Chemical Properties of Terephthalic acid, butyl 2-nitrobenzyl ester

InChI

InChI=1S/C19H19NO6/c1-2-3-12-25-18(21)14-8-10-15(11-9-14)19(22)26-13-16-6-4-5-7-17(16)20(23)24/h4-11H,2-3,12-13H2,1H3

InChI Key

RUUXLJBRPTXCDK-UHFFFAOYSA-N

Formula

C19H19NO6

SMILES

CCCCOC(=O)c1ccc(C(=O)OCc2ccccc2[N+](=O)[O-])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°	-117.63	kJ/mol	Joback Calculated Property
ΔfH°gas	-485.73	kJ/mol	Joback Calculated Property
ΔfusH°	49.20	kJ/mol	Joback Calculated Property
ΔvapH°	98.67	kJ/mol	Joback Calculated Property
log10WS	-5.97		Crippen Calculated Property
logPoct/wat	3.909		Crippen Calculated Property
McVol	263.350	ml/mol	McGowan Calculated Property
Pc	1880.53	kPa	Joback Calculated Property
Inp	[3063.00; 3063.00]
Inp	3063.00		NIST
Inp	3063.00		NIST
Tboil	1001.86	K	Joback Calculated Property
Tc	1247.36	K	Joback Calculated Property
Tfus	669.70	K	Joback Calculated Property
Vc	1.014	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[818.17; 857.04]	J/mol×K	[1001.86; 1247.36]
Cp,gas	818.17	J/mol×K	1001.86	Joback Calculated Property
Cp,gas	828.01	J/mol×K	1042.78	Joback Calculated Property
Cp,gas	836.44	J/mol×K	1083.69	Joback Calculated Property
Cp,gas	843.51	J/mol×K	1124.61	Joback Calculated Property
Cp,gas	849.27	J/mol×K	1165.52	Joback Calculated Property
Cp,gas	853.77	J/mol×K	1206.44	Joback Calculated Property
Cp,gas	857.04	J/mol×K	1247.36	Joback Calculated Property

Similar Compounds

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

Sources

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

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