- InChI
- InChI=1S/C31H50O2/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/h9-11,20-21,23,25-29H,8,12-19H2,1-7H3/b10-9+/t21?,23?,25-,26?,27?,28?,29?,30?,31?/m1/s1
- InChI Key
- IZEUIYYDWBKERE-RCCZRLDDSA-N
- Formula
- C31H50O2
- SMILES
-
CCC(C=CC(C)C1CCC2C3CC=C4CC(OC(
C)=O)CCC4(C)C3CCC12C)C(C)C - Molecular Weight1
- 454.73
- CAS
- 4651-48-3
- Other Names
-
- Stigmasta-5,22-dien-3«beta»-ol, acetate
- Stigmasterol acetate
- Stigmasteryl acetate
- 3«beta»-Acetoxystigmasta-5,22-diene
- stigmasta-5,22-dien-3-«beta»-yl acetate
- 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 | 0.6259 | Relay (1.0) Calculated Property | |
| ΔfG° | 217.84 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -675.44 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.96 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 137.04 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.11 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.46 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.372 | Crippen Calculated Property | |
| McVol | 403.050 | ml/mol | McGowan Calculated Property |
| Pc | 857.47 | kPa | Joback Calculated Property |
| Inp | 3307.00 | NIST | |
| Tboil | 689.91 | K | Relay (1.0) Calculated Property |
| Tc | 963.99 | K | Relay (1.0) Calculated Property |
| Tfus | 422.37 | K | Relay (1.0) Calculated Property |
| Vc | 1.401 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1549.13; 1787.79] | J/mol×K | [1026.73; 1263.18] | 
|
| Cp,gas | 1549.13 | J/mol×K | 1026.73 | Joback Calculated Property |
| Cp,gas | 1584.84 | J/mol×K | 1066.14 | Joback Calculated Property |
| Cp,gas | 1621.65 | J/mol×K | 1105.55 | Joback Calculated Property |
| Cp,gas | 1659.95 | J/mol×K | 1144.96 | Joback Calculated Property |
| Cp,gas | 1700.14 | J/mol×K | 1184.37 | Joback Calculated Property |
| Cp,gas | 1742.62 | J/mol×K | 1223.77 | Joback Calculated Property |
| Cp,gas | 1787.79 | J/mol×K | 1263.18 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Stigmasta-5,22-dien-3-ol, acetate, (3«beta»)-.
Sources
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