPFMUQXPGENA-XPXBWSFBSA-N
- Formula
- C25H38O3
- SMILES
-
COC(=O)CCC(C)C1CCC2C3CCC4=CC(=
O)CCC4(C)C3CCC12C - Molecular Weight1
- 386.57
- CAS
- 1452-33-1
- Other Names
-
- 3-Oxochol-4-en-24-oic acid methyl ester
- Methyl chol-4-en-3-one-24-oate
- 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° | -22.90 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -650.60 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 31.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 82.80 | kJ/mol | Joback Calculated Property |
| log10WS | -6.17 | Crippen Calculated Property | |
| logPoct/wat | 5.724 | Crippen Calculated Property | |
| McVol | 324.380 | ml/mol | McGowan Calculated Property |
| Pc | 1240.71 | kPa | Joback Calculated Property |
| Inp | [3233.00; 3233.00] |
|
|
| Inp | 3233.00 | NIST | |
| Inp | 3233.00 | NIST | |
| Tboil | 958.66 | K | Joback Calculated Property |
| Tc | 1198.08 | K | Joback Calculated Property |
| Tfus | 603.65 | K | Joback Calculated Property |
| Vc | 1.228 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1207.16; 1397.46] | J/mol×K | [958.66; 1198.08] |
|
| Cp,gas | 1207.16 | J/mol×K | 958.66 | Joback Calculated Property |
| Cp,gas | 1236.70 | J/mol×K | 998.56 | Joback Calculated Property |
| Cp,gas | 1266.67 | J/mol×K | 1038.47 | Joback Calculated Property |
| Cp,gas | 1297.39 | J/mol×K | 1078.37 | Joback Calculated Property |
| Cp,gas | 1329.21 | J/mol×K | 1118.27 | Joback Calculated Property |
| Cp,gas | 1362.45 | J/mol×K | 1158.17 | Joback Calculated Property |
| Cp,gas | 1397.46 | J/mol×K | 1198.08 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Chol-4-en-24-oic acid, 3-oxo-, methyl ester.
Sources
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