- InChI
- InChI=1S/C40H45F15O13/c1-16(20-7-8-21-19-6-5-17-14-18(63-30(58)37(44,45)46)10-12-34(17,2)22(19)11-13-35(20,21)3)4-9-24(56)65-28-27(68-33(61)40(53,54)55)26(67-32(60)39(50,51)52)25(66-31(59)38(47,48)49)23(64-28)15-62-29(57)36(41,42)43/h16-23,25-28H,4-15H2,1-3H3/t16-,17?,18-,19?,20-,21?,22?,23-,25+,26+,27-,28+,34+,35-/m0/s1
- InChI Key
- MCVCWLONWOKEQS-ZFZCRASTSA-N
- Formula
- C40H45F15O13
- SMILES
-
CC(CCC(=O)OC1OC(COC(=O)C(F)(F)
F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F )(F)F)C1OC(=O)C(F)(F)F)C1CCC2C 3CCC4CC(OC(=O)C(F)(F)F)CCC4(C) C3CCC12C - Molecular Weight1
- 1018.75
- 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 | 1.2322 | Relay (... Calculated Property | |
| ΔfG° | -3979.82 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -5468.24 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 99.51 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 195.73 | kJ/mol | Relay (... Calculated Property |
| IE | 10.42 | eV | Relay (... Calculated Property |
| log10WS | -10.35 | Relay (... Calculated Property | |
| logPoct/wat | 8.332 | Crippen Calculated Property | |
| McVol | 597.220 | ml/mol | McGowan Calculated Property |
| Pc | 455.21 | kPa | Joback Calculated Property |
| Inp | 3429.00 | NIST | |
| Tboil | 813.78 | K | Relay (... Calculated Property |
| Tc | 1045.64 | K | Relay (... Calculated Property |
| Tfus | 438.43 | K | Relay (... Calculated Property |
| Vc | 2.216 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [2897.74; 6243.19] | J/mol×K | [1602.73; 2452.50] | 
|
| Cp,gas | 2897.74 | J/mol×K | 1602.73 | Joback Calculated Property |
| Cp,gas | 3173.17 | J/mol×K | 1744.36 | Joback Calculated Property |
| Cp,gas | 3535.46 | J/mol×K | 1885.99 | Joback Calculated Property |
| Cp,gas | 4004.12 | J/mol×K | 2027.61 | Joback Calculated Property |
| Cp,gas | 4598.62 | J/mol×K | 2169.24 | Joback Calculated Property |
| Cp,gas | 5338.48 | J/mol×K | 2310.87 | Joback Calculated Property |
| Cp,gas | 6243.19 | J/mol×K | 2452.50 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-O-(24-lithocholyl)-«beta»-D-galactopyranose, TFA.
Sources
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