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

InChI

InChI=1S/C15H18BrNO3/c1-15(2,3)10-20-14(19)9-8-13(18)17-12-7-5-4-6-11(12)16/h4-9H,10H2,1-3H3,(H,17,18)/b9-8+

InChI Key

IIKYRXUQHOAFHV-CMDGGOBGSA-N

Formula

C15H18BrNO3

SMILES

CC(C)(C)COC(=O)C=CC(=O)Nc1ccccc1Br

Molecular Weight¹

340.21

• 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	0.7308		Relay (1.0) Calculated Property
ΔfG°	2.13	kJ/mol	Joback Calculated Property
ΔfH°gas	-483.51	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.82	kJ/mol	Joback Calculated Property
ΔvapH°	92.71	kJ/mol	Relay (1.0) Calculated Property
IE	8.66	eV	Relay (1.0) Calculated Property
log10WS	-5.00		Relay (1.0) Calculated Property
logPoct/wat	3.533		Crippen Calculated Property
McVol	230.640	ml/mol	McGowan Calculated Property
Pc	2311.39	kPa	Joback Calculated Property
Inp	[2407.00; 2407.00]
Inp	2407.00		NIST
Inp	2407.00		NIST
Tboil	625.35	K	Relay (1.0) Calculated Property
Tc	863.34	K	Relay (1.0) Calculated Property
Tfus	429.51	K	Relay (1.0) Calculated Property
Vc	0.787	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[633.97; 697.34]	J/mol×K	[821.68; 1053.41]
Cp,gas	633.97	J/mol×K	821.68	Joback Calculated Property
Cp,gas	646.59	J/mol×K	860.30	Joback Calculated Property
Cp,gas	658.26	J/mol×K	898.92	Joback Calculated Property
Cp,gas	669.08	J/mol×K	937.55	Joback Calculated Property
Cp,gas	679.14	J/mol×K	976.17	Joback Calculated Property
Cp,gas	688.53	J/mol×K	1014.79	Joback Calculated Property
Cp,gas	697.34	J/mol×K	1053.41	Joback Calculated Property

Similar Compounds

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

Sources

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

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