- InChI
- InChI=1S/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3/t17-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m0/s1
- InChI Key
- VTBGQCBIQJMJJZ-ZCLFFTRRSA-N
- Formula
- C31H48O8
- SMILES
-
COC(=O)CCC(C)C1CCC2C3C(OC(C)=O
)CC4CC(OC(C)=O)CCC4(C)C3CC(OC( C)=O)C12C - Molecular Weight1
- 548.71
- CAS
- 6818-44-6
- Other Names
-
- Methyl triacetylcholate
- Methyl 3,7,12-tris(acetyloxy)cholan-24-oate, (3«alpha»,5«beta»,7«alpha»,12«alpha»)-
- Cholic acid, acetate-methyl ester
- 3«alpha»,7«alpha»,12«alpha»-trihydroxy-5«beta»-cholestanoic acid, acetate-methyl ester
- 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).
- 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 | 0.9041 | Relay (... Calculated Property | |
| ΔfG° | -602.72 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1653.53 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 59.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 158.80 | kJ/mol | Relay (... Calculated Property |
| IE | 8.52 | eV | Relay (... Calculated Property |
| log10WS | -5.06 | Relay (... Calculated Property | |
| logPoct/wat | 5.249 | Crippen Calculated Property | |
| McVol | 433.970 | ml/mol | McGowan Calculated Property |
| Pc | 832.90 | kPa | Joback Calculated Property |
| Tboil | 728.52 | K | Relay (... Calculated Property |
| Tc | 1024.24 | K | Relay (... Calculated Property |
| Tfus | 385.84 | K | Relay (... Calculated Property |
| Vc | 1.549 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1827.98; 2123.59] | J/mol×K | [1234.17; 1518.97] | 
|
| Cp,gas | 1827.98 | J/mol×K | 1234.17 | Joback Calculated Property |
| Cp,gas | 1870.45 | J/mol×K | 1281.64 | Joback Calculated Property |
| Cp,gas | 1914.97 | J/mol×K | 1329.10 | Joback Calculated Property |
| Cp,gas | 1962.05 | J/mol×K | 1376.57 | Joback Calculated Property |
| Cp,gas | 2012.18 | J/mol×K | 1424.04 | Joback Calculated Property |
| Cp,gas | 2065.86 | J/mol×K | 1471.51 | Joback Calculated Property |
| Cp,gas | 2123.59 | J/mol×K | 1518.97 | Joback Calculated Property |
Similar Compounds
Sources
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