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

InChI

InChI=1S/C21H24ClNO3/c1-2-3-4-5-8-14-26-21(25)17-11-9-10-16(15-17)20(24)23-19-13-7-6-12-18(19)22/h6-7,9-13,15H,2-5,8,14H2,1H3,(H,23,24)

InChI Key

KEACAALLMUEHQX-UHFFFAOYSA-N

Formula

C21H24ClNO3

SMILES

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

Molecular Weight¹

373.87

• 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	1.1045		Relay (1.0) Calculated Property
ΔfG°	-32.61	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-491.17	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	130.45	kJ/mol	Relay (1.0) Calculated Property
IE	8.26	eV	Relay (1.0) Calculated Property
log10WS	-6.13		Relay (1.0) Calculated Property
logPoct/wat	6.104		Crippen Calculated Property
McVol	290.460	ml/mol	McGowan Calculated Property
Pc	1478.15	kPa	Joback Calculated Property
Inp	[3160.00; 3160.00]
Inp	3160.00		NIST
Inp	3160.00		NIST
Tboil	680.27	K	Relay (1.0) Calculated Property
Tc	967.65	K	Relay (1.0) Calculated Property
Tfus	371.38	K	Relay (1.0) Calculated Property
Vc	1.046	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, monoamide, N-(2-chlorophenyl)-, heptyl 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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