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

InChI

InChI=1S/C22H25NO6/c1-3-4-5-6-13-28-21(24)18-8-10-19(11-9-18)22(25)29-15-17-7-12-20(23(26)27)16(2)14-17/h7-12,14H,3-6,13,15H2,1-2H3

InChI Key

AAWPCUKEQQOBMC-UHFFFAOYSA-N

Formula

C22H25NO6

SMILES

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

Molecular Weight¹

399.44

• 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°	-102.00	kJ/mol	Joback Calculated Property
ΔfH°gas	-559.12	kJ/mol	Joback Calculated Property
ΔfusH°	56.59	kJ/mol	Joback Calculated Property
ΔvapH°	106.01	kJ/mol	Joback Calculated Property
log10WS	-7.29		Crippen Calculated Property
logPoct/wat	4.997		Crippen Calculated Property
McVol	305.620	ml/mol	McGowan Calculated Property
Pc	1469.10	kPa	Joback Calculated Property
Inp	[2887.00; 2887.00]
Inp	2887.00		NIST
Inp	2887.00		NIST
Tboil	1075.48	K	Joback Calculated Property
Tc	1322.27	K	Joback Calculated Property
Tfus	716.03	K	Joback Calculated Property
Vc	1.181	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[991.18; 1026.61]	J/mol×K	[1075.48; 1322.27]
Cp,gas	991.18	J/mol×K	1075.48	Joback Calculated Property
Cp,gas	1000.77	J/mol×K	1116.61	Joback Calculated Property
Cp,gas	1008.81	J/mol×K	1157.74	Joback Calculated Property
Cp,gas	1015.37	J/mol×K	1198.87	Joback Calculated Property
Cp,gas	1020.49	J/mol×K	1240.00	Joback Calculated Property
Cp,gas	1024.22	J/mol×K	1281.14	Joback Calculated Property
Cp,gas	1026.61	J/mol×K	1322.27	Joback Calculated Property

Similar Compounds

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

Sources

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

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