- InChI
- InChI=1S/C44H43F21O17/c1-14(4-7-23(66)79-28-27(82-35(73)44(63,64)65)26(81-34(72)43(60,61)62)25(80-33(71)42(57,58)59)21(76-28)13-74-29(67)38(45,46)47)17-5-6-18-24-19(12-22(37(17,18)3)78-32(70)41(54,55)56)36(2)9-8-16(75-30(68)39(48,49)50)10-15(36)11-20(24)77-31(69)40(51,52)53/h14-22,24-28H,4-13H2,1-3H3/t14-,15?,16-,17-,18?,19?,20-,21-,22?,24?,25-,26+,27-,28-,36+,37-/m0/s1
- InChI Key
- QHOCKXCFQMXQIH-BDMSVGHASA-N
- Formula
- C44H43F21O17
- 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 3C(OC(=O)C(F)(F)F)CC4CC(OC(=O) C(F)(F)F)CCC4(C)C3CC(OC(=O)C(F )(F)F)C12C - Molecular Weight1
- 1242.77
- 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).
- 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 |
|---|---|---|---|
| ΔfG° | -5592.58 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -7084.93 | kJ/mol | Joback Calculated Property |
| ΔfusH° | 121.24 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 160.23 | kJ/mol | Joback Calculated Property |
| log10WS | -11.80 | Crippen Calculated Property | |
| logPoct/wat | 8.500 | Crippen Calculated Property | |
| McVol | 679.080 | ml/mol | McGowan Calculated Property |
| Pc | 359.11 | kPa | Joback Calculated Property |
| Inp | 3277.00 | NIST | |
| Tboil | 1826.65 | K | Joback Calculated Property |
| Tc | 3978.91 | K | Joback Calculated Property |
| Tfus | 1270.76 | K | Joback Calculated Property |
| Vc | 2.715 | m3/kmol | Joback Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [3570.24; 31641.93] | J/mol×K | [1826.65; 3978.91] | 
|
|
T(K) Ideal gas heat capacity (J/mol×K) 5000 10000 15000 20000 25000 30000 2000 3000 4000 | ||||
| Cp,gas | 3570.24 | J/mol×K | 1826.65 | Joback Calculated Property |
| Cp,gas | 4802.22 | J/mol×K | 2185.36 | Joback Calculated Property |
| Cp,gas | 6975.41 | J/mol×K | 2544.07 | Joback Calculated Property |
| Cp,gas | 10417.89 | J/mol×K | 2902.78 | Joback Calculated Property |
| Cp,gas | 15457.75 | J/mol×K | 3261.49 | Joback Calculated Property |
| Cp,gas | 22423.06 | J/mol×K | 3620.20 | Joback Calculated Property |
| Cp,gas | 31641.93 | J/mol×K | 3978.91 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to 1-O-(24-cholyl)-«alpha»-D-glucopyranose, TFA.
Sources
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