Chemical Properties of Phthalic acid, 3,5-dinitro-4-methylbenzyl hexyl ester

InChI

InChI=1S/C22H24N2O8/c1-3-4-5-8-11-31-21(25)17-9-6-7-10-18(17)22(26)32-14-16-12-19(23(27)28)15(2)20(13-16)24(29)30/h6-7,9-10,12-13H,3-5,8,11,14H2,1-2H3

InChI Key

IKJWEOPPINDGJN-UHFFFAOYSA-N

Formula

C22H24N2O8

SMILES

CCCCCCOC(=O)c1ccccc1C(=O)OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1

Molecular Weight¹

444.43

• 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°	-76.08	kJ/mol	Joback Calculated Property
ΔfH°gas	-581.35	kJ/mol	Joback Calculated Property
ΔfusH°	67.56	kJ/mol	Joback Calculated Property
ΔvapH°	123.26	kJ/mol	Joback Calculated Property
log10WS	-7.94		Crippen Calculated Property
logPoct/wat	4.906		Crippen Calculated Property
McVol	323.040	ml/mol	McGowan Calculated Property
Pc	1465.73	kPa	Joback Calculated Property
Inp	[2497.00; 2497.00]
Inp	2497.00		NIST
Inp	2497.00		NIST
Tboil	1232.30	K	Joback Calculated Property
Tc	1508.83	K	Joback Calculated Property
Tfus	872.16	K	Joback Calculated Property
Vc	1.264	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1058.55; 1067.73]	J/mol×K	[1232.30; 1508.83]
Cp,gas	1061.75	J/mol×K	1232.30	Joback Calculated Property
Cp,gas	1065.54	J/mol×K	1278.39	Joback Calculated Property
Cp,gas	1067.51	J/mol×K	1324.48	Joback Calculated Property
Cp,gas	1067.73	J/mol×K	1370.56	Joback Calculated Property
Cp,gas	1066.26	J/mol×K	1416.65	Joback Calculated Property
Cp,gas	1063.18	J/mol×K	1462.74	Joback Calculated Property
Cp,gas	1058.55	J/mol×K	1508.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, 3,5-dinitro-4-methylbenzyl hexyl ester.

Sources

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

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