Chemical Properties of Fumaric acid, monoamide, N-(2-bromophenyl)-, isopropyl ester

InChI

InChI=1S/C13H14BrNO3/c1-9(2)18-13(17)8-7-12(16)15-11-6-4-3-5-10(11)14/h3-9H,1-2H3,(H,15,16)/b8-7+

InChI Key

SAKFWXOMFJZLLW-BQYQJAHWSA-N

Formula

C13H14BrNO3

SMILES

CC(C)OC(=O)C=CC(=O)Nc1ccccc1Br

Molecular Weight¹

312.16

• 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	0.6779		Relay (1.0) Calculated Property
ΔfG°	-19.99	kJ/mol	Joback Calculated Property
ΔfH°gas	-428.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.53	kJ/mol	Joback Calculated Property
ΔvapH°	90.90	kJ/mol	Relay (1.0) Calculated Property
IE	8.60	eV	Relay (1.0) Calculated Property
log10WS	-4.00		Relay (1.0) Calculated Property
logPoct/wat	2.895		Crippen Calculated Property
McVol	202.460	ml/mol	McGowan Calculated Property
Pc	2773.00	kPa	Joback Calculated Property
Inp	[2228.00; 2228.00]
Inp	2228.00		NIST
Inp	2228.00		NIST
Tboil	593.93	K	Relay (1.0) Calculated Property
Tc	838.75	K	Relay (1.0) Calculated Property
Tfus	378.17	K	Relay (1.0) Calculated Property
Vc	0.694	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[524.78; 582.97]	J/mol×K	[778.71; 1010.61]
Cp,gas	524.78	J/mol×K	778.71	Joback Calculated Property
Cp,gas	536.59	J/mol×K	817.36	Joback Calculated Property
Cp,gas	547.47	J/mol×K	856.01	Joback Calculated Property
Cp,gas	557.50	J/mol×K	894.66	Joback Calculated Property
Cp,gas	566.72	J/mol×K	933.31	Joback Calculated Property
Cp,gas	575.19	J/mol×K	971.96	Joback Calculated Property
Cp,gas	582.97	J/mol×K	1010.61	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, monoamide, N-(2-bromophenyl)-, isopropyl ester.

Sources

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

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