Chemical Properties of Fumaric acid, monoamide, N-(4-phenoxyphenyl)-, neopentyl ester

InChI

InChI=1S/C21H23NO4/c1-21(2,3)15-25-20(24)14-13-19(23)22-16-9-11-18(12-10-16)26-17-7-5-4-6-8-17/h4-14H,15H2,1-3H3,(H,22,23)/b14-13+

InChI Key

SJHAZBNZUPYIBL-BUHFOSPRSA-N

Formula

C21H23NO4

SMILES

CC(C)(C)COC(=O)C=CC(=O)Nc1ccc(Oc2ccccc2)cc1

Molecular Weight¹

353.41

• 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).
• 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
ΔfG°	45.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-342.84	kJ/mol	Joback Calculated Property
ΔfusH°	41.30	kJ/mol	Joback Calculated Property
ΔvapH°	90.96	kJ/mol	Joback Calculated Property
log10WS	-4.71		Crippen Calculated Property
logPoct/wat	4.563		Crippen Calculated Property
McVol	279.790	ml/mol	McGowan Calculated Property
Pc	1720.31	kPa	Joback Calculated Property
Inp	[3176.00; 3176.00]
Inp	3176.00		NIST
Inp	3176.00		NIST
Tboil	941.90	K	Joback Calculated Property
Tc	1178.68	K	Joback Calculated Property
Tfus	586.11	K	Joback Calculated Property
Vc	1.048	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[866.51; 929.94]	J/mol×K	[941.90; 1178.68]
Cp,gas	866.51	J/mol×K	941.90	Joback Calculated Property
Cp,gas	879.66	J/mol×K	981.36	Joback Calculated Property
Cp,gas	891.65	J/mol×K	1020.83	Joback Calculated Property
Cp,gas	902.57	J/mol×K	1060.29	Joback Calculated Property
Cp,gas	912.53	J/mol×K	1099.75	Joback Calculated Property
Cp,gas	921.62	J/mol×K	1139.21	Joback Calculated Property
Cp,gas	929.94	J/mol×K	1178.68	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, monoamide, N-(4-phenoxyphenyl)-, neopentyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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