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

InChI

InChI=1S/C20H22ClNO3/c1-2-3-4-7-13-25-20(24)16-10-8-9-15(14-16)19(23)22-18-12-6-5-11-17(18)21/h5-6,8-12,14H,2-4,7,13H2,1H3,(H,22,23)

InChI Key

CTRWIWVPKFVJRK-UHFFFAOYSA-N

Formula

C20H22ClNO3

SMILES

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

Molecular Weight¹

359.85

• 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	0.9437		Relay (1.0) Calculated Property
ΔfH°gas	-483.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	50.12	kJ/mol	Joback Calculated Property
ΔvapH°	111.79	kJ/mol	Relay (1.0) Calculated Property
IE	8.32	eV	Relay (1.0) Calculated Property
log10WS	-6.10		Relay (1.0) Calculated Property
logPoct/wat	5.329		Crippen Calculated Property
McVol	276.370	ml/mol	McGowan Calculated Property
Pc	1649.77	kPa	Joback Calculated Property
Inp	[3057.00; 3057.00]
Inp	3057.00		NIST
Inp	3057.00		NIST
Tboil	672.93	K	Relay (1.0) Calculated Property
Tc	978.73	K	Relay (1.0) Calculated Property
Tfus	358.06	K	Relay (1.0) Calculated Property
Vc	0.994	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	[825.71; 882.81]	J/mol×K	[920.21; 1148.57]
Cp,gas	825.71	J/mol×K	920.21	Joback Calculated Property
Cp,gas	838.12	J/mol×K	958.27	Joback Calculated Property
Cp,gas	849.29	J/mol×K	996.33	Joback Calculated Property
Cp,gas	859.29	J/mol×K	1034.39	Joback Calculated Property
Cp,gas	868.17	J/mol×K	1072.45	Joback Calculated Property
Cp,gas	875.99	J/mol×K	1110.51	Joback Calculated Property
Cp,gas	882.81	J/mol×K	1148.57	Joback Calculated Property

Similar Compounds

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