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

InChI

InChI=1S/C18H17NO6/c1-3-24-17(20)14-5-7-15(8-6-14)18(21)25-11-13-4-9-16(19(22)23)12(2)10-13/h4-10H,3,11H2,1-2H3

InChI Key

ZXLKLPJAXJEZLH-UHFFFAOYSA-N

Formula

C18H17NO6

SMILES

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

Molecular Weight¹

343.33

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9338		Relay (1.0) Calculated Property
ΔfusH°	49.39	kJ/mol	Joback Calculated Property
ΔvapH°	115.68	kJ/mol	Relay (1.0) Calculated Property
IE	9.16	eV	Relay (1.0) Calculated Property
log10WS	-4.98		Relay (1.0) Calculated Property
logPoct/wat	3.437		Crippen Calculated Property
McVol	249.260	ml/mol	McGowan Calculated Property
Pc	1878.90	kPa	Joback Calculated Property
Inp	[2972.00; 2972.00]
Inp	2972.00		NIST
Inp	2972.00		NIST
Tboil	661.20	K	Relay (1.0) Calculated Property
Tc	950.41	K	Relay (1.0) Calculated Property
Tfus	305.07	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[752.08; 788.60]	J/mol×K	[948.02; 1192.49]
Cp,gas	752.08	J/mol×K	948.02	Joback Calculated Property
Cp,gas	761.82	J/mol×K	988.77	Joback Calculated Property
Cp,gas	770.06	J/mol×K	1029.51	Joback Calculated Property
Cp,gas	776.82	J/mol×K	1070.26	Joback Calculated Property
Cp,gas	782.14	J/mol×K	1111.00	Joback Calculated Property
Cp,gas	786.05	J/mol×K	1151.75	Joback Calculated Property
Cp,gas	788.60	J/mol×K	1192.49	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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.
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