- InChI
- InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,9-10,19-20,23-27H,8,11-18H2,1-6H3/b9-7-/t20-,23-,24?,25?,26?,27?,28-,29+/m1/s1
- InChI Key
- CJUZRVVXJPNXNH-ROGDJRGZSA-N
- Formula
- C29H46O2
- SMILES
-
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(
C)C(C(C)C=CCC(C)C)CCC32)C1 - Molecular Weight1
- 426.67
- 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 | 0.5981 | Relay (1.0) Calculated Property | |
| ΔfG° | 203.44 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -634.61 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.30 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 133.42 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.16 | eV | Relay (1.0) Calculated Property |
| log10WS | -7.17 | Relay (1.0) Calculated Property | |
| logPoct/wat | 7.736 | Crippen Calculated Property | |
| McVol | 374.870 | ml/mol | McGowan Calculated Property |
| Pc | 957.91 | kPa | Joback Calculated Property |
| Inp | [3134.00; 3134.00] |
|
|
| Inp | 3134.00 | NIST | |
| Inp | 3134.00 | NIST | |
| Tboil | 677.23 | K | Relay (1.0) Calculated Property |
| Tc | 948.40 | K | Relay (1.0) Calculated Property |
| Tfus | 408.97 | K | Relay (1.0) Calculated Property |
| Vc | 1.310 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1405.99; 1621.50] | J/mol×K | [981.41; 1214.58] |
|
| Cp,gas | 1405.99 | J/mol×K | 981.41 | Joback Calculated Property |
| Cp,gas | 1438.81 | J/mol×K | 1020.27 | Joback Calculated Property |
| Cp,gas | 1472.37 | J/mol×K | 1059.13 | Joback Calculated Property |
| Cp,gas | 1507.05 | J/mol×K | 1097.99 | Joback Calculated Property |
| Cp,gas | 1543.22 | J/mol×K | 1136.85 | Joback Calculated Property |
| Cp,gas | 1581.24 | J/mol×K | 1175.72 | Joback Calculated Property |
| Cp,gas | 1621.50 | J/mol×K | 1214.58 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 22-Dehydrocholesterol (Z) acetate.
Sources
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