- InChI
- InChI=1S/C45H80O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h26,35-36,38-42H,7-25,27-34H2,1-6H3/t36-,38+,39+,40-,41+,42+,44+,45-/m0/s1
- InChI Key
- XHRPOTDGOASDJS-LAQZWXCKSA-N
- Formula
- C45H80O2
- SMILES
-
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(
C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C )C)CCC32)C1 - Molecular Weight1
- 653.12
- CAS
- 35602-69-8
- Other Names
-
- 5-Cholesten-3«beta»-ol stearate
- Cholesterol stearate
- Cholest-5-en-3-ol (3«beta»)-, octadecanoate
- Cholesteryl octadecanoate
- Cholestryl stearate
- 3«beta»-Octadecanoyloxycholest-5-ene
- cholest-5-en-3-«beta»-yl stearate
- 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 | 1.2687 | Relay (1.0) Calculated Property | |
| ΔfG° | 257.94 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1022.18 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 81.54 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 190.23 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.00 | eV | Relay (1.0) Calculated Property |
| log10WS | -11.98 | Relay (1.0) Calculated Property | |
| logPoct/wat | 14.201 | Crippen Calculated Property | |
| McVol | 604.610 | ml/mol | McGowan Calculated Property |
| Pc | 430.61 | kPa | Joback Calculated Property |
| Tboil | 792.77 | K | Relay (1.0) Calculated Property |
| Tc | 1067.62 | K | Relay (1.0) Calculated Property |
| Tfus | 368.78 | K | Relay (1.0) Calculated Property |
| Vc | 2.202 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [2717.33; 3580.85] | J/mol×K | [1343.33; 1748.90] | 
|
| Cp,gas | 2717.33 | J/mol×K | 1343.33 | Joback Calculated Property |
| Cp,gas | 2824.12 | J/mol×K | 1410.93 | Joback Calculated Property |
| Cp,gas | 2942.80 | J/mol×K | 1478.52 | Joback Calculated Property |
| Cp,gas | 3075.60 | J/mol×K | 1546.12 | Joback Calculated Property |
| Cp,gas | 3224.72 | J/mol×K | 1613.71 | Joback Calculated Property |
| Cp,gas | 3392.40 | J/mol×K | 1681.31 | Joback Calculated Property |
| Cp,gas | 3580.85 | J/mol×K | 1748.90 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Cholesteryl stearate.
Sources
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