- InChI
- InChI=1S/C25H38O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-20,23H,5-14H2,1-4H3/t15?,16-,18+,19?,20?,23?,24-,25+/m1/s1
- InChI Key
- UZRRNRRCPZZPNY-WHOPQXHASA-N
- Formula
- C25H38O4
- SMILES
-
COC(=O)CCC(C)C1CCC2C3C(=O)CC4C
C(=O)CCC4(C)C3CCC12C - Molecular Weight1
- 402.57
- 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 | 0.6821 | Relay (1.0) Calculated Property | |
| ΔfG° | -173.53 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -863.98 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 31.45 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 126.52 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.74 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.04 | Relay (1.0) Calculated Property | |
| logPoct/wat | 4.983 | Crippen Calculated Property | |
| McVol | 330.250 | ml/mol | McGowan Calculated Property |
| Pc | 1224.27 | kPa | Joback Calculated Property |
| Inp | 3269.00 | NIST | |
| Tboil | 684.73 | K | Relay (1.0) Calculated Property |
| Tc | 981.72 | K | Relay (1.0) Calculated Property |
| Tfus | 424.91 | K | Relay (1.0) Calculated Property |
| Vc | 1.155 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1291.03; 1488.53] | J/mol×K | [1017.67; 1264.96] | 
|
| Cp,gas | 1291.03 | J/mol×K | 1017.67 | Joback Calculated Property |
| Cp,gas | 1321.80 | J/mol×K | 1058.89 | Joback Calculated Property |
| Cp,gas | 1353.00 | J/mol×K | 1100.10 | Joback Calculated Property |
| Cp,gas | 1384.95 | J/mol×K | 1141.32 | Joback Calculated Property |
| Cp,gas | 1417.98 | J/mol×K | 1182.53 | Joback Calculated Property |
| Cp,gas | 1452.40 | J/mol×K | 1223.75 | Joback Calculated Property |
| Cp,gas | 1488.53 | J/mol×K | 1264.96 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl 5-«beta»-cholan-3,7-dione-24-oate.
Sources
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