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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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
ΔfusH°	46.82	kJ/mol	Joback 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	1592.35	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	842.04	K	Relay (1.0) Calculated Property
Tfus	295.50	K	Relay (1.0) Calculated Property
Vc	0.942	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[789.14; 869.33]	J/mol×K	[790.81; 990.03]
Cp,gas	789.14	J/mol×K	790.81	Joback Calculated Property
Cp,gas	805.15	J/mol×K	824.01	Joback Calculated Property
Cp,gas	820.07	J/mol×K	857.22	Joback Calculated Property
Cp,gas	833.92	J/mol×K	890.42	Joback Calculated Property
Cp,gas	846.74	J/mol×K	923.63	Joback Calculated Property
Cp,gas	858.53	J/mol×K	956.83	Joback Calculated Property
Cp,gas	869.33	J/mol×K	990.03	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

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.
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