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

InChI

InChI=1S/C19H18N2O8/c1-3-8-28-18(22)14-6-4-5-7-15(14)19(23)29-11-13-9-16(20(24)25)12(2)17(10-13)21(26)27/h4-7,9-10H,3,8,11H2,1-2H3

InChI Key

ZUNYYKSSZDXARE-UHFFFAOYSA-N

Formula

C19H18N2O8

SMILES

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

Molecular Weight¹

402.35

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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	1.0916		Relay (1.0) Calculated Property
ΔfG°	-101.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-575.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	59.79	kJ/mol	Joback Calculated Property
ΔvapH°	113.19	kJ/mol	Relay (1.0) Calculated Property
IE	9.37	eV	Relay (1.0) Calculated Property
log10WS	-5.43		Relay (1.0) Calculated Property
logPoct/wat	3.735		Crippen Calculated Property
McVol	280.770	ml/mol	McGowan Calculated Property
Pc	1851.52	kPa	Joback Calculated Property
Inp	[3079.00; 3079.00]
Inp	3079.00		NIST
Inp	3079.00		NIST
Tboil	673.08	K	Relay (1.0) Calculated Property
Tc	1005.17	K	Relay (1.0) Calculated Property
Tfus	331.78	K	Relay (1.0) Calculated Property
Vc	0.993	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[888.42; 896.28]	J/mol×K	[1163.66; 1432.19]
Cp,gas	888.42	J/mol×K	1163.66	Joback Calculated Property
Cp,gas	892.70	J/mol×K	1208.42	Joback Calculated Property
Cp,gas	895.31	J/mol×K	1253.17	Joback Calculated Property
Cp,gas	896.28	J/mol×K	1297.93	Joback Calculated Property
Cp,gas	895.66	J/mol×K	1342.68	Joback Calculated Property
Cp,gas	893.50	J/mol×K	1387.44	Joback Calculated Property
Cp,gas	889.83	J/mol×K	1432.19	Joback Calculated Property

Similar Compounds

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

Sources

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

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