Chemical Properties of Succinic acid, di(3-methyl-2-nitrobenzyl) ester

InChI

InChI=1S/C20H20N2O8/c1-13-5-3-7-15(19(13)21(25)26)11-29-17(23)9-10-18(24)30-12-16-8-4-6-14(2)20(16)22(27)28/h3-8H,9-12H2,1-2H3

InChI Key

MPXCLMFBDWIRGZ-UHFFFAOYSA-N

Formula

C20H20N2O8

SMILES

Cc1cccc(COC(=O)CCC(=O)OCc2cccc(C)c2[N+](=O)[O-])c1[N+](=O)[O-]

Molecular Weight¹

416.38

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-593.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	65.54	kJ/mol	Joback Calculated Property
ΔvapH°	125.53	kJ/mol	Relay (1.0) Calculated Property
IE	9.01	eV	Relay (1.0) Calculated Property
logPoct/wat	3.687		Crippen Calculated Property
McVol	294.860	ml/mol	McGowan Calculated Property
Inp	[3198.00; 3198.00]
Inp	3198.00		NIST
Inp	3198.00		NIST
Tfus	382.28	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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	[935.48; 944.11]	J/mol×K	[1150.60; 1414.91]
Cp,gas	937.82	J/mol×K	1150.60	Joback Calculated Property
Cp,gas	941.66	J/mol×K	1194.65	Joback Calculated Property
Cp,gas	943.74	J/mol×K	1238.70	Joback Calculated Property
Cp,gas	944.11	J/mol×K	1282.76	Joback Calculated Property
Cp,gas	942.82	J/mol×K	1326.81	Joback Calculated Property
Cp,gas	939.93	J/mol×K	1370.86	Joback Calculated Property
Cp,gas	935.48	J/mol×K	1414.91	Joback Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, di(3-methyl-2-nitrobenzyl) ester.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.