Chemical Properties of Terephthalic acid, ethyl 2-nitrobenzyl ester

InChI

InChI=1S/C17H15NO6/c1-2-23-16(19)12-7-9-13(10-8-12)17(20)24-11-14-5-3-4-6-15(14)18(21)22/h3-10H,2,11H2,1H3

InChI Key

FOIWWWOWHNKLNY-UHFFFAOYSA-N

Formula

C17H15NO6

SMILES

CCOC(=O)c1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])cc1

Molecular Weight¹

329.30

• 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	0.8837		Relay (1.0) Calculated Property
ΔfG°	-134.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-536.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.02	kJ/mol	Joback Calculated Property
ΔvapH°	112.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.50	eV	Relay (1.0) Calculated Property
log10WS	-4.60		Relay (1.0) Calculated Property
logPoct/wat	3.128		Crippen Calculated Property
McVol	235.170	ml/mol	McGowan Calculated Property
Pc	2237.64	kPa	Joback Calculated Property
Inp	[2842.00; 2842.00]
Inp	2842.00		NIST
Inp	2842.00		NIST
Tboil	657.81	K	Relay (1.0) Calculated Property
Tc	938.68	K	Relay (1.0) Calculated Property
Tfus	329.35	K	Relay (1.0) Calculated Property
Vc	0.846	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[704.28; 742.88]	J/mol×K	[956.10; 1205.77]
Cp,gas	704.28	J/mol×K	956.10	Joback Calculated Property
Cp,gas	714.02	J/mol×K	997.71	Joback Calculated Property
Cp,gas	722.38	J/mol×K	1039.32	Joback Calculated Property
Cp,gas	729.42	J/mol×K	1080.94	Joback Calculated Property
Cp,gas	735.16	J/mol×K	1122.55	Joback Calculated Property
Cp,gas	739.63	J/mol×K	1164.16	Joback Calculated Property
Cp,gas	742.88	J/mol×K	1205.77	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, ethyl 2-nitrobenzyl ester.

Sources

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

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