- InChI
- InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21+,24+,25-,26+,27+,28+,29-/m0/s1
- InChI Key
- MKGZDUKUQPPHFM-OZCVYSMVSA-N
- Formula
- C29H46O
- SMILES
-
CCC(C=CC(C)C1CCC2C3CCC4=CC(=O)
CCC4(C)C3CCC12C)C(C)C - Molecular Weight1
- 410.67
- CAS
- 20817-72-5
- Other Names
-
- (22E)-Stigmasta-4,22-dien-3-one
- Stigmasta-4,22-dien-3-one
- 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 | 0.5748 | Relay (1.0) Calculated Property | |
| ΔfG° | 320.04 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -432.51 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 32.43 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 125.15 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.56 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.43 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.009 | Crippen Calculated Property | |
| McVol | 369.000 | ml/mol | McGowan Calculated Property |
| Pc | 975.95 | kPa | Joback Calculated Property |
| Inp | [3399.00; 3399.00] |
|
|
| Inp | 3399.00 | NIST | |
| Inp | 3399.00 | NIST | |
| Tboil | 695.85 | K | Relay (1.0) Calculated Property |
| Tc | 974.87 | K | Relay (1.0) Calculated Property |
| Tfus | 413.00 | K | Relay (1.0) Calculated Property |
| Vc | 1.276 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1387.87; 1608.74] | J/mol×K | [977.17; 1216.33] |
|
| Cp,gas | 1387.87 | J/mol×K | 977.17 | Joback Calculated Property |
| Cp,gas | 1421.58 | J/mol×K | 1017.03 | Joback Calculated Property |
| Cp,gas | 1456.00 | J/mol×K | 1056.89 | Joback Calculated Property |
| Cp,gas | 1491.54 | J/mol×K | 1096.75 | Joback Calculated Property |
| Cp,gas | 1528.58 | J/mol×K | 1136.61 | Joback Calculated Property |
| Cp,gas | 1567.52 | J/mol×K | 1176.47 | Joback Calculated Property |
| Cp,gas | 1608.74 | J/mol×K | 1216.33 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4,22-Stigmastadiene-3-one.
Sources
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