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

InChI

InChI=1S/C18H18ClNO3/c1-2-3-11-23-18(22)14-8-6-7-13(12-14)17(21)20-16-10-5-4-9-15(16)19/h4-10,12H,2-3,11H2,1H3,(H,20,21)

InChI Key

NLAYHBMZFZLFHK-UHFFFAOYSA-N

Formula

C18H18ClNO3

SMILES

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

Molecular Weight¹

331.79

• 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	0.8561		Relay (1.0) Calculated Property
ΔfH°gas	-441.07	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.94	kJ/mol	Joback Calculated Property
ΔvapH°	105.51	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-5.43		Relay (1.0) Calculated Property
logPoct/wat	4.549		Crippen Calculated Property
McVol	248.190	ml/mol	McGowan Calculated Property
Pc	1940.65	kPa	Joback Calculated Property
Inp	[2820.00; 2820.00]
Inp	2820.00		NIST
Inp	2820.00		NIST
Tboil	658.39	K	Relay (1.0) Calculated Property
Tc	964.72	K	Relay (1.0) Calculated Property
Tfus	360.65	K	Relay (1.0) Calculated Property
Vc	0.888	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[712.02; 767.76]	J/mol×K	[874.45; 1106.48]
Cp,gas	712.02	J/mol×K	874.45	Joback Calculated Property
Cp,gas	724.18	J/mol×K	913.12	Joback Calculated Property
Cp,gas	735.11	J/mol×K	951.79	Joback Calculated Property
Cp,gas	744.89	J/mol×K	990.46	Joback Calculated Property
Cp,gas	753.55	J/mol×K	1029.13	Joback Calculated Property
Cp,gas	761.15	J/mol×K	1067.80	Joback Calculated Property
Cp,gas	767.76	J/mol×K	1106.48	Joback Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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