- InChI
- InChI=1S/C31H52O2/c1-20(2)9-8-10-22(5)26-13-14-27-25-12-11-23-19-24(33-29(32)21(3)4)15-17-30(23,6)28(25)16-18-31(26,27)7/h11,20-22,24-28H,8-10,12-19H2,1-7H3/t22-,24+,25+,26-,27+,28+,30+,31-/m0/s1
- InChI Key
- PUUPGXQPWDWTPH-AHURCFASSA-N
- Formula
- C31H52O2
- SMILES
-
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC
(=O)C(C)C)CCC4(C)C3CCC12C - Molecular Weight1
- 456.74
- CAS
- 1180-43-4
- Other Names
-
- 5-Cholesten-3«beta»-ol isobutyrate
- Cholest-5-en-3-ol (3«beta»)-, 2-methylpropanoate
- 3«beta»-(2-Methylpropanoyloxy)cholest-5-ene
- cholest-5-en-3«beta»-yl isobutyrate
- Cholesteryl «alpha»-methylpropionate
- 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).
- ΔfusH : Enthalpy of fusion at a given temperature (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).
- 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° | 137.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -667.64 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 41.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 90.83 | kJ/mol | Joback Calculated Property |
| log10WS | -9.03 | Crippen Calculated Property | |
| logPoct/wat | 8.596 | Crippen Calculated Property | |
| McVol | 407.350 | ml/mol | McGowan Calculated Property |
| Pc | 831.94 | kPa | Joback Calculated Property |
| Tboil | 1022.57 | K | Joback Calculated Property |
| Tc | 1255.94 | K | Joback Calculated Property |
| Tfus | 568.81 | K | Joback Calculated Property |
| Vc | 1.544 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1576.09; 1806.62] | J/mol×K | [1022.57; 1255.94] | 
|
| Cp,gas | 1576.09 | J/mol×K | 1022.57 | Joback Calculated Property |
| Cp,gas | 1611.24 | J/mol×K | 1061.47 | Joback Calculated Property |
| Cp,gas | 1647.21 | J/mol×K | 1100.36 | Joback Calculated Property |
| Cp,gas | 1684.37 | J/mol×K | 1139.26 | Joback Calculated Property |
| Cp,gas | 1723.09 | J/mol×K | 1178.15 | Joback Calculated Property |
| Cp,gas | 1763.71 | J/mol×K | 1217.05 | Joback Calculated Property |
| Cp,gas | 1806.62 | J/mol×K | 1255.94 | Joback Calculated Property |
| ΔfusH | 25.20 | kJ/mol | 400.70 | NIST |
Similar Compounds
Find more compounds similar to Cholesteryl isobutyrate.
Sources
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