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

InChI

InChI=1S/C20H20N2O8/c1-12(2)10-29-19(23)15-6-4-5-7-16(15)20(24)30-11-14-8-17(21(25)26)13(3)18(9-14)22(27)28/h4-9,12H,10-11H2,1-3H3

InChI Key

XEGIRSRSIWHGRS-UHFFFAOYSA-N

Formula

C20H20N2O8

SMILES

Cc1c([N+](=O)[O-])cc(COC(=O)c2ccccc2C(=O)OCC(C)C)cc1[N+](=O)[O-]

Molecular Weight¹

416.38

• 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	1.0960		Relay (1.0) Calculated Property
ΔfG°	-95.36	kJ/mol	Joback Calculated Property
ΔfH°gas	-609.05	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	58.85	kJ/mol	Joback Calculated Property
ΔvapH°	114.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	Relay (1.0) Calculated Property
log10WS	-5.59		Relay (1.0) Calculated Property
logPoct/wat	3.981		Crippen Calculated Property
McVol	294.860	ml/mol	McGowan Calculated Property
Pc	1718.88	kPa	Joback Calculated Property
Inp	[3168.00; 3168.00]
Inp	3168.00		NIST
Inp	3168.00		NIST
Tboil	678.09	K	Relay (1.0) Calculated Property
Tc	1012.87	K	Relay (1.0) Calculated Property
Tfus	338.14	K	Relay (1.0) Calculated Property
Vc	1.042	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[944.56; 952.64]	J/mol×K	[1186.10; 1457.32]
Cp,gas	945.88	J/mol×K	1186.10	Joback Calculated Property
Cp,gas	949.87	J/mol×K	1231.30	Joback Calculated Property
Cp,gas	952.10	J/mol×K	1276.51	Joback Calculated Property
Cp,gas	952.64	J/mol×K	1321.71	Joback Calculated Property
Cp,gas	951.53	J/mol×K	1366.91	Joback Calculated Property
Cp,gas	948.82	J/mol×K	1412.12	Joback Calculated Property
Cp,gas	944.56	J/mol×K	1457.32	Joback Calculated Property

Similar Compounds

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

Sources

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

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