Chemical Properties of Benzoic acid, 3-amino-, ethyl ester (CAS 582-33-2)

InChI

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

InChI Key

ZMCBYSBVJIMENC-UHFFFAOYSA-N

Formula

C9H11NO2

SMILES

CCOC(=O)c1cccc(N)c1

Molecular Weight¹

165.19

CAS

582-33-2

Other Names

• 3-(ethoxycarbonyl)aniline
• 3-carbethoxyaniline
• 3-ethoxycarbonylbenzeneamine
• Benzoic acid, m-amino-, ethyl ester
• ethyl 3-aminobenzoate
• ethyl m-aminobenzoate
• ethyl meta-aminobenzoate
• m-Aminobenzoic acid, ethyl ester
• m-ethoxycarbonylaniline
• meta-ethoxycarbonylaniline

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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).
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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	0.6068		Relay (1.0) Calculated Property
ΔfH°gas	-312.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.28	kJ/mol	Joback Calculated Property
ΔvapH°	73.60	kJ/mol	Relay (1.0) Calculated Property
IE	8.04	eV	Relay (1.0) Calculated Property
log10WS	-2.32		Relay (1.0) Calculated Property
logPoct/wat	1.446		Crippen Calculated Property
McVol	131.330	ml/mol	McGowan Calculated Property
Pc	3443.98	kPa	Joback Calculated Property
Tboil	[567.00; 567.20]	K
Tboil	567.20	K	NIST
Tboil	567.00	K	NIST
Tc	756.45	K	Relay (1.0) Calculated Property
Tfus	325.21	K	Relay (1.0) Calculated Property
Vc	0.472	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
Cp,gas	[307.25; 370.64]	J/mol×K	[567.93; 791.94]
Cp,gas	307.25	J/mol×K	567.93	Joback Calculated Property
Cp,gas	319.76	J/mol×K	605.26	Joback Calculated Property
Cp,gas	331.48	J/mol×K	642.60	Joback Calculated Property
Cp,gas	342.40	J/mol×K	679.93	Joback Calculated Property
Cp,gas	352.56	J/mol×K	717.27	Joback Calculated Property
Cp,gas	361.97	J/mol×K	754.60	Joback Calculated Property
Cp,gas	370.64	J/mol×K	791.94	Joback Calculated Property
ΔvapH	83.18	kJ/mol	298.15	Thermal and structural properties of ethyl 2- and 3-aminobenzoates: Experimental and computational approaches

Pressure Dependent Properties

Property	Value	Unit	Pressure (kPa)	Source
Tboilr	[417.00; 446.70]	K	[0.70; 1.70]
Tboilr	417.00	K	0.70	NIST
Tboilr	446.70	K	1.70	NIST

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Thermal and structural properties of ethyl 2- and 3-aminobenzoates: Experimental and computational approaches
• Joback Method
• McGowan Method
• NIST Webbook

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