Chemical Properties of Benzoic acid, 3,5-dinitro, 2-methylpropyl ester

InChI

InChI=1S/C11H12N2O6/c1-7(2)6-19-11(14)8-3-9(12(15)16)5-10(4-8)13(17)18/h3-5,7H,6H2,1-2H3

InChI Key

BIDNGDDDZYVORY-UHFFFAOYSA-N

Formula

C11H12N2O6

SMILES

CC(C)COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

Molecular Weight¹

268.22

• 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).
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-348.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	41.08	kJ/mol	Joback Calculated Property
ΔvapH°	88.20	kJ/mol	Relay (1.0) Calculated Property
IE	10.38	eV	Relay (1.0) Calculated Property
log10WS	-4.07		Relay (1.0) Calculated Property
logPoct/wat	2.316		Crippen Calculated Property
McVol	184.370	ml/mol	McGowan Calculated Property
Inp	[1889.00; 1983.00]
Inp	1889.00		NIST
Inp	1897.00		NIST
Inp	1910.00		NIST
Inp	Outlier 1983.00		NIST
Inp	1903.00		NIST
Inp	1903.00		NIST
I	[2788.00; 2825.00]
I	2788.00		NIST
I	2804.00		NIST
I	2825.00		NIST
I	2805.00		NIST
Tboil	584.10	K	Relay (1.0) Calculated Property
Tfus	331.77	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[257.04; 563.33]	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			2.22910e+01
Coefficient B			1.00076e+00
Coefficient C			-5.37120e-04
Coefficient D			7.74000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.04	J/mol×K	273.00	Calculated Property
Cp,gas	312.54	J/mol×K	353.78	Calculated Property
Cp,gas	362.10	J/mol×K	434.56	Calculated Property
Cp,gas	405.97	J/mol×K	515.33	Calculated Property
Cp,gas	444.39	J/mol×K	596.11	Calculated Property
Cp,gas	477.60	J/mol×K	676.89	Calculated Property
Cp,gas	505.86	J/mol×K	757.67	Calculated Property
Cp,gas	529.40	J/mol×K	838.44	Calculated Property
Cp,gas	548.48	J/mol×K	919.22	Calculated Property
Cp,gas	563.33	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3,5-dinitro, 2-methylpropyl 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
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