Chemical Properties of Benzoic acid, 2-amino-, pentyl ester (CAS 30100-15-3)

InChI

InChI=1S/C12H17NO2/c1-2-3-6-9-15-12(14)10-7-4-5-8-11(10)13/h4-5,7-8H,2-3,6,9,13H2,1H3

InChI Key

JCKCYPSMCQDSHT-UHFFFAOYSA-N

Formula

C12H17NO2

SMILES

CCCCCOC(=O)c1ccccc1N

Molecular Weight¹

207.27

CAS

30100-15-3

Other Names

• Anthranilic acid, pentyl ester
• Pentyl 2-aminobenzoate
• pentyl anthranilate

• 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.
• I_p : 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	0.7295		Relay (1.0) Calculated Property
ΔfH°gas	-374.52	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.05	kJ/mol	Joback Calculated Property
ΔvapH°	76.45	kJ/mol	Relay (1.0) Calculated Property
IE	7.90	eV	Relay (1.0) Calculated Property
log10WS	-3.99		Relay (1.0) Calculated Property
logPoct/wat	2.616		Crippen Calculated Property
McVol	173.600	ml/mol	McGowan Calculated Property
Pc	2520.12	kPa	Joback Calculated Property
Inp	[1700.00; 1753.00]
Inp	1753.00		NIST
Inp	1700.00		NIST
Inp	1753.00		NIST
Inp	1700.00		NIST
Ip	[2510.00; 2510.00]
Ip	2510.00		NIST
Ip	2510.00		NIST
Tboil	587.27	K	Relay (1.0) Calculated Property
Tc	790.90	K	Relay (1.0) Calculated Property
Tfus	274.12	K	Relay (1.0) Calculated Property
Vc	0.629	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	[242.05; 560.93]	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			4.27400e+00
Coefficient B			1.01252e+00
Coefficient C			-5.41960e-04
Coefficient D			8.61000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	242.05	J/mol×K	273.00	Calculated Property
Cp,gas	298.46	J/mol×K	353.78	Calculated Property
Cp,gas	348.99	J/mol×K	434.56	Calculated Property
Cp,gas	393.92	J/mol×K	515.33	Calculated Property
Cp,gas	433.50	J/mol×K	596.11	Calculated Property
Cp,gas	468.03	J/mol×K	676.89	Calculated Property
Cp,gas	497.76	J/mol×K	757.67	Calculated Property
Cp,gas	522.97	J/mol×K	838.44	Calculated Property
Cp,gas	543.94	J/mol×K	919.22	Calculated Property
Cp,gas	560.93	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 2-amino-, pentyl ester.

Sources

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

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