Chemical Properties of Ethyl 3,5-dinitrobenzoate (CAS 618-71-3)

InChI

InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3

InChI Key

IBQREHJPMPCXQA-UHFFFAOYSA-N

Formula

C9H8N2O6

SMILES

CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Molecular Weight¹

240.17

CAS

618-71-3

Other Names

• Benzoic acid, 3,5-dinitro-, ethyl ester

• ω : Acentric Factor.
• 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).
• 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.
• I_p : 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	0.7650		Relay (1.0) Calculated Property
ΔfH°gas	-299.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.42	kJ/mol	Joback Calculated Property
ΔvapH°	88.44	kJ/mol	Relay (1.0) Calculated Property
IE	10.40	eV	Relay (1.0) Calculated Property
log10WS	-3.46		Relay (1.0) Calculated Property
logPoct/wat	1.680		Crippen Calculated Property
McVol	156.190	ml/mol	McGowan Calculated Property
Pc	3257.86	kPa	Joback Calculated Property
Inp	[1752.00; 1833.00]
Inp	1757.00		NIST
Inp	1760.00		NIST
Inp	1767.00		NIST
Inp	1781.00		NIST
Inp	1810.00		NIST
Inp	1752.00		NIST
Inp	1762.00		NIST
Inp	1777.00		NIST
Inp	1755.00		NIST
Inp	Outlier 1833.00		NIST
Inp	1761.00		NIST
Inp	1752.00		NIST
Inp	Outlier 1833.00		NIST
Inp	1761.00		NIST
Inp	1757.00		NIST
Inp	1752.00		NIST
Ip	[2739.00; 2792.00]
Ip	2739.00		NIST
Ip	2764.00		NIST
Ip	2781.00		NIST
Ip	2753.00		NIST
Ip	2774.00		NIST
Ip	2792.00		NIST
Ip	2753.00		NIST
Ip	2749.00		NIST
Ip	2739.00		NIST
Ip	2792.00		NIST
Ip	2753.00		NIST
Tboil	570.07	K	Relay (1.0) Calculated Property
Tc	843.67	K	Relay (1.0) Calculated Property
Tfus	366.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[214.93; 459.61]	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			2.57910e+01
Coefficient B			8.04840e-01
Coefficient C			-4.25120e-04
Coefficient D			5.41000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	214.93	J/mol×K	273.00	Calculated Property
Cp,gas	259.71	J/mol×K	353.78	Calculated Property
Cp,gas	299.70	J/mol×K	434.56	Calculated Property
Cp,gas	335.06	J/mol×K	515.33	Calculated Property
Cp,gas	365.96	J/mol×K	596.11	Calculated Property
Cp,gas	392.58	J/mol×K	676.89	Calculated Property
Cp,gas	415.08	J/mol×K	757.67	Calculated Property
Cp,gas	433.64	J/mol×K	838.44	Calculated Property
Cp,gas	448.42	J/mol×K	919.22	Calculated Property
Cp,gas	459.61	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Ethyl 3,5-dinitrobenzoate.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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