- InChI
- InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-9,18-20,22-26,29H,10-17H2,1-6H3/b8-7+/t19?,20?,22-,23?,24?,25?,26?,27?,28?/m1/s1
- InChI Key
- OILXMJHPFNGGTO-JFPKDKPSSA-N
- Formula
- C28H46O
- SMILES
-
CC(C)C(C)C=CC(C)C1CCC2C3CC=C4C
C(O)CCC4(C)C3CCC12C - Molecular Weight1
- 398.66
- CAS
- 474-67-9
- Other Names
-
- Ergosta-5,22-dien-3«beta»-ol
- Brassicasterin
- Brassicasterol
- «DELTA»5,22-Ergostadien-3«beta»-ol
- «DELTA»5,22-Ergostadienol
- ergosta-5,22(E)-dien-3«beta»-ol
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | 289.68 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -395.93 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 35.49 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 91.63 | kJ/mol | Joback Calculated Property |
| log10WS | -8.03 | Crippen Calculated Property | |
| logPoct/wat | 7.411 | Crippen Calculated Property | |
| McVol | 359.210 | ml/mol | McGowan Calculated Property |
| Pc | 1053.46 | kPa | Joback Calculated Property |
| Inp | [3038.00; 3115.00] |
|
|
| Inp | 3063.00 | NIST | |
| Inp | 3085.00 | NIST | |
| Inp | 3088.00 | NIST | |
| Inp | 3047.00 | NIST | |
| Inp | 3038.00 | NIST | |
| Inp | 3078.00 | NIST | |
| Inp | 3055.00 | NIST | |
| Inp | 3088.00 | NIST | |
| Inp | 3080.00 | NIST | |
| Inp | 3063.00 | NIST | |
| Inp | 3085.00 | NIST | |
| Inp | 3088.00 | NIST | |
| Inp | 3044.00 | NIST | |
| Inp | 3115.00 | NIST | |
| Inp | 3115.00 | NIST | |
| Tboil | 973.98 | K | Joback Calculated Property |
| Tc | 1201.12 | K | Joback Calculated Property |
| Tfus | 518.58 | K | Joback Calculated Property |
| Vc | 1.351 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1359.87; 1571.31] | J/mol×K | [973.98; 1201.12] |
|
| Cp,gas | 1359.87 | J/mol×K | 973.98 | Joback Calculated Property |
| Cp,gas | 1391.77 | J/mol×K | 1011.84 | Joback Calculated Property |
| Cp,gas | 1424.52 | J/mol×K | 1049.69 | Joback Calculated Property |
| Cp,gas | 1458.49 | J/mol×K | 1087.55 | Joback Calculated Property |
| Cp,gas | 1494.04 | J/mol×K | 1125.41 | Joback Calculated Property |
| Cp,gas | 1531.52 | J/mol×K | 1163.26 | Joback Calculated Property |
| Cp,gas | 1571.31 | J/mol×K | 1201.12 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Ergosta-5,22-dien-3-ol, (3«beta»,22E)-.
Sources
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