Chemical Properties of Terephthalic acid, butyl 4-nitro-3-methylbenzyl ester

InChI

InChI=1S/C20H21NO6/c1-3-4-11-26-19(22)16-6-8-17(9-7-16)20(23)27-13-15-5-10-18(21(24)25)14(2)12-15/h5-10,12H,3-4,11,13H2,1-2H3

InChI Key

IZXQJWFMPNMJKA-UHFFFAOYSA-N

Formula

C20H21NO6

SMILES

CCCCOC(=O)c1ccc(C(=O)OCc2ccc([N+](=O)[O-])c(C)c2)cc1

Molecular Weight¹

371.38

• 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	1.0280		Relay (1.0) Calculated Property
ΔfG°	-118.84	kJ/mol	Joback Calculated Property
ΔfH°gas	-606.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.41	kJ/mol	Joback Calculated Property
ΔvapH°	117.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-5.57		Relay (1.0) Calculated Property
logPoct/wat	4.217		Crippen Calculated Property
McVol	277.440	ml/mol	McGowan Calculated Property
Pc	1711.78	kPa	Joback Calculated Property
Inp	[3193.00; 3193.00]
Inp	3193.00		NIST
Inp	3193.00		NIST
Tboil	673.62	K	Relay (1.0) Calculated Property
Tc	962.92	K	Relay (1.0) Calculated Property
Tfus	294.62	K	Relay (1.0) Calculated Property
Vc	1.003	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[874.20; 910.87]	J/mol×K	[1029.72; 1275.20]
Cp,gas	874.20	J/mol×K	1029.72	Joback Calculated Property
Cp,gas	883.85	J/mol×K	1070.63	Joback Calculated Property
Cp,gas	892.03	J/mol×K	1111.55	Joback Calculated Property
Cp,gas	898.79	J/mol×K	1152.46	Joback Calculated Property
Cp,gas	904.15	J/mol×K	1193.38	Joback Calculated Property
Cp,gas	908.17	J/mol×K	1234.29	Joback Calculated Property
Cp,gas	910.87	J/mol×K	1275.20	Joback Calculated Property

Similar Compounds

Find more compounds similar to Terephthalic acid, butyl 4-nitro-3-methylbenzyl ester.

Sources

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

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