- InChI
- InChI=1S/C31H50O2/c1-19(2)20(3)9-10-21(4)25-13-14-27-24-11-12-26-22(5)29(33-23(6)32)16-18-31(26,8)28(24)15-17-30(25,27)7/h11,19,21-22,25-29H,3,9-10,12-18H2,1-2,4-8H3
- InChI Key
- ATSVMNCIUVPBNE-UHFFFAOYSA-N
- Formula
- C31H50O2
- SMILES
-
C=C(CCC(C)C1CCC2C3=CCC4C(C)C(O
C(C)=O)CCC4(C)C3CCC21C)C(C)C - Molecular Weight1
- 454.73
- CAS
- 55399-28-5
- Other Names
-
- 4-Methylergosta-7,24(28)-dien-3-yl acetate, (3«beta»,4«alpha»)-
- 24-Methyl-24(25)-dehydrolophenol acetate
- Gramisterol (24-methylenelophenol) 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 | 0.6413 | Relay (1.0) Calculated Property | |
| ΔfG° | 211.64 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -653.56 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 43.76 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 131.93 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.37 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.372 | Crippen Calculated Property | |
| McVol | 403.050 | ml/mol | McGowan Calculated Property |
| Pc | 834.83 | kPa | Joback Calculated Property |
| Inp | [3364.00; 3416.00] |
|
|
| Inp | 3416.00 | NIST | |
| Inp | 3364.00 | NIST | |
| Tboil | 703.49 | K | Relay (1.0) Calculated Property |
| Tc | 976.60 | K | Relay (1.0) Calculated Property |
| Tfus | 383.09 | K | Relay (1.0) Calculated Property |
| Vc | 1.421 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1546.39; 1772.86] | J/mol×K | [1014.90; 1248.26] |
|
| Cp,gas | 1546.39 | J/mol×K | 1014.90 | Joback Calculated Property |
| Cp,gas | 1581.01 | J/mol×K | 1053.79 | Joback Calculated Property |
| Cp,gas | 1616.40 | J/mol×K | 1092.69 | Joback Calculated Property |
| Cp,gas | 1652.91 | J/mol×K | 1131.58 | Joback Calculated Property |
| Cp,gas | 1690.92 | J/mol×K | 1170.48 | Joback Calculated Property |
| Cp,gas | 1730.79 | J/mol×K | 1209.37 | Joback Calculated Property |
| Cp,gas | 1772.86 | J/mol×K | 1248.26 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Ergosta-7,24(28)-dien-3-ol, 4-methyl-, acetate, (3«beta»,4«alpha»)-.
Sources
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