- InChI
- InChI=1S/C31H54O2/c1-20(2)10-9-11-21(3)24-13-14-25-23-12-15-27-29(5,6)28(33-22(4)32)17-19-31(27,8)26(23)16-18-30(24,25)7/h20-21,23-28H,9-19H2,1-8H3/t21-,23?,24?,25?,26?,27?,28-,30+,31+/m1/s1
- InChI Key
- NRAWTYCKLCALTN-MGWJKQGHSA-N
- Formula
- C31H54O2
- SMILES
-
CC(=O)OC1CCC2(C)C3CCC4(C)C(C(C
)CCCC(C)C)CCC4C3CCC2C1(C)C - Molecular Weight1
- 458.76
- 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 | 0.7125 | Relay (1.0) Calculated Property | |
| ΔfG° | 98.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -798.29 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 40.29 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 134.56 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 8.90 | eV | Relay (1.0) Calculated Property |
| log10WS | -8.10 | Relay (1.0) Calculated Property | |
| logPoct/wat | 8.675 | Crippen Calculated Property | |
| McVol | 411.650 | ml/mol | McGowan Calculated Property |
| Pc | 808.45 | kPa | Joback Calculated Property |
| Inp | 3316.00 | NIST | |
| Tboil | 695.93 | K | Relay (1.0) Calculated Property |
| Tc | 977.54 | K | Relay (1.0) Calculated Property |
| Tfus | 386.07 | K | Relay (1.0) Calculated Property |
| Vc | 1.482 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1620.48; 1899.52] | J/mol×K | [1009.77; 1241.64] | 
|
| Cp,gas | 1620.48 | J/mol×K | 1009.77 | Joback Calculated Property |
| Cp,gas | 1661.32 | J/mol×K | 1048.42 | Joback Calculated Property |
| Cp,gas | 1703.82 | J/mol×K | 1087.06 | Joback Calculated Property |
| Cp,gas | 1748.45 | J/mol×K | 1125.71 | Joback Calculated Property |
| Cp,gas | 1795.64 | J/mol×K | 1164.35 | Joback Calculated Property |
| Cp,gas | 1845.85 | J/mol×K | 1203.00 | Joback Calculated Property |
| Cp,gas | 1899.52 | J/mol×K | 1241.64 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 4,4-Dimethylcholestanol acetate.
Sources
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