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

InChI

InChI=1S/C18H27NO3/c1-4-7-9-14(5-2)13-19-17(20)15-10-8-11-16(12-15)18(21)22-6-3/h8,10-12,14H,4-7,9,13H2,1-3H3,(H,19,20)

InChI Key

YRSQTDDUMGEGHQ-UHFFFAOYSA-N

Formula

C18H27NO3

SMILES

CCCCC(CC)CN=C(O)c1cccc(C(=O)OCC)c1

Molecular Weight¹

305.41

• ω : Acentric Factor.
• 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	0.9924		Relay (1.0) Calculated Property
ΔvapH°	113.34	kJ/mol	Relay (1.0) Calculated Property
IE	8.75	eV	Relay (1.0) Calculated Property
log10WS	-4.85		Relay (1.0) Calculated Property
logPoct/wat	4.384		Crippen Calculated Property
McVol	259.710	ml/mol	McGowan Calculated Property
Pc	1451.25	kPa	Joback Calculated Property
Inp	[2496.00; 2496.00]
Inp	2496.00		NIST
Inp	2496.00		NIST
Tboil	645.58	K	Relay (1.0) Calculated Property
Tc	857.10	K	Relay (1.0) Calculated Property
Tfus	326.26	K	Relay (1.0) Calculated Property
Vc	0.930	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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)-, ethyl ester.

Sources

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

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