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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ω	1.1805		Relay (1.0) Calculated Property
ΔfH°gas	-616.58	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	68.13	kJ/mol	Joback Calculated Property
ΔvapH°	120.77	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.02		Relay (1.0) Calculated Property
logPoct/wat	4.515		Crippen Calculated Property
McVol	308.950	ml/mol	McGowan Calculated Property
Pc	1481.57	kPa	Joback Calculated Property
Inp	[3354.00; 3354.00]
Inp	3354.00		NIST
Inp	3354.00		NIST
Tboil	683.92	K	Relay (1.0) Calculated Property
Tc	1022.61	K	Relay (1.0) Calculated Property
Tfus	317.61	K	Relay (1.0) Calculated Property
Vc	1.096	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[990.94; 1000.51]	J/mol×K	[1173.48; 1439.66]
Cp,gas	994.93	J/mol×K	1173.48	Joback Calculated Property
Cp,gas	998.57	J/mol×K	1217.84	Joback Calculated Property
Cp,gas	1000.41	J/mol×K	1262.21	Joback Calculated Property
Cp,gas	1000.51	J/mol×K	1306.57	Joback Calculated Property
Cp,gas	998.92	J/mol×K	1350.93	Joback Calculated Property
Cp,gas	995.71	J/mol×K	1395.30	Joback Calculated Property
Cp,gas	990.94	J/mol×K	1439.66	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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