Chemical Properties of Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL)

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(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O

Molecular Weight¹

780.95

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	109.89	kJ/mol	Joback Calculated Property
log10WS	[-4.12; -4.08]
log10WS	-4.12		Aq. Solubility Prediction
log10WS	-4.08		Estimated Solubility
logPoct/wat	2.218		Crippen Calculated Property
McVol	575.250	ml/mol	McGowan Calculated Property
Tfus	534.15	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[822.60; 2305.78]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			-3.73080e+02
Coefficient B			5.33800e+00
Coefficient C			-3.82954e-03
Coefficient D			1.17040e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	822.60	J/mol×K	273.00	Calculated Property
Cp,gas	1087.91	J/mol×K	353.78	Calculated Property
Cp,gas	1319.46	J/mol×K	434.56	Calculated Property
Cp,gas	1520.94	J/mol×K	515.33	Calculated Property
Cp,gas	1696.06	J/mol×K	596.11	Calculated Property
Cp,gas	1848.52	J/mol×K	676.89	Calculated Property
Cp,gas	1982.02	J/mol×K	757.67	Calculated Property
Cp,gas	2100.27	J/mol×K	838.44	Calculated Property
Cp,gas	2206.95	J/mol×K	919.22	Calculated Property
Cp,gas	2305.78	J/mol×K	1000.00	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)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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