- InChI
- InChI=1S/C29H32F14O4/c1-13(46-20(44)24(30,31)26(34,35)28(38,39)40)17-6-7-18-16-5-4-14-12-15(8-10-22(14,2)19(16)9-11-23(17,18)3)47-21(45)25(32,33)27(36,37)29(41,42)43/h4,13,15-19H,5-12H2,1-3H3/t13-,15-,16?,17+,18?,19?,22-,23+/m1/s1
- InChI Key
- XNCNNHDGAQVERN-JHLVREFVSA-N
- Formula
- C29H32F14O4
- SMILES
-
CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)
F)C1CCC2C3CC=C4CC(OC(=O)C(F)(F )C(F)(F)C(F)(F)F)CCC4(C)C3CCC1 2C - Molecular Weight1
- 710.54
- 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 | 0.7938 | Relay (... Calculated Property | |
| ΔfG° | -2818.56 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -3755.49 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 45.04 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 133.58 | kJ/mol | Relay (... Calculated Property |
| IE | 9.26 | eV | Relay (... Calculated Property |
| log10WS | -9.59 | Relay (... Calculated Property | |
| logPoct/wat | 9.075 | Crippen Calculated Property | |
| McVol | 411.390 | ml/mol | McGowan Calculated Property |
| Pc | 706.96 | kPa | Joback Calculated Property |
| Inp | [2593.00; 2599.00] |
|
|
| Inp | 2593.00 | NIST | |
| Inp | 2599.00 | NIST | |
| Tboil | 681.99 | K | Relay (... Calculated Property |
| Tc | 879.41 | K | Relay (... Calculated Property |
| Tfus | 408.26 | K | Relay (... Calculated Property |
| Vc | 1.561 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1585.64; 1810.07] | J/mol×K | [1024.38; 1258.51] |
|
| Cp,gas | 1585.64 | J/mol×K | 1024.38 | Joback Calculated Property |
| Cp,gas | 1616.66 | J/mol×K | 1063.40 | Joback Calculated Property |
| Cp,gas | 1649.54 | J/mol×K | 1102.42 | Joback Calculated Property |
| Cp,gas | 1684.80 | J/mol×K | 1141.44 | Joback Calculated Property |
| Cp,gas | 1722.97 | J/mol×K | 1180.46 | Joback Calculated Property |
| Cp,gas | 1764.55 | J/mol×K | 1219.48 | Joback Calculated Property |
| Cp,gas | 1810.07 | J/mol×K | 1258.51 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Pregnen-3-«beta»,20-«beta»-diol, HFB.
Sources
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