Chemical Properties of Propranolol hydroxy - H2O, isomer II, acetylated

InChI

InChI=1S/C20H23NO4/c1-14(2)21(15(3)22)12-7-13-24-19-10-11-20(25-16(4)23)18-9-6-5-8-17(18)19/h5-12,14H,13H2,1-4H3/b12-7-

InChI Key

MVXNVYDTJSLASO-GHXNOFRVSA-N

Formula

C20H23NO4

SMILES

CC(=O)Oc1ccc(OCC=CN(C(C)=O)C(C)C)c2ccccc12

Molecular Weight¹

341.40

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

Physical Properties

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, Log10 of Water solubility in mol/l 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	[370.46; 859.37]	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			-2.03290e+01
Coefficient B			1.70608e+00
Coefficient C			-1.07334e-03
Coefficient D			2.46960e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	370.46	J/mol×K	273.00	Calculated Property
Cp,gas	459.84	J/mol×K	353.78	Calculated Property
Cp,gas	538.64	J/mol×K	434.56	Calculated Property
Cp,gas	607.62	J/mol×K	515.33	Calculated Property
Cp,gas	667.59	J/mol×K	596.11	Calculated Property
Cp,gas	719.31	J/mol×K	676.89	Calculated Property
Cp,gas	763.56	J/mol×K	757.67	Calculated Property
Cp,gas	801.14	J/mol×K	838.44	Calculated Property
Cp,gas	832.82	J/mol×K	919.22	Calculated Property
Cp,gas	859.37	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Propranolol hydroxy - H2O, isomer II, acetylated.

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.
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