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

387.91

• 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	1.0268		Relay (1.0) Calculated Property
ΔfH°gas	-526.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	55.30	kJ/mol	Joback Calculated Property
ΔvapH°	118.66	kJ/mol	Relay (1.0) Calculated Property
IE	8.33	eV	Relay (1.0) Calculated Property
log10WS	-6.73		Relay (1.0) Calculated Property
logPoct/wat	6.110		Crippen Calculated Property
McVol	304.550	ml/mol	McGowan Calculated Property
Pc	1419.71	kPa	Joback Calculated Property
Inp	[3270.00; 3270.00]
Inp	3270.00		NIST
Inp	3270.00		NIST
Tboil	687.21	K	Relay (1.0) Calculated Property
Tc	991.33	K	Relay (1.0) Calculated Property
Tfus	357.36	K	Relay (1.0) Calculated Property
Vc	1.103	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	[942.12; 1000.14]	J/mol×K	[965.97; 1193.73]
Cp,gas	942.12	J/mol×K	965.97	Joback Calculated Property
Cp,gas	954.73	J/mol×K	1003.93	Joback Calculated Property
Cp,gas	966.08	J/mol×K	1041.89	Joback Calculated Property
Cp,gas	976.22	J/mol×K	1079.85	Joback Calculated Property
Cp,gas	985.24	J/mol×K	1117.81	Joback Calculated Property
Cp,gas	993.19	J/mol×K	1155.77	Joback Calculated Property
Cp,gas	1000.14	J/mol×K	1193.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isophthalic acid, monoamide, N-(2-chlorophenyl)-, octyl 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.
These property values are available through the Cheméo API. A free account gives you an access key.