Chemical Properties of PROPRANOLOL BIS(TRIFLUOROACETATE)

InChI

InChI=1S/C20H19F6NO4/c1-12(2)27(17(28)19(21,22)23)10-14(31-18(29)20(24,25)26)11-30-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,10-11H2,1-2H3

InChI Key

QALUHRIUDJFKPS-UHFFFAOYSA-N

Formula

C20H19F6NO4

SMILES

CC(C)N(CC(COc1cccc2ccccc12)OC(=O)C(F)(F)F)C(=O)C(F)(F)F

Molecular Weight¹

451.36

Other Names

• Propranolol, bis-TFA
• propranolol, TFA

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[427.87; 938.89]	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			-3.45280e+01
Coefficient B			2.07384e+00
Coefficient C			-1.50178e-03
Coefficient D			4.01360e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	427.87	J/mol×K	273.00	Calculated Property
Cp,gas	528.96	J/mol×K	353.78	Calculated Property
Cp,gas	616.01	J/mol×K	434.56	Calculated Property
Cp,gas	690.29	J/mol×K	515.33	Calculated Property
Cp,gas	753.07	J/mol×K	596.11	Calculated Property
Cp,gas	805.62	J/mol×K	676.89	Calculated Property
Cp,gas	849.21	J/mol×K	757.67	Calculated Property
Cp,gas	885.11	J/mol×K	838.44	Calculated Property
Cp,gas	914.58	J/mol×K	919.22	Calculated Property
Cp,gas	938.89	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to PROPRANOLOL BIS(TRIFLUOROACETATE).

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
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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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