Chemical Properties of Alprenolol (CAS 13655-52-2)

InChI

InChI=1S/C15H23NO2/c1-4-7-13-8-5-6-9-15(13)18-11-14(17)10-16-12(2)3/h4-6,8-9,12,14,16-17H,1,7,10-11H2,2-3H3

InChI Key

PAZJSJFMUHDSTF-UHFFFAOYSA-N

Formula

C15H23NO2

SMILES

C=CCc1ccccc1OCC(O)CNC(C)C

Molecular Weight¹

249.35

CAS

13655-52-2

Other Names

• (±) 1-(o-allylphenoxy)-3-(isopropylamino)-2-propanol (alprenolol)
• 1-(o-Allylphenoxy)-3-(isopropylamino)-2-propanol
• 1-(propan-2-ylamino)-3-(2-prop-2-enylphenoxy)propan-2-ol
• 2-Propanol, 1-(o-allylphenoxy)-3-(isopropylamino)-
• 2-Propanol, 1-[(1-methylethyl)amino]-3-[2-(2-propenyl)phenoxy]-
• Alfeprol
• Alpheprol
• H 56/28

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.31	kJ/mol	Joback Calculated Property
log10WS	-1.78		Aq. Solubility Prediction
logPoct/wat	2.153		Crippen Calculated Property
McVol	215.870	ml/mol	McGowan Calculated Property
Inp	[1829.00; 1840.00]
Inp	1840.00		NIST
Inp	1829.00		NIST
Inp	1840.00		NIST
Inp	1840.00		NIST
Inp	1840.00		NIST
Tfus	381.48	K	Aq. Solubility Prediction

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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[302.63; 718.25]	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			-7.12700e+00
Coefficient B			1.32924e+00
Coefficient C			-7.53660e-04
Coefficient D			1.49800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	302.63	J/mol×K	273.00	Calculated Property
Cp,gas	375.43	J/mol×K	353.78	Calculated Property
Cp,gas	440.47	J/mol×K	434.56	Calculated Property
Cp,gas	498.23	J/mol×K	515.33	Calculated Property
Cp,gas	549.17	J/mol×K	596.11	Calculated Property
Cp,gas	593.77	J/mol×K	676.89	Calculated Property
Cp,gas	632.50	J/mol×K	757.67	Calculated Property
Cp,gas	665.85	J/mol×K	838.44	Calculated Property
Cp,gas	694.27	J/mol×K	919.22	Calculated Property
Cp,gas	718.25	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Alprenolol.

Sources

• 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
• McGowan Method
• NIST Webbook

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