Chemical Properties of benzocaine (CAS 94-09-7)

InChI

InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3

InChI Key

BLFLLBZGZJTVJG-UHFFFAOYSA-N

Formula

C9H11NO2

SMILES

CCOC(=O)c1ccc(N)cc1

Molecular Weight¹

165.19

CAS

94-09-7

Other Names

• 4-aminobenzoic acid, ethyl ester
• Ethyl-p-aminobenzoate
• benzoic acid, 4-amino-, ethyl ester
• ethyl 4-aminobenzoate
• ethyl p-aminobenzoate

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• T_triple : Triple Point Temperature (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6106		Relay (1.0) Calculated Property
ΔcH°solid	[-4697.80; -4694.90]	kJ/mol
ΔcH°solid	-4694.90 ± 0.80	kJ/mol	NIST
ΔcH°solid	-4697.80 ± 0.80	kJ/mol	NIST
ΔfH°gas	-321.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.28	kJ/mol	Joback Calculated Property
ΔvapH°	76.73	kJ/mol	Relay (1.0) Calculated Property
IE	7.89	eV	Relay (1.0) Calculated Property
log10WS	[-2.74; -2.10]
log10WS	-2.16		Aq. Solubility Prediction
log10WS	-2.74		Aq. Solubility Prediction
log10WS	-2.62		Estimated Solubility
log10WS	-2.10		Estimated Solubility
log10WS	-2.62		Rytting (2005)
logPoct/wat	1.446		Crippen Calculated Property
McVol	131.330	ml/mol	McGowan Calculated Property
Pc	3443.98	kPa	Joback Calculated Property
Inp	[1513.00; 1574.00]
Inp	1561.00		NIST
Inp	1528.00		NIST
Inp	1526.00		NIST
Inp	1560.00		NIST
Inp	1516.00		NIST
Inp	1523.00		NIST
Inp	1523.00		NIST
Inp	1513.00		NIST
Inp	1530.00		NIST
Inp	1545.00		NIST
Inp	1563.00		NIST
Inp	1574.00		NIST
Inp	1555.00		NIST
Inp	1513.00		NIST
Inp	1555.00		NIST
Inp	1535.00		NIST
Inp	1555.00		NIST
Inp	1528.00		NIST
Inp	1545.00		NIST
Inp	1563.00		NIST
Inp	1516.00		NIST
Tboil	564.04	K	Relay (1.0) Calculated Property
Tc	746.64	K	Relay (1.0) Calculated Property
Tfus	[344.15; 363.00]	K
Tfus	362.90	K	Aq. Solubility Prediction
Tfus	362.90	K	Aq. Solubility Prediction
Tfus	362.70 ± 0.50	K	NIST
Tfus	363.00 ± 0.50	K	NIST
Tfus	363.00 ± 0.50	K	NIST
Tfus	362.00 ± 1.00	K	NIST
Tfus	363.00 ± 1.00	K	NIST
Tfus	Outlier 344.15 ± 1.00	K	NIST
Ttriple	363.20	K	Solubility of Ethyl p-Aminobenzoate in Six Alcohols within (283.15 to 327.15) K
Vc	0.471	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	[23.56; 24.60]	kJ/mol	[362.60; 362.80]
ΔfusH	24.60	kJ/mol	362.60	NIST
ΔfusH	23.56	kJ/mol	362.80	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[178.41; 406.16]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			7.00100e+00
Coefficient B			7.27520e-01
Coefficient C			-3.78760e-04
Coefficient D			5.04000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	178.41	J/mol×K	273.00	Calculated Property
Cp,gas	219.21	J/mol×K	353.78	Calculated Property
Cp,gas	255.76	J/mol×K	434.56	Calculated Property
Cp,gas	288.23	J/mol×K	515.33	Calculated Property
Cp,gas	316.77	J/mol×K	596.11	Calculated Property
Cp,gas	341.54	J/mol×K	676.89	Calculated Property
Cp,gas	362.71	J/mol×K	757.67	Calculated Property
Cp,gas	380.43	J/mol×K	838.44	Calculated Property
Cp,gas	394.86	J/mol×K	919.22	Calculated Property
Cp,gas	406.16	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to benzocaine.

Mixtures

• Carbon dioxide + benzocaine
• Ethylparaben + Carbon dioxide + benzocaine
• benzocaine + Methyl Alcohol
• Ethanol + benzocaine
• 1-Propanol + benzocaine
• 1-Butanol + benzocaine
• 1-Propanol, 2-methyl- + benzocaine
• 1-Butanol, 3-methyl- + benzocaine

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Single-component and mixture solubilities of ethyl p-hydroxybenzoate and ethyl p-aminobenzoate in supercritical CO2
• Solubility of Ethyl p-Aminobenzoate in Six Alcohols within (283.15 to 327.15) K
• Solubilities of the Drugs Benzocaine, Metronidazole Benzoate, and Naproxen in Supercritical Carbon Dioxide
• The Solubility of Benzocaine, Lidocaine, and Procaine in Liquid and Supercritical Carbon Dioxide
• Joback Method
• Aqueous Solubility Prediction Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• 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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