Chemical Properties of Benzoic acid, 3-amino-, methyl ester (CAS 4518-10-9)

InChI

InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3

InChI Key

VZDNXXPBYLGWOS-UHFFFAOYSA-N

Formula

C8NO2

SMILES

COC(=O)c1cccc(N)c1

Molecular Weight¹

142.09

CAS

4518-10-9

Other Names

• 3-(methoxycarbonyl)aniline
• 3-aminobenzoic acid methyl ester
• 3-carbomethoxyaniline
• Methyl-3-aminobenzoate
• Methyl-m-aminobenzoate
• m-Aminobenzoic acid, methyl ester
• methyl 3-aminobenzoate
• methyl 3-aminophenylcarboxylate
• methyl m-aminobenzoate

• ω : Acentric Factor.
• 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_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	0.5733		Relay (1.0) Calculated Property
ΔfH°gas	-267.60	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.80	kJ/mol	Thermodynamic study of phase transitions in methyl esters of ortho-, meta-, and para-aminobenzoic acids
ΔvapH°	73.93	kJ/mol	Relay (1.0) Calculated Property
IE	8.12	eV	Relay (1.0) Calculated Property
log10WS	-1.85		Relay (1.0) Calculated Property
logPoct/wat	1.055		Crippen Calculated Property
McVol	117.240	ml/mol	McGowan Calculated Property
Pc	3867.48	kPa	Joback Calculated Property
Inp	[1475.00; 1475.00]
Inp	1475.00		NIST
Inp	1475.00		NIST
Tboil	554.20	K	Relay (1.0) Calculated Property
Tc	762.03	K	Relay (1.0) Calculated Property
Tfus	347.09	K	Relay (1.0) Calculated Property
Vc	0.415	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[157.20; 354.57]	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			7.91000e+00
Coefficient B			6.32520e-01
Coefficient C			-3.24360e-04
Coefficient D			3.85000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	157.20	J/mol×K	273.00	Calculated Property
Cp,gas	192.79	J/mol×K	353.78	Calculated Property
Cp,gas	224.68	J/mol×K	434.56	Calculated Property
Cp,gas	253.00	J/mol×K	515.33	Calculated Property
Cp,gas	277.86	J/mol×K	596.11	Calculated Property
Cp,gas	299.38	J/mol×K	676.89	Calculated Property
Cp,gas	317.69	J/mol×K	757.67	Calculated Property
Cp,gas	332.91	J/mol×K	838.44	Calculated Property
Cp,gas	345.17	J/mol×K	919.22	Calculated Property
Cp,gas	354.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-amino-, methyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Thermodynamic study of phase transitions in methyl esters of ortho-, meta-, and para-aminobenzoic acids
• Joback Method
• McGowan Method
• NIST Webbook

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