Chemical Properties of Isophthalic acid, monoamide, N-(2-chlorophenyl)-, octyl ester

InChI

InChI=1S/C22H26ClNO3/c1-2-3-4-5-6-9-15-27-22(26)18-12-10-11-17(16-18)21(25)24-20-14-8-7-13-19(20)23/h7-8,10-14,16H,2-6,9,15H2,1H3,(H,24,25)

InChI Key

YETKWBVQCDLZOT-UHFFFAOYSA-N

Formula

C22H26ClNO3

SMILES

CCCCCCCCOC(=O)c1cccc(C(O)=Nc2ccccc2Cl)c1

Molecular Weight¹

387.90

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	1.1450		Relay (1.0) Calculated Property
ΔfG°	-23.55	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-513.07	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	133.88	kJ/mol	Relay (1.0) Calculated Property
IE	8.27	eV	Relay (1.0) Calculated Property
log10WS	-6.45		Relay (1.0) Calculated Property
logPoct/wat	6.494		Crippen Calculated Property
McVol	304.550	ml/mol	McGowan Calculated Property
Pc	1374.80	kPa	Joback Calculated Property
Inp	[3270.00; 3270.00]
Inp	3270.00		NIST
Inp	3270.00		NIST
Tboil	687.10	K	Relay (1.0) Calculated Property
Tc	974.17	K	Relay (1.0) Calculated Property
Tfus	371.27	K	Relay (1.0) Calculated Property
Vc	1.101	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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