Chemical Properties of Terephthalic acid, isobutyl 2-(4-nitrophenoxy)ethyl ester

InChI

InChI=1S/C20H21NO7/c1-14(2)13-28-20(23)16-5-3-15(4-6-16)19(22)27-12-11-26-18-9-7-17(8-10-18)21(24)25/h3-10,14H,11-13H2,1-2H3

InChI Key

QTANQCCZELAGTJ-UHFFFAOYSA-N

Formula

C20H21NO7

SMILES

CC(C)COC(=O)c1ccc(C(=O)OCCOc2ccc([N+](=O)[O-])cc2)cc1

Molecular Weight¹

387.38

• 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	1.0577		Relay (1.0) Calculated Property
ΔfG°	-216.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-744.61	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.46	kJ/mol	Joback Calculated Property
ΔvapH°	124.07	kJ/mol	Relay (1.0) Calculated Property
IE	9.04	eV	Relay (1.0) Calculated Property
log10WS	-5.53		Relay (1.0) Calculated Property
logPoct/wat	3.643		Crippen Calculated Property
McVol	283.310	ml/mol	McGowan Calculated Property
Pc	1720.31	kPa	Joback Calculated Property
Inp	[3289.00; 3289.00]
Inp	3289.00		NIST
Inp	3289.00		NIST
Tboil	700.40	K	Relay (1.0) Calculated Property
Tc	964.08	K	Relay (1.0) Calculated Property
Tfus	360.19	K	Relay (1.0) Calculated Property
Vc	1.025	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[900.01; 926.43]	J/mol×K	[1046.72; 1293.83]
Cp,gas	900.01	J/mol×K	1046.72	Joback Calculated Property
Cp,gas	908.49	J/mol×K	1087.90	Joback Calculated Property
Cp,gas	915.31	J/mol×K	1129.09	Joback Calculated Property
Cp,gas	920.49	J/mol×K	1170.27	Joback Calculated Property
Cp,gas	924.04	J/mol×K	1211.46	Joback Calculated Property
Cp,gas	926.02	J/mol×K	1252.64	Joback Calculated Property
Cp,gas	926.43	J/mol×K	1293.83	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, isobutyl 2-(4-nitrophenoxy)ethyl ester.

Sources

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

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