Chemical Properties of Fumaric acid, monoamide, N-(2-methoxy-5-chlorophenyl)-, 4-bromophenyl ester

InChI

InChI=1S/C17H13BrClNO4/c1-23-15-7-4-12(19)10-14(15)20-16(21)8-9-17(22)24-13-5-2-11(18)3-6-13/h2-10H,1H3,(H,20,21)/b9-8+

InChI Key

JWRMBCKJMXXMEC-CMDGGOBGSA-N

Formula

C17H13BrClNO4

SMILES

COc1ccc(Cl)cc1NC(=O)C=CC(=O)Oc1ccc(Br)cc1

Molecular Weight¹

410.65

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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	0.8542		Relay (1.0) Calculated Property
ΔfG°	-7.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-422.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.06	kJ/mol	Joback Calculated Property
ΔvapH°	119.11	kJ/mol	Relay (1.0) Calculated Property
IE	7.97	eV	Relay (1.0) Calculated Property
log10WS	-5.61		Relay (1.0) Calculated Property
logPoct/wat	4.211		Crippen Calculated Property
McVol	253.170	ml/mol	McGowan Calculated Property
Pc	2393.53	kPa	Joback Calculated Property
Inp	[3426.00; 3426.00]
Inp	3426.00		NIST
Inp	3426.00		NIST
Tboil	678.39	K	Relay (1.0) Calculated Property
Tc	993.64	K	Relay (1.0) Calculated Property
Tfus	424.09	K	Relay (1.0) Calculated Property
Vc	0.854	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[681.68; 721.49]	J/mol×K	[967.16; 1217.98]
Cp,gas	681.68	J/mol×K	967.16	Joback Calculated Property
Cp,gas	690.74	J/mol×K	1008.96	Joback Calculated Property
Cp,gas	698.75	J/mol×K	1050.77	Joback Calculated Property
Cp,gas	705.77	J/mol×K	1092.57	Joback Calculated Property
Cp,gas	711.85	J/mol×K	1134.38	Joback Calculated Property
Cp,gas	717.07	J/mol×K	1176.18	Joback Calculated Property
Cp,gas	721.49	J/mol×K	1217.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, monoamide, N-(2-methoxy-5-chlorophenyl)-, 4-bromophenyl ester.

Sources

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

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