- InChI
- InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3
- InChI Key
- LTMHDMANZUZIPE-UHFFFAOYSA-N
- Formula
- C41H64O14
- SMILES
-
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4C
CC5(C)C(CCC6C5CC(O)C5(C)C(C7=C C(=O)OC7)CCC65O)C4)OC3C)OC2C)C C(O)C1O - Molecular Weight1
- 780.95
- 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).
- 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 | 1.3831 | Relay (... Calculated Property | |
| ΔfG° | -1112.62 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2477.00 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 108.81 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 267.32 | kJ/mol | Relay (... Calculated Property |
| IE | 8.31 | eV | Relay (... Calculated Property |
| log10WS | [-4.12; -4.08] |
|
|
| log10WS | -4.12 | Aq. Sol... | |
| log10WS | -4.08 | Estimat... | |
| logPoct/wat | 2.218 | Crippen Calculated Property | |
| McVol | 575.250 | ml/mol | McGowan Calculated Property |
| Pc | 822.42 | kPa | Joback Calculated Property |
| Tboil | 966.92 | K | Relay (... Calculated Property |
| Tc | 1403.86 | K | Relay (... Calculated Property |
| Tfus | 535.14 | K | Relay (... Calculated Property |
| Vc | 2.219 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [4123.27; 22901.02] | J/mol×K | [1999.83; 3697.46] |
|
| Cp,gas | 4123.27 | J/mol×K | 1999.83 | Joback Calculated Property |
| Cp,gas | 5342.13 | J/mol×K | 2282.77 | Joback Calculated Property |
| Cp,gas | 7135.76 | J/mol×K | 2565.71 | Joback Calculated Property |
| Cp,gas | 9646.31 | J/mol×K | 2848.64 | Joback Calculated Property |
| Cp,gas | 13015.93 | J/mol×K | 3131.58 | Joback Calculated Property |
| Cp,gas | 17386.79 | J/mol×K | 3414.52 | Joback Calculated Property |
| Cp,gas | 22901.02 | J/mol×K | 3697.46 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL).
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
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