Chemical Properties of Phthalic acid, butyl 3-methoxy-4-nitrobenzyl ester

InChI

InChI=1S/C20H21NO7/c1-3-4-11-27-19(22)15-7-5-6-8-16(15)20(23)28-13-14-9-10-17(21(24)25)18(12-14)26-2/h5-10,12H,3-4,11,13H2,1-2H3

InChI Key

BDKOOPIPMHRLHV-UHFFFAOYSA-N

Formula

C20H21NO7

SMILES

CCCCOC(=O)c1ccccc1C(=O)OCc1ccc([N+](=O)[O-])c(OC)c1

Molecular Weight¹

387.38

• 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°	-223.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-650.06	kJ/mol	Joback Calculated Property
ΔfusH°	52.59	kJ/mol	Joback Calculated Property
ΔvapH°	103.97	kJ/mol	Joback Calculated Property
log10WS	-6.09		Crippen Calculated Property
logPoct/wat	3.917		Crippen Calculated Property
McVol	283.310	ml/mol	McGowan Calculated Property
Pc	1687.95	kPa	Joback Calculated Property
Inp	[3484.00; 3484.00]
Inp	3484.00		NIST
Inp	3484.00		NIST
Tboil	1052.14	K	Joback Calculated Property
Tc	1298.21	K	Joback Calculated Property
Tfus	715.72	K	Joback Calculated Property
Vc	1.087	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[897.73; 922.45]	J/mol×K	[1052.14; 1298.21]
Cp,gas	897.73	J/mol×K	1052.14	Joback Calculated Property
Cp,gas	906.00	J/mol×K	1093.15	Joback Calculated Property
Cp,gas	912.60	J/mol×K	1134.16	Joback Calculated Property
Cp,gas	917.52	J/mol×K	1175.18	Joback Calculated Property
Cp,gas	920.79	J/mol×K	1216.19	Joback Calculated Property
Cp,gas	922.43	J/mol×K	1257.20	Joback Calculated Property
Cp,gas	922.45	J/mol×K	1298.21	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, butyl 3-methoxy-4-nitrobenzyl ester.

Sources

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

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