Chemical Properties of 2-Acetoxy-1-(N-acetyl-N-isopropyl)amino-3-[4-(2-cyclopropylmethoxyethyl)phenoxy]propane (CAS 169613-96-1)

InChI

InChI=1S/C22H33NO5/c1-16(2)23(17(3)24)13-22(28-18(4)25)15-27-21-9-7-19(8-10-21)11-12-26-14-20-5-6-20/h7-10,16,20,22H,5-6,11-15H2,1-4H3

InChI Key

LCDAJZUFFYUMTM-UHFFFAOYSA-N

Formula

C22H33NO5

SMILES

CC(=O)OC(COc1ccc(CCOCC2CC2)cc1)CN(C(C)=O)C(C)C

Molecular Weight¹

391.50

CAS

169613-96-1

Other Names

• Betaxolol, acetylated

• 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_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	0.9474		Relay (1.0) Calculated Property
ΔfG°	-169.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-915.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.26	kJ/mol	Joback Calculated Property
ΔvapH°	124.85	kJ/mol	Relay (1.0) Calculated Property
IE	7.91	eV	Relay (1.0) Calculated Property
log10WS	-3.06		Relay (1.0) Calculated Property
logPoct/wat	3.223		Crippen Calculated Property
McVol	316.950	ml/mol	McGowan Calculated Property
Pc	1280.08	kPa	Joback Calculated Property
Inp	[2680.00; 2680.00]
Inp	2680.00		NIST
Inp	2680.00		NIST
Tboil	683.20	K	Relay (1.0) Calculated Property
Tc	897.24	K	Relay (1.0) Calculated Property
Tfus	321.34	K	Relay (1.0) Calculated Property
Vc	1.171	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1053.74; 1132.05]	J/mol×K	[927.72; 1141.14]
Cp,gas	1053.74	J/mol×K	927.72	Joback Calculated Property
Cp,gas	1069.87	J/mol×K	963.29	Joback Calculated Property
Cp,gas	1084.69	J/mol×K	998.86	Joback Calculated Property
Cp,gas	1098.27	J/mol×K	1034.43	Joback Calculated Property
Cp,gas	1110.65	J/mol×K	1070.00	Joback Calculated Property
Cp,gas	1121.89	J/mol×K	1105.57	Joback Calculated Property
Cp,gas	1132.05	J/mol×K	1141.14	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Acetoxy-1-(N-acetyl-N-isopropyl)amino-3-[4-(2-cyclopropylmethoxyethyl)phenoxy]propane.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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