Chemical Properties of 3-Phenoxybenzyl 3,5-dinitrobenzoate

InChI

InChI=1S/C20H14N2O7/c23-20(15-10-16(21(24)25)12-17(11-15)22(26)27)28-13-14-5-4-8-19(9-14)29-18-6-2-1-3-7-18/h1-12H,13H2

InChI Key

BUHSFUZRXFWOLT-UHFFFAOYSA-N

Formula

C20H14N2O7

SMILES

O=C(OCc1cccc(Oc2ccccc2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Molecular Weight¹

394.33

• 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°	158.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-179.49	kJ/mol	Joback Calculated Property
ΔfusH°	55.21	kJ/mol	Joback Calculated Property
ΔvapH°	113.68	kJ/mol	Joback Calculated Property
log10WS	-6.76		Crippen Calculated Property
logPoct/wat	4.652		Crippen Calculated Property
McVol	269.530	ml/mol	McGowan Calculated Property
Pc	2189.73	kPa	Joback Calculated Property
Inp	[3189.00; 3189.00]
Inp	3189.00		NIST
Inp	3189.00		NIST
Tboil	1154.37	K	Joback Calculated Property
Tc	1438.81	K	Joback Calculated Property
Tfus	813.59	K	Joback Calculated Property
Vc	1.038	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[831.81; 842.03]	J/mol×K	[1154.37; 1438.81]
Cp,gas	831.81	J/mol×K	1154.37	Joback Calculated Property
Cp,gas	836.52	J/mol×K	1201.78	Joback Calculated Property
Cp,gas	839.73	J/mol×K	1249.18	Joback Calculated Property
Cp,gas	841.53	J/mol×K	1296.59	Joback Calculated Property
Cp,gas	842.03	J/mol×K	1344.00	Joback Calculated Property
Cp,gas	841.32	J/mol×K	1391.40	Joback Calculated Property
Cp,gas	839.48	J/mol×K	1438.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Phenoxybenzyl 3,5-dinitrobenzoate.

Sources

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

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