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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8067		Relay (1.0) Calculated Property
ΔfG°	-24.39	kJ/mol	Joback Calculated Property
ΔfH°gas	-376.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.56	kJ/mol	Joback Calculated Property
ΔvapH°	89.10	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
Pc	2543.05	kPa	Joback 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
Tc	867.75	K	Relay (1.0) Calculated Property
Tfus	336.72	K	Relay (1.0) Calculated Property
Vc	0.693	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[589.74; 636.29]	J/mol×K	[889.69; 1143.97]
Cp,gas	589.74	J/mol×K	889.69	Joback Calculated Property
Cp,gas	600.34	J/mol×K	932.07	Joback Calculated Property
Cp,gas	609.75	J/mol×K	974.45	Joback Calculated Property
Cp,gas	618.02	J/mol×K	1016.83	Joback Calculated Property
Cp,gas	625.17	J/mol×K	1059.21	Joback Calculated Property
Cp,gas	631.25	J/mol×K	1101.59	Joback Calculated Property
Cp,gas	636.29	J/mol×K	1143.97	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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