- InChI
- InChI=1S/C25H36O3/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/h6-7,15-16,19-22H,5,8-14H2,1-4H3
- InChI Key
- OSRBYFQAFFCYCV-UHFFFAOYSA-N
- Formula
- C25H36O3
- SMILES
-
COC(=O)CCC(C)C1CCC2C3C=CC4=CC(
=O)CCC4(C)C3CCC12C - Molecular Weight1
- 384.55
- 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 | 0.6205 | Relay (1.0) Calculated Property | |
| ΔfG° | 7.06 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -607.87 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.92 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 125.76 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.09 | eV | Relay (1.0) Calculated Property |
| log10WS | -5.55 | Relay (1.0) Calculated Property | |
| logPoct/wat | 5.500 | Crippen Calculated Property | |
| McVol | 320.080 | ml/mol | McGowan Calculated Property |
| Pc | 1272.78 | kPa | Joback Calculated Property |
| Inp | 3253.00 | NIST | |
| Tboil | 675.79 | K | Relay (1.0) Calculated Property |
| Tc | 959.01 | K | Relay (1.0) Calculated Property |
| Tfus | 399.74 | K | Relay (1.0) Calculated Property |
| Vc | 1.119 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1176.05; 1363.95] | J/mol×K | [957.82; 1198.44] | 
|
| Cp,gas | 1176.05 | J/mol×K | 957.82 | Joback Calculated Property |
| Cp,gas | 1204.96 | J/mol×K | 997.92 | Joback Calculated Property |
| Cp,gas | 1234.39 | J/mol×K | 1038.03 | Joback Calculated Property |
| Cp,gas | 1264.66 | J/mol×K | 1078.13 | Joback Calculated Property |
| Cp,gas | 1296.11 | J/mol×K | 1118.23 | Joback Calculated Property |
| Cp,gas | 1329.10 | J/mol×K | 1158.34 | Joback Calculated Property |
| Cp,gas | 1363.95 | J/mol×K | 1198.44 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Methyl chol-4,6-dien-3-one-24-oate.
Sources
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