Chemical Properties of Succinic acid, 3,5-dinitrobenzyl ethyl ester

InChI

InChI=1S/C13H14N2O8/c1-2-22-12(16)3-4-13(17)23-8-9-5-10(14(18)19)7-11(6-9)15(20)21/h5-7H,2-4,8H2,1H3

InChI Key

ARJZQKPMMNDTOX-UHFFFAOYSA-N

Formula

C13H14N2O8

SMILES

CCOC(=O)CCC(=O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Molecular Weight¹

326.26

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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
ΔfusH°	54.15	kJ/mol	Joback Calculated Property
IE	10.05	eV	Relay (1.0) Calculated Property
log10WS	-3.58		Relay (1.0) Calculated Property
logPoct/wat	1.889		Crippen Calculated Property
McVol	219.990	ml/mol	McGowan Calculated Property
Pc	2202.08	kPa	Joback Calculated Property
Inp	[2475.00; 2475.00]
Inp	2475.00		NIST
Inp	2475.00		NIST
Tboil	612.50	K	Relay (1.0) Calculated Property
Tc	896.09	K	Relay (1.0) Calculated Property
Tfus	338.47	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[316.12; 674.08]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			4.75640e+01
Coefficient B			1.13004e+00
Coefficient C			-5.48120e-04
Coefficient D			4.46000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	316.12	J/mol×K	273.00	Calculated Property
Cp,gas	380.72	J/mol×K	353.78	Calculated Property
Cp,gas	438.78	J/mol×K	434.56	Calculated Property
Cp,gas	490.45	J/mol×K	515.33	Calculated Property
Cp,gas	535.87	J/mol×K	596.11	Calculated Property
Cp,gas	575.17	J/mol×K	676.89	Calculated Property
Cp,gas	608.50	J/mol×K	757.67	Calculated Property
Cp,gas	636.01	J/mol×K	838.44	Calculated Property
Cp,gas	657.82	J/mol×K	919.22	Calculated Property
Cp,gas	674.08	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Succinic acid, 3,5-dinitrobenzyl 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.
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