Chemical Properties of Benzoic acid, 3-butylamino-, butyl ester

InChI

InChI=1S/C15H23NO2/c1-3-5-10-16-14-9-7-8-13(12-14)15(17)18-11-6-4-2/h7-9,12,16H,3-6,10-11H2,1-2H3

InChI Key

VOPAHYQWXPGOEN-UHFFFAOYSA-N

Formula

C15H23NO2

SMILES

CCCCNc1cccc(C(=O)OCCCC)c1

Molecular Weight¹

249.35

• 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	0.7991		Relay (1.0) Calculated Property
ΔfH°gas	-414.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.73	kJ/mol	Joback Calculated Property
ΔvapH°	86.56	kJ/mol	Relay (1.0) Calculated Property
IE	7.53	eV	Relay (1.0) Calculated Property
log10WS	-4.68		Relay (1.0) Calculated Property
logPoct/wat	3.855		Crippen Calculated Property
McVol	215.870	ml/mol	McGowan Calculated Property
Pc	1851.52	kPa	Joback Calculated Property
Inp	[2080.00; 2080.00]
Inp	2080.00		NIST
Inp	2080.00		NIST
Tboil	610.22	K	Relay (1.0) Calculated Property
Tc	820.56	K	Relay (1.0) Calculated Property
Tfus	280.43	K	Relay (1.0) Calculated Property
Vc	0.794	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	[597.03; 680.80]	J/mol×K	[682.85; 879.91]
Cp,gas	597.03	J/mol×K	682.85	Joback Calculated Property
Cp,gas	613.33	J/mol×K	715.69	Joback Calculated Property
Cp,gas	628.66	J/mol×K	748.54	Joback Calculated Property
Cp,gas	643.05	J/mol×K	781.38	Joback Calculated Property
Cp,gas	656.51	J/mol×K	814.23	Joback Calculated Property
Cp,gas	669.09	J/mol×K	847.07	Joback Calculated Property
Cp,gas	680.80	J/mol×K	879.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3-butylamino-, butyl ester.

Sources

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

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