- InChI
- InChI=1S/C27H28F14O4/c1-20-9-7-13(44-18(42)22(28,29)24(32,33)26(36,37)38)11-12(20)3-4-14-15-5-6-17(21(15,2)10-8-16(14)20)45-19(43)23(30,31)25(34,35)27(39,40)41/h3,13-17H,4-11H2,1-2H3/t13-,14?,15?,16?,17+,20+,21+/m0/s1
- InChI Key
- LOQSLZRGIFRAMO-SYJHMIIESA-N
- Formula
- C27H28F14O4
- SMILES
-
CC12CCC(OC(=O)C(F)(F)C(F)(F)C(
F)(F)F)CC1=CCC1C2CCC2(C)C(OC(= O)C(F)(F)C(F)(F)C(F)(F)F)CCC12 - Molecular Weight1
- 682.49
- 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 | 0.7725 | Relay (... Calculated Property | |
| ΔfG° | -2832.96 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -3721.43 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 43.39 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 127.12 | kJ/mol | Relay (... Calculated Property |
| IE | 9.40 | eV | Relay (... Calculated Property |
| log10WS | -9.40 | Relay (... Calculated Property | |
| logPoct/wat | 8.439 | Crippen Calculated Property | |
| McVol | 383.210 | ml/mol | McGowan Calculated Property |
| Pc | 781.56 | kPa | Joback Calculated Property |
| Inp | [2347.00; 2352.00] |
|
|
| Inp | 2347.00 | NIST | |
| Inp | 2352.00 | NIST | |
| Tboil | 663.51 | K | Relay (... Calculated Property |
| Tc | 869.22 | K | Relay (... Calculated Property |
| Tfus | 390.53 | K | Relay (... Calculated Property |
| Vc | 1.471 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [1448.45; 1632.13] | J/mol×K | [979.06; 1199.41] |
|
| Cp,gas | 1448.45 | J/mol×K | 979.06 | Joback Calculated Property |
| Cp,gas | 1474.64 | J/mol×K | 1015.78 | Joback Calculated Property |
| Cp,gas | 1502.03 | J/mol×K | 1052.51 | Joback Calculated Property |
| Cp,gas | 1531.05 | J/mol×K | 1089.23 | Joback Calculated Property |
| Cp,gas | 1562.13 | J/mol×K | 1125.96 | Joback Calculated Property |
| Cp,gas | 1595.68 | J/mol×K | 1162.68 | Joback Calculated Property |
| Cp,gas | 1632.13 | J/mol×K | 1199.41 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 5-Androsten-3-«alpha»,17-«beta»-diol, HFB.
Sources
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