- InChI
- InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3/b9-8+/t20?,21?,24-,26?,27?,28?,29?,30?/m1/s1
- InChI Key
- NGEVNHYPVVOXPB-FFVIOIHDSA-N
- Formula
- C30H46O2
- SMILES
-
CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2
(C)C3CCC2C(C)C=CC(C)C(C)C)C1 - Molecular Weight1
- 438.69
- CAS
- 2418-45-3
- Other Names
-
- Ergosterol, acetate
- Ergosta-5,7,22-trien-3«beta»-yl acetate
- Ergosteryl acetate
- Ergosteryl 3«beta»-acetate
- Ergosterin acetate
- Ergosta-5,7,22-trien-3«beta»-ol, acetate
- (3«beta»,22E)-Ergosta-5,7,22-trien-3-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 | 0.5957 | Relay (1.0) Calculated Property | |
| ΔfG° | 237.46 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -598.57 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 39.13 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 130.16 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.83 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.02 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.902 | Crippen Calculated Property | |
| McVol | 384.660 | ml/mol | McGowan Calculated Property |
| Pc | 938.07 | kPa | Joback Calculated Property |
| Inp | 3269.00 | NIST | |
| Tboil | 677.99 | K | Relay (1.0) Calculated Property |
| Tc | 955.08 | K | Relay (1.0) Calculated Property |
| Tfus | 409.14 | K | Relay (1.0) Calculated Property |
| Vc | 1.338 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1443.50; 1673.90] | J/mol×K | [1012.66; 1250.02] | 
|
| Cp,gas | 1443.50 | J/mol×K | 1012.66 | Joback Calculated Property |
| Cp,gas | 1477.64 | J/mol×K | 1052.22 | Joback Calculated Property |
| Cp,gas | 1512.96 | J/mol×K | 1091.78 | Joback Calculated Property |
| Cp,gas | 1549.84 | J/mol×K | 1131.34 | Joback Calculated Property |
| Cp,gas | 1588.69 | J/mol×K | 1170.90 | Joback Calculated Property |
| Cp,gas | 1629.91 | J/mol×K | 1210.46 | Joback Calculated Property |
| Cp,gas | 1673.90 | J/mol×K | 1250.02 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Ergosta-5,7,22-trien-3-ol, acetate, (3«beta»,22E)-.
Sources
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