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

InChI

InChI=1S/C21H23NO6/c1-3-4-5-12-27-20(23)17-7-9-18(10-8-17)21(24)28-14-16-6-11-19(22(25)26)15(2)13-16/h6-11,13H,3-5,12,14H2,1-2H3

InChI Key

FXNNYSBTYNAFCT-UHFFFAOYSA-N

Formula

C21H23NO6

SMILES

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

Molecular Weight¹

385.41

• 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°	-110.42	kJ/mol	Joback Calculated Property
ΔfH°gas	-538.48	kJ/mol	Joback Calculated Property
ΔfusH°	54.00	kJ/mol	Joback Calculated Property
ΔvapH°	103.78	kJ/mol	Joback Calculated Property
log10WS	-6.87		Crippen Calculated Property
logPoct/wat	4.607		Crippen Calculated Property
McVol	291.530	ml/mol	McGowan Calculated Property
Pc	1583.49	kPa	Joback Calculated Property
Inp	[3299.00; 3299.00]
Inp	3299.00		NIST
Inp	3299.00		NIST
Tboil	1052.60	K	Joback Calculated Property
Tc	1298.25	K	Joback Calculated Property
Tfus	704.76	K	Joback Calculated Property
Vc	1.125	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[932.47; 968.60]	J/mol×K	[1052.60; 1298.25]
Cp,gas	932.47	J/mol×K	1052.60	Joback Calculated Property
Cp,gas	942.10	J/mol×K	1093.54	Joback Calculated Property
Cp,gas	950.22	J/mol×K	1134.48	Joback Calculated Property
Cp,gas	956.89	J/mol×K	1175.42	Joback Calculated Property
Cp,gas	962.15	J/mol×K	1216.37	Joback Calculated Property
Cp,gas	966.03	J/mol×K	1257.31	Joback Calculated Property
Cp,gas	968.60	J/mol×K	1298.25	Joback Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.