- InChI
- InChI=1S/C31H52O2/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/h19-22,25-26,28-29H,9-18H2,1-8H3/t20?,21-,22-,25?,26?,28?,29-,30+,31-/m1/s1
- InChI Key
- MECHFHDTOVPIKF-VOEFFRNLSA-N
- Formula
- C31H52O2
- SMILES
-
CC(=O)OC1CCC2(C)C3CCC4(C)C(=C3
CCC2C1C)CCC4C(C)CCC(C)C(C)C - Molecular Weight1
- 456.74
- 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 | 0.6823 | Relay (1.0) Calculated Property | |
| ΔfG° | 127.99 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -728.03 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 41.36 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 131.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.95 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.34 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.596 | Crippen Calculated Property | |
| McVol | 407.350 | ml/mol | McGowan Calculated Property |
| Pc | 824.79 | kPa | Joback Calculated Property |
| Inp | 3328.00 | NIST | |
| Tboil | 697.17 | K | Relay (1.0) Calculated Property |
| Tc | 976.97 | K | Relay (1.0) Calculated Property |
| Tfus | 383.15 | K | Relay (1.0) Calculated Property |
| Vc | 1.445 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1577.50; 1809.32] | J/mol×K | [1027.55; 1261.86] | 
|
| Cp,gas | 1577.50 | J/mol×K | 1027.55 | Joback Calculated Property |
| Cp,gas | 1612.85 | J/mol×K | 1066.60 | Joback Calculated Property |
| Cp,gas | 1649.02 | J/mol×K | 1105.65 | Joback Calculated Property |
| Cp,gas | 1686.40 | J/mol×K | 1144.70 | Joback Calculated Property |
| Cp,gas | 1725.34 | J/mol×K | 1183.75 | Joback Calculated Property |
| Cp,gas | 1766.19 | J/mol×K | 1222.81 | Joback Calculated Property |
| Cp,gas | 1809.32 | J/mol×K | 1261.86 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4A-Methyl-8(14)-ergostenol acetate.
Sources
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