- InChI
- InChI=1S/C37H64O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)40-30-23-25-36(3)29(27-30)19-20-31-33-22-21-32(28(2)38)37(33,4)26-24-34(31)36/h29-34H,5-27H2,1-4H3/t29-,30+,31?,32+,33?,34?,36-,37+/m1/s1
- InChI Key
- KMUSMBQUDXLHDP-JKXKYAFFSA-N
- Formula
- C37H64O3
- SMILES
-
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)
C(CCC3C2CCC2(C)C(C(C)=O)CCC32) C1 - Molecular Weight1
- 556.90
- 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 | 1.1098 | Relay (1.0) Calculated Property | |
| ΔfG° | 38.50 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -1036.97 | kJ/mol | Relay (1.0) Calculated Property |
| ΔfusH° | 69.70 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 162.19 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 9.10 | eV | Relay (1.0) Calculated Property |
| log10WS | -9.25 | Relay (1.0) Calculated Property | |
| logPoct/wat | 10.627 | Crippen Calculated Property | |
| McVol | 497.760 | ml/mol | McGowan Calculated Property |
| Pc | 607.26 | kPa | Joback Calculated Property |
| Inp | 4355.00 | NIST | |
| Tboil | 764.28 | K | Relay (1.0) Calculated Property |
| Tc | 1053.38 | K | Relay (1.0) Calculated Property |
| Tfus | 389.23 | K | Relay (1.0) Calculated Property |
| Vc | 1.818 | m3/kmol | Relay (1.0) Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [2112.46; 2519.29] | J/mol×K | [1206.23; 1496.16] | 
|
| Cp,gas | 2112.46 | J/mol×K | 1206.23 | Joback Calculated Property |
| Cp,gas | 2168.95 | J/mol×K | 1254.55 | Joback Calculated Property |
| Cp,gas | 2228.99 | J/mol×K | 1302.87 | Joback Calculated Property |
| Cp,gas | 2293.31 | J/mol×K | 1351.19 | Joback Calculated Property |
| Cp,gas | 2362.64 | J/mol×K | 1399.52 | Joback Calculated Property |
| Cp,gas | 2437.72 | J/mol×K | 1447.84 | Joback Calculated Property |
| Cp,gas | 2519.29 | J/mol×K | 1496.16 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5A-Pregnanolone palmitate.
Sources
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