Chemical Properties of Terephthalic acid, isobutyl 4-nitrobenzyl ester

InChI

InChI=1S/C19H19NO6/c1-13(2)11-25-18(21)15-5-7-16(8-6-15)19(22)26-12-14-3-9-17(10-4-14)20(23)24/h3-10,13H,11-12H2,1-2H3

InChI Key

VRGLXXGRRRHWQM-UHFFFAOYSA-N

Formula

C19H19NO6

SMILES

CC(C)COC(=O)c1ccc(C(=O)OCc2ccc([N+](=O)[O-])cc2)cc1

Molecular Weight¹

357.36

• 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°	-120.07	kJ/mol	Joback Calculated Property
ΔfH°gas	-491.01	kJ/mol	Joback Calculated Property
ΔfusH°	45.68	kJ/mol	Joback Calculated Property
ΔvapH°	98.28	kJ/mol	Joback Calculated Property
log10WS	-5.73		Crippen Calculated Property
logPoct/wat	3.765		Crippen Calculated Property
McVol	263.350	ml/mol	McGowan Calculated Property
Pc	1893.65	kPa	Joback Calculated Property
Inp	[3042.00; 3042.00]
Inp	3042.00		NIST
Inp	3042.00		NIST
Tboil	1001.42	K	Joback Calculated Property
Tc	1249.54	K	Joback Calculated Property
Tfus	654.70	K	Joback Calculated Property
Vc	1.008	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[818.60; 856.92]	J/mol×K	[1001.42; 1249.54]
Cp,gas	818.60	J/mol×K	1001.42	Joback Calculated Property
Cp,gas	828.45	J/mol×K	1042.77	Joback Calculated Property
Cp,gas	836.86	J/mol×K	1084.13	Joback Calculated Property
Cp,gas	843.86	J/mol×K	1125.48	Joback Calculated Property
Cp,gas	849.51	J/mol×K	1166.83	Joback Calculated Property
Cp,gas	853.85	J/mol×K	1208.19	Joback Calculated Property
Cp,gas	856.92	J/mol×K	1249.54	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, isobutyl 4-nitrobenzyl ester.

Sources

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

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