Chemical Properties of Isophthalic acid, monoamide, N-(2-ethylhexyl)-, butyl ester

InChI

InChI=1S/C20H31NO3/c1-4-7-10-16(6-3)15-21-19(22)17-11-9-12-18(14-17)20(23)24-13-8-5-2/h9,11-12,14,16H,4-8,10,13,15H2,1-3H3,(H,21,22)

InChI Key

JSCVJVUHODNFJC-UHFFFAOYSA-N

Formula

C20H31NO3

SMILES

CCCCOC(=O)c1cccc(C(O)=NCC(CC)CCCC)c1

Molecular Weight¹

333.46

• ω : Acentric Factor.
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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	1.0761		Relay (1.0) Calculated Property
ΔfH°gas	-689.65	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	117.87	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.34		Relay (1.0) Calculated Property
logPoct/wat	5.165		Crippen Calculated Property
McVol	287.890	ml/mol	McGowan Calculated Property
Pc	1260.16	kPa	Joback Calculated Property
Inp	[2704.00; 2704.00]
Inp	2704.00		NIST
Inp	2704.00		NIST
Tboil	659.39	K	Relay (1.0) Calculated Property
Tc	875.98	K	Relay (1.0) Calculated Property
Tfus	317.06	K	Relay (1.0) Calculated Property
Vc	1.037	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

Find more compounds similar to Isophthalic acid, monoamide, N-(2-ethylhexyl)-, butyl ester.

Sources

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

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