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

InChI

InChI=1S/C21H22N2O8/c1-3-4-7-10-30-20(24)16-8-5-6-9-17(16)21(25)31-13-15-11-18(22(26)27)14(2)19(12-15)23(28)29/h5-6,8-9,11-12H,3-4,7,10,13H2,1-2H3

InChI Key

CGPIVFZHWNZWCV-UHFFFAOYSA-N

Formula

C21H22N2O8

SMILES

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

Molecular Weight¹

430.41

• 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°	-84.50	kJ/mol	Joback Calculated Property
ΔfH°gas	-560.71	kJ/mol	Joback Calculated Property
ΔfusH°	64.97	kJ/mol	Joback Calculated Property
ΔvapH°	121.03	kJ/mol	Joback Calculated Property
log10WS	-7.52		Crippen Calculated Property
logPoct/wat	4.515		Crippen Calculated Property
McVol	308.950	ml/mol	McGowan Calculated Property
Pc	1579.71	kPa	Joback Calculated Property
Inp	[3354.00; 3354.00]
Inp	3354.00		NIST
Inp	3354.00		NIST
Tboil	1209.42	K	Joback Calculated Property
Tc	1482.07	K	Joback Calculated Property
Tfus	860.89	K	Joback Calculated Property
Vc	1.208	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1002.29; 1010.40]	J/mol×K	[1209.42; 1482.07]
Cp,gas	1003.71	J/mol×K	1209.42	Joback Calculated Property
Cp,gas	1007.68	J/mol×K	1254.86	Joback Calculated Property
Cp,gas	1009.89	J/mol×K	1300.30	Joback Calculated Property
Cp,gas	1010.40	J/mol×K	1345.75	Joback Calculated Property
Cp,gas	1009.27	J/mol×K	1391.19	Joback Calculated Property
Cp,gas	1006.54	J/mol×K	1436.63	Joback Calculated Property
Cp,gas	1002.29	J/mol×K	1482.07	Joback Calculated Property

Similar Compounds

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

Sources

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

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