Chemical Properties of Phenoxybenzamine (CAS 59-96-1)

InChI

InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3

InChI Key

QZVCTJOXCFMACW-UHFFFAOYSA-N

Formula

C18H22ClNO

SMILES

CC(COc1ccccc1)N(CCCl)Cc1ccccc1

Molecular Weight¹

303.83

CAS

59-96-1

Other Names

• Benzenemethanamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-
• Benzylamine, N-(2-chloroethyl)-N-(1-methyl-2-phenoxyethyl)-
• Bensylyt
• Benzylyt
• Dibenylin
• Dibenyline
• Dibenzyline
• 688A
• A 688
• Bensylyte
• 2-(N-Benzyl-2-chloroethylamino)-1-phenoxypropane
• Benzyl(2-chloroethyl)-(1-methyl-2-phenoxyethyl)amine
• N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzenemethanamine
• N-(2-Chloroethyl)-N-(1-methyl-2-phenoxyethyl)benzylamine
• NSC 37448
• N-Phenoxyisopropyl-N-benzyl-«beta»-chloroethylamine

• 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	0.6233		Relay (1.0) Calculated Property
ΔfG°	316.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-23.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.34	kJ/mol	Joback Calculated Property
ΔvapH°	99.05	kJ/mol	Relay (1.0) Calculated Property
IE	8.07	eV	Relay (1.0) Calculated Property
log10WS	-3.34		Relay (1.0) Calculated Property
logPoct/wat	4.195		Crippen Calculated Property
McVol	245.050	ml/mol	McGowan Calculated Property
Pc	1838.84	kPa	Joback Calculated Property
Inp	[2205.00; 2233.00]
Inp	2205.00		NIST
Inp	2233.00		NIST
Tboil	649.65	K	Relay (1.0) Calculated Property
Tc	873.85	K	Relay (1.0) Calculated Property
Tfus	292.83	K	Relay (1.0) Calculated Property
Vc	0.849	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[676.94; 764.38]	J/mol×K	[736.45; 959.29]
Cp,gas	676.94	J/mol×K	736.45	Joback Calculated Property
Cp,gas	694.53	J/mol×K	773.59	Joback Calculated Property
Cp,gas	710.82	J/mol×K	810.73	Joback Calculated Property
Cp,gas	725.87	J/mol×K	847.87	Joback Calculated Property
Cp,gas	739.76	J/mol×K	885.01	Joback Calculated Property
Cp,gas	752.58	J/mol×K	922.15	Joback Calculated Property
Cp,gas	764.38	J/mol×K	959.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phenoxybenzamine.

Sources

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

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