- InChI
- InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/m0/s1
- InChI Key
- PBWOIPCULUXTNY-QDLONQHOSA-N
- Formula
- C31H52O2
- SMILES
-
CCC(CCC(C)C1CCC2C3CC=C4CC(OC(C
)=O)CCC4(C)C3CCC12C)C(C)C - Molecular Weight1
- 456.74
- CAS
- 915-05-9
- Other Names
-
- Stigmast-5-en-3-ol, acetate, (3«beta»)-
- «beta»-Sitosterol 3-acetate
- «beta»-Sitosteryl acetate
- Acetyl-«beta»-sitosterol
- Sitosteryl acetate
- Stigmast-5-en-3«beta»-ol, acetate
- Stigmast-5-en-3«beta»-yl acetate
- Stigmast-5-en-3-ol, acetate
- Sitosterol,«beta», acetate
- 3«beta»-Acetoxystigmast-5-ene
- Sitosterol acetate
- beta-Sitosteryl acetate
- NSC 11922
- 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 | 0.6929 | Relay (1.0) Calculated Property | |
| ΔfG° | 137.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -725.54 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.75 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 140.08 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.42 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.79 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.596 | Crippen Calculated Property | |
| McVol | 407.350 | ml/mol | McGowan Calculated Property |
| Pc | 831.94 | kPa | Joback Calculated Property |
| Inp | [3357.00; 3357.00] |
|
|
| Inp | 3357.00 | NIST | |
| Inp | 3357.00 | NIST | |
| Tboil | 694.34 | K | Relay (1.0) Calculated Property |
| Tc | 972.76 | K | Relay (1.0) Calculated Property |
| Tfus | 391.82 | K | Relay (1.0) Calculated Property |
| Vc | 1.441 | m3/kmol | Relay (1.0) 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 |
Similar Compounds
Find more compounds similar to «beta»-Sitosterol acetate.
Sources
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