Chemical Properties of Benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester (CAS 99-43-4)

InChI

InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3

InChI Key

CMHHMUWAYWTMGS-UHFFFAOYSA-N

Formula

C17H28N2O3

SMILES

CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N

Molecular Weight¹

308.42

CAS

99-43-4

Other Names

• Oxybuprocaine
• Benoxinate
• 4-Amino-3-n-butoxy-benzoesaeure-diaethylaminoaethylester
• Benoxil
• Conjucain
• 2-(Diethylamino)ethyl 4-amino-3-butoxybenzoate
• Dorsacain
• Novesinol
• Oxibuprokain
• Oxybucaine
• Oxyriprocaine
• Prescaina
• S 749
• 4-Amino-3-butoxybenzoic acid 2-diethylaminoethyl ester

• 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	0.9431		Relay (1.0) Calculated Property
ΔfG°	23.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-569.59	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	45.24	kJ/mol	Joback Calculated Property
ΔvapH°	93.43	kJ/mol	Relay (1.0) Calculated Property
IE	7.60	eV	Relay (1.0) Calculated Property
log10WS	-3.15		Relay (1.0) Calculated Property
logPoct/wat	2.946		Crippen Calculated Property
McVol	259.900	ml/mol	McGowan Calculated Property
Pc	1645.76	kPa	Joback Calculated Property
Inp	[2388.00; 2471.00]
Inp	2393.00		NIST
Inp	2388.00		NIST
Inp	2392.00		NIST
Inp	2471.00		NIST
Inp	2393.00		NIST
Inp	2471.00		NIST
Tboil	648.76	K	Relay (1.0) Calculated Property
Tc	840.13	K	Relay (1.0) Calculated Property
Tfus	300.77	K	Relay (1.0) Calculated Property
Vc	0.941	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[795.30; 874.95]	J/mol×K	[808.68; 1010.19]
Cp,gas	795.30	J/mol×K	808.68	Joback Calculated Property
Cp,gas	811.15	J/mol×K	842.26	Joback Calculated Property
Cp,gas	825.94	J/mol×K	875.85	Joback Calculated Property
Cp,gas	839.69	J/mol×K	909.43	Joback Calculated Property
Cp,gas	852.43	J/mol×K	943.02	Joback Calculated Property
Cp,gas	864.18	J/mol×K	976.60	Joback Calculated Property
Cp,gas	874.95	J/mol×K	1010.19	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-amino-3-butoxy-, 2-(diethylamino)ethyl ester.

Sources

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

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