Chemical Properties of Fumaric acid, monoamide, N-benzyl-N-phenethyl-, 3,5-difluorophenyl ester

InChI

InChI=1S/C25H21F2NO3/c26-21-15-22(27)17-23(16-21)31-25(30)12-11-24(29)28(18-20-9-5-2-6-10-20)14-13-19-7-3-1-4-8-19/h1-12,15-17H,13-14,18H2/b12-11+

InChI Key

XBIHRQSOOJOZQY-VAWYXSNFSA-N

Formula

C25H21F2NO3

SMILES

O=C(C=CC(=O)N(CCc1ccccc1)Cc1ccccc1)Oc1cc(F)cc(F)c1

Molecular Weight¹

421.44

Other Names

• Fumaric acid, monoamide, N-benzyl-N-phenethyl-, 3,5-fluorophenyl ester

• 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°	-83.87	kJ/mol	Joback Calculated Property
ΔfH°gas	-437.53	kJ/mol	Joback Calculated Property
ΔfusH°	55.62	kJ/mol	Joback Calculated Property
ΔvapH°	95.67	kJ/mol	Joback Calculated Property
log10WS	-6.46		Crippen Calculated Property
logPoct/wat	4.698		Crippen Calculated Property
McVol	310.060	ml/mol	McGowan Calculated Property
Pc	1495.35	kPa	Joback Calculated Property
Inp	[3246.00; 3246.00]
Inp	3246.00		NIST
Inp	3246.00		NIST
Tboil	1006.70	K	Joback Calculated Property
Tc	1244.83	K	Joback Calculated Property
Tfus	626.47	K	Joback Calculated Property
Vc	1.175	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[967.75; 1028.43]	J/mol×K	[1006.70; 1244.83]
Cp,gas	967.75	J/mol×K	1006.70	Joback Calculated Property
Cp,gas	979.97	J/mol×K	1046.39	Joback Calculated Property
Cp,gas	991.18	J/mol×K	1086.08	Joback Calculated Property
Cp,gas	1001.51	J/mol×K	1125.76	Joback Calculated Property
Cp,gas	1011.07	J/mol×K	1165.45	Joback Calculated Property
Cp,gas	1020.00	J/mol×K	1205.14	Joback Calculated Property
Cp,gas	1028.43	J/mol×K	1244.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to Fumaric acid, monoamide, N-benzyl-N-phenethyl-, 3,5-difluorophenyl ester.

Sources

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

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