- InChI
- InChI=1S/C30H48O6/c1-18(8-7-9-27(33)34-6)23-10-11-24-28-25(13-15-30(23,24)5)29(4)14-12-22(35-19(2)31)16-21(29)17-26(28)36-20(3)32/h18,21-26,28H,7-17H2,1-6H3/t18-,21?,22-,23?,24?,25?,26+,28?,29+,30-/m0/s1
- InChI Key
- FZQNQAANPWUHFK-GUMFYILMSA-N
- Formula
- C30H48O6
- SMILES
-
COC(=O)CCCC(C)C1CCC2C3C(OC(C)=
O)CC4CC(OC(C)=O)CCC4(C)C3CCC12 C - Molecular Weight1
- 504.70
- 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 | 0.8493 | Relay (... Calculated Property | |
| ΔfG° | -369.51 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1343.00 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 53.09 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 153.24 | kJ/mol | Relay (... Calculated Property |
| IE | 8.61 | eV | Relay (... Calculated Property |
| log10WS | -5.67 | Relay (... Calculated Property | |
| logPoct/wat | 6.098 | Crippen Calculated Property | |
| McVol | 412.440 | ml/mol | McGowan Calculated Property |
| Pc | 874.28 | kPa | Joback Calculated Property |
| Inp | 3503.00 | NIST | |
| Tboil | 719.98 | K | Relay (... Calculated Property |
| Tc | 1006.57 | K | Relay (... Calculated Property |
| Tfus | 394.82 | K | Relay (... Calculated Property |
| Vc | 1.479 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1684.41; 1938.77] | J/mol×K | [1139.67; 1395.58] | 
|
| Cp,gas | 1684.41 | J/mol×K | 1139.67 | Joback Calculated Property |
| Cp,gas | 1722.03 | J/mol×K | 1182.32 | Joback Calculated Property |
| Cp,gas | 1761.03 | J/mol×K | 1224.97 | Joback Calculated Property |
| Cp,gas | 1801.80 | J/mol×K | 1267.63 | Joback Calculated Property |
| Cp,gas | 1844.75 | J/mol×K | 1310.28 | Joback Calculated Property |
| Cp,gas | 1890.27 | J/mol×K | 1352.93 | Joback Calculated Property |
| Cp,gas | 1938.77 | J/mol×K | 1395.58 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Homooursodeoxycholic acid, acetate-methyl ester.
Sources
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