Chemical Properties of Propranolol desamino hydroxy, acetylated

InChI

InChI=1S/C17H18O5/c1-12(18)20-10-15(22-13(2)19)11-21-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15H,10-11H2,1-2H3

InChI Key

FUSSNXRQRFNZPC-UHFFFAOYSA-N

Formula

C17H18O5

SMILES

CC(=O)OCC(COc1cccc2ccccc12)OC(C)=O

Molecular Weight¹

302.33

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	36.86	kJ/mol	Joback Calculated Property
log10WS	-3.41		Relay (1.0) Calculated Property
logPoct/wat	2.713		Crippen Calculated Property
McVol	227.920	ml/mol	McGowan Calculated Property
Inp	[2195.00; 2195.00]
Inp	2195.00		NIST
Inp	2195.00		NIST
Tboil	655.79	K	Relay (1.0) Calculated Property
Tfus	331.10	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[318.18; 719.28]	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			1.10220e+01
Coefficient B			1.30984e+00
Coefficient C			-7.04880e-04
Coefficient D			1.03300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	318.18	J/mol×K	273.00	Calculated Property
Cp,gas	390.77	J/mol×K	353.78	Calculated Property
Cp,gas	455.59	J/mol×K	434.56	Calculated Property
Cp,gas	512.97	J/mol×K	515.33	Calculated Property
Cp,gas	563.24	J/mol×K	596.11	Calculated Property
Cp,gas	606.71	J/mol×K	676.89	Calculated Property
Cp,gas	643.73	J/mol×K	757.67	Calculated Property
Cp,gas	674.61	J/mol×K	838.44	Calculated Property
Cp,gas	699.69	J/mol×K	919.22	Calculated Property
Cp,gas	719.28	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0009711; 0.0001242]	Pa×s	[444.88; 696.16]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.26355e+01
Coefficient B			2.53511e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			444.88
Temperature range, max.			696.16
η	0.0009711	Pa×s	444.88	Calculated Property
η	0.0006936	Pa×s	472.80	Calculated Property
η	0.0005144	Pa×s	500.72	Calculated Property
η	0.0003937	Pa×s	528.64	Calculated Property
η	0.0003095	Pa×s	556.56	Calculated Property
η	0.0002490	Pa×s	584.48	Calculated Property
η	0.0002043	Pa×s	612.40	Calculated Property
η	0.0001706	Pa×s	640.32	Calculated Property
η	0.0001446	Pa×s	668.24	Calculated Property
η	0.0001242	Pa×s	696.16	Calculated Property

Similar Compounds

Find more compounds similar to Propranolol desamino hydroxy, 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

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