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

InChI

InChI=1S/C20H21NO6/c1-13(2)11-26-19(22)16-5-7-17(8-6-16)20(23)27-12-15-4-9-18(21(24)25)14(3)10-15/h4-10,13H,11-12H2,1-3H3

InChI Key

BUPQUVKASKKNIF-UHFFFAOYSA-N

Formula

C20H21NO6

SMILES

Cc1cc(COC(=O)c2ccc(C(=O)OCC(C)C)cc2)ccc1[N+](=O)[O-]

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	0.9869		Relay (1.0) Calculated Property
ΔfG°	-121.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-617.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	47.88	kJ/mol	Joback Calculated Property
ΔvapH°	113.77	kJ/mol	Relay (1.0) Calculated Property
IE	9.20	eV	Relay (1.0) Calculated Property
log10WS	-5.48		Relay (1.0) Calculated Property
logPoct/wat	4.073		Crippen Calculated Property
McVol	277.440	ml/mol	McGowan Calculated Property
Pc	1723.16	kPa	Joback Calculated Property
Inp	[3085.00; 3085.00]
Inp	3085.00		NIST
Inp	3085.00		NIST
Tboil	675.56	K	Relay (1.0) Calculated Property
Tc	962.96	K	Relay (1.0) Calculated Property
Tfus	315.83	K	Relay (1.0) Calculated Property
Vc	1.000	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[874.56; 910.57]	J/mol×K	[1029.28; 1276.97]
Cp,gas	874.56	J/mol×K	1029.28	Joback Calculated Property
Cp,gas	884.21	J/mol×K	1070.56	Joback Calculated Property
Cp,gas	892.35	J/mol×K	1111.84	Joback Calculated Property
Cp,gas	899.01	J/mol×K	1153.13	Joback Calculated Property
Cp,gas	904.24	J/mol×K	1194.41	Joback Calculated Property
Cp,gas	908.08	J/mol×K	1235.69	Joback Calculated Property
Cp,gas	910.57	J/mol×K	1276.97	Joback Calculated Property

Similar Compounds

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

Sources

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

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