Chemical Properties of Propranolol (CAS 525-66-6)

InChI

InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3

InChI Key

AQHHHDLHHXJYJD-UHFFFAOYSA-N

Formula

C16H21NO2

SMILES

CC(C)NCC(O)COc1cccc2ccccc12

Molecular Weight¹

259.34

CAS

525-66-6

Other Names

• (.+/-.)-Propranolol
• (±) 1-(Isopropylamino)-3-(1-naphthyloxy)-2-propanol (propranolol)
• 1-Isopropylamino-3-(1-naphthyloxy)-2-propanol
• 2-Propanol, 1-(isopropylamino)-3-(1-naphthyloxy)-
• 2-Propanol, 1-[(1-methylethyl)amino]-3-(1-naphthalenyloxy)-
• AY 64043
• Betalong
• DL-Propranolol
• Euprovasin
• Propanalol
• Propanolol
• Propranalol
• Proprasylyt
• Reducor
• Sawatal
• beta-Propranolol
• «beta»-Propranolol

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7902		Relay (1.0) Calculated Property
ΔfG°	135.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-290.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.20	kJ/mol	Joback Calculated Property
ΔvapH°	105.37	kJ/mol	Relay (1.0) Calculated Property
IE	7.67	eV	Relay (1.0) Calculated Property
log10WS	-3.49		Aq. Solubility Prediction
logPoct/wat	2.578		Crippen Calculated Property
McVol	214.800	ml/mol	McGowan Calculated Property
Pc	2291.52	kPa	Joback Calculated Property
Inp	[2111.00; 2157.00]
Inp	2152.00		NIST
Inp	2133.00		NIST
Inp	2138.00		NIST
Inp	2139.00		NIST
Inp	2141.00		NIST
Inp	2141.00		NIST
Inp	2150.00		NIST
Inp	2142.00		NIST
Inp	2136.00		NIST
Inp	2136.00		NIST
Inp	Outlier 2111.00		NIST
Inp	2155.00		NIST
Inp	2157.00		NIST
Inp	2152.00		NIST
Inp	2157.00		NIST
Inp	2141.00		NIST
Inp	2150.00		NIST
Inp	2142.00		NIST
Tboil	654.88	K	Relay (1.0) Calculated Property
Tc	880.93	K	Relay (1.0) Calculated Property
Tfus	369.28	K	Relay (1.0) Calculated Property
Vc	0.774	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[633.23; 704.00]	J/mol×K	[780.01; 987.06]
Cp,gas	633.23	J/mol×K	780.01	Joback Calculated Property
Cp,gas	647.05	J/mol×K	814.52	Joback Calculated Property
Cp,gas	659.98	J/mol×K	849.03	Joback Calculated Property
Cp,gas	672.09	J/mol×K	883.53	Joback Calculated Property
Cp,gas	683.42	J/mol×K	918.04	Joback Calculated Property
Cp,gas	694.04	J/mol×K	952.55	Joback Calculated Property
Cp,gas	704.00	J/mol×K	987.06	Joback Calculated Property
ΔfusH	43.45	kJ/mol	365.50	NIST

Similar Compounds

Find more compounds similar to Propranolol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.