Chemical Properties of 3-Methylbutan-2-yl 3,5-dinitrobenzoate

InChI

InChI=1S/C12H14N2O6/c1-7(2)8(3)20-12(15)9-4-10(13(16)17)6-11(5-9)14(18)19/h4-8H,1-3H3

InChI Key

XOORMJSSSMWQQQ-UHFFFAOYSA-N

Formula

C12H14N2O6

SMILES

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

Molecular Weight¹

282.25

Other Names

• Benzoic acid, 3,5-dinitro, 1,2-dimethylpropyl ester

• 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	-376.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.14	kJ/mol	Joback Calculated Property
ΔvapH°	89.81	kJ/mol	Relay (1.0) Calculated Property
IE	10.26	eV	Relay (1.0) Calculated Property
log10WS	-3.94		Relay (1.0) Calculated Property
logPoct/wat	2.704		Crippen Calculated Property
McVol	198.460	ml/mol	McGowan Calculated Property
Inp	[1933.00; 1955.00]
Inp	1933.00		NIST
Inp	1940.00		NIST
Inp	1955.00		NIST
Inp	1953.00		NIST
Inp	1933.00		NIST
I	[2790.00; 2827.00]
I	2790.00		NIST
I	2805.00		NIST
I	2827.00		NIST
I	2806.00		NIST
Tboil	581.53	K	Relay (1.0) Calculated Property
Tfus	331.50	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[586.98; 632.82]	J/mol×K	[871.82; 1124.89]
Cp,gas	586.98	J/mol×K	871.82	Joback Calculated Property
Cp,gas	597.61	J/mol×K	914.00	Joback Calculated Property
Cp,gas	606.99	J/mol×K	956.18	Joback Calculated Property
Cp,gas	615.17	J/mol×K	998.36	Joback Calculated Property
Cp,gas	622.17	J/mol×K	1040.53	Joback Calculated Property
Cp,gas	628.04	J/mol×K	1082.71	Joback Calculated Property
Cp,gas	632.82	J/mol×K	1124.89	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Methylbutan-2-yl 3,5-dinitrobenzoate.

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

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