Chemical Properties of Benzoic acid, 4-di(3-methylbutyl)amino-, methyl ester

InChI

InChI=1S/C18H29NO2/c1-14(2)10-12-19(13-11-15(3)4)17-8-6-16(7-9-17)18(20)21-5/h6-9,14-15H,10-13H2,1-5H3

InChI Key

OJCZKWKMSHWFPE-UHFFFAOYSA-N

Formula

C18H29NO2

SMILES

COC(=O)c1ccc(N(CCC(C)C)CCC(C)C)cc1

Molecular Weight¹

291.43

• 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	0.7919		Relay (1.0) Calculated Property
ΔfH°gas	-475.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.37	kJ/mol	Joback Calculated Property
ΔvapH°	93.59	kJ/mol	Relay (1.0) Calculated Property
IE	7.23	eV	Relay (1.0) Calculated Property
log10WS	-5.42		Relay (1.0) Calculated Property
logPoct/wat	4.372		Crippen Calculated Property
McVol	258.140	ml/mol	McGowan Calculated Property
Pc	1466.85	kPa	Joback Calculated Property
Inp	[2231.00; 2231.00]
Inp	2231.00		NIST
Inp	2231.00		NIST
Tboil	616.58	K	Relay (1.0) Calculated Property
Tc	811.34	K	Relay (1.0) Calculated Property
Tfus	335.22	K	Relay (1.0) Calculated Property
Vc	0.933	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	[363.84; 873.61]	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			-2.17260e+01
Coefficient B			1.65640e+00
Coefficient C			-9.43960e-04
Coefficient D			1.82900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	363.84	J/mol×K	273.00	Calculated Property
Cp,gas	454.23	J/mol×K	353.78	Calculated Property
Cp,gas	534.82	J/mol×K	434.56	Calculated Property
Cp,gas	606.22	J/mol×K	515.33	Calculated Property
Cp,gas	668.98	J/mol×K	596.11	Calculated Property
Cp,gas	723.69	J/mol×K	676.89	Calculated Property
Cp,gas	770.94	J/mol×K	757.67	Calculated Property
Cp,gas	811.28	J/mol×K	838.44	Calculated Property
Cp,gas	845.32	J/mol×K	919.22	Calculated Property
Cp,gas	873.61	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-di(3-methylbutyl)amino-, methyl ester.

Sources

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

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