- InChI
- InChI=1S/C27H42O4/c1-17(6-11-25(29)30-5)22-9-10-23-21-8-7-19-16-20(31-18(2)28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17,19-20,22-24H,6-7,9-16H2,1-5H3/t17-,19?,20-,22?,23?,24?,26+,27-/m0/s1
- InChI Key
- XLXMWIYYGVGNBF-FTMZEHMMSA-N
- Formula
- C27H42O4
- SMILES
-
COC(=O)CCC(C)C1CCC2C3=CCC4CC(O
C(C)=O)CCC4(C)C3CCC21C - Molecular Weight1
- 430.62
- 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° | -125.10 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -819.32 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 41.23 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.86 | kJ/mol | Joback Calculated Property |
| log10WS | -6.70 | Crippen Calculated Property | |
| logPoct/wat | 6.086 | Crippen Calculated Property | |
| McVol | 358.430 | ml/mol | McGowan Calculated Property |
| Pc | 1072.87 | kPa | Joback Calculated Property |
| Inp | 3177.00 | NIST | |
| Tboil | 1008.22 | K | Joback Calculated Property |
| Tc | 1243.20 | K | Joback Calculated Property |
| Tfus | 625.89 | K | Joback Calculated Property |
| Vc | 1.357 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1362.45; 1566.09] | J/mol×K | [1008.22; 1243.20] | 
|
| Cp,gas | 1362.45 | J/mol×K | 1008.22 | Joback Calculated Property |
| Cp,gas | 1393.49 | J/mol×K | 1047.38 | Joback Calculated Property |
| Cp,gas | 1425.24 | J/mol×K | 1086.55 | Joback Calculated Property |
| Cp,gas | 1458.04 | J/mol×K | 1125.71 | Joback Calculated Property |
| Cp,gas | 1492.23 | J/mol×K | 1164.88 | Joback Calculated Property |
| Cp,gas | 1528.14 | J/mol×K | 1204.04 | Joback Calculated Property |
| Cp,gas | 1566.09 | J/mol×K | 1243.20 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to «DELTA»7-Lithocholic acid, acetate-methyl ester.
Sources
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