Chemical Properties of Phthalic acid, 4-methyl-3-nitrobenzyl pentyl ester

InChI

InChI=1S/C21H23NO6/c1-3-4-7-12-27-20(23)17-8-5-6-9-18(17)21(24)28-14-16-11-10-15(2)19(13-16)22(25)26/h5-6,8-11,13H,3-4,7,12,14H2,1-2H3

InChI Key

QXWIOUCPQXLAFS-UHFFFAOYSA-N

Formula

C21H23NO6

SMILES

CCCCCOC(=O)c1ccccc1C(=O)OCc1ccc(C)c([N+](=O)[O-])c1

Molecular Weight¹

385.41

• 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°	-110.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-538.48	kJ/mol	Joback Calculated Property
ΔfusH°	54.00	kJ/mol	Joback Calculated Property
ΔvapH°	103.78	kJ/mol	Joback Calculated Property
log10WS	-6.87		Crippen Calculated Property
logPoct/wat	4.607		Crippen Calculated Property
McVol	291.530	ml/mol	McGowan Calculated Property
Pc	1583.49	kPa	Joback Calculated Property
Inp	[3258.00; 3258.00]
Inp	3258.00		NIST
Inp	3258.00		NIST
Tboil	1052.60	K	Joback Calculated Property
Tc	1298.25	K	Joback Calculated Property
Tfus	704.76	K	Joback Calculated Property
Vc	1.125	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[932.47; 968.60]	J/mol×K	[1052.60; 1298.25]
Cp,gas	932.47	J/mol×K	1052.60	Joback Calculated Property
Cp,gas	942.10	J/mol×K	1093.54	Joback Calculated Property
Cp,gas	950.22	J/mol×K	1134.48	Joback Calculated Property
Cp,gas	956.89	J/mol×K	1175.42	Joback Calculated Property
Cp,gas	962.15	J/mol×K	1216.37	Joback Calculated Property
Cp,gas	966.03	J/mol×K	1257.31	Joback Calculated Property
Cp,gas	968.60	J/mol×K	1298.25	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, 4-methyl-3-nitrobenzyl pentyl ester.

Sources

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

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