Chemical Properties of Phthalic acid, 3,5-dinitro-4-methylbenzyl ethyl ester

InChI

InChI=1S/C18H16N2O8/c1-3-27-17(21)13-6-4-5-7-14(13)18(22)28-10-12-8-15(19(23)24)11(2)16(9-12)20(25)26/h4-9H,3,10H2,1-2H3

InChI Key

UMCIBIMLRJDHCU-UHFFFAOYSA-N

Formula

C18H16N2O8

SMILES

CCOC(=O)c1ccccc1C(=O)OCc1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1

Molecular Weight¹

388.33

• 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	1.0439		Relay (1.0) Calculated Property
ΔfG°	-109.76	kJ/mol	Joback Calculated Property
ΔfH°gas	-564.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	57.20	kJ/mol	Joback Calculated Property
ΔvapH°	115.20	kJ/mol	Relay (1.0) Calculated Property
IE	9.36	eV	Relay (1.0) Calculated Property
log10WS	-5.07		Relay (1.0) Calculated Property
logPoct/wat	3.345		Crippen Calculated Property
McVol	266.680	ml/mol	McGowan Calculated Property
Pc	2014.51	kPa	Joback Calculated Property
Inp	[3027.00; 3027.00]
Inp	3027.00		NIST
Inp	3027.00		NIST
Tboil	665.44	K	Relay (1.0) Calculated Property
Tc	1000.59	K	Relay (1.0) Calculated Property
Tfus	339.46	K	Relay (1.0) Calculated Property
Vc	0.941	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[831.24; 839.54]	J/mol×K	[1140.78; 1408.95]
Cp,gas	831.24	J/mol×K	1140.78	Joback Calculated Property
Cp,gas	835.63	J/mol×K	1185.48	Joback Calculated Property
Cp,gas	838.39	J/mol×K	1230.17	Joback Calculated Property
Cp,gas	839.54	J/mol×K	1274.87	Joback Calculated Property
Cp,gas	839.11	J/mol×K	1319.56	Joback Calculated Property
Cp,gas	837.15	J/mol×K	1364.26	Joback Calculated Property
Cp,gas	833.69	J/mol×K	1408.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to Phthalic acid, 3,5-dinitro-4-methylbenzyl ethyl 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.