Chemical Properties of Benzoic acid, 3,5-dinitro, 1-methylethyl ester

InChI

InChI=1S/C10H10N2O6/c1-6(2)18-10(13)7-3-8(11(14)15)5-9(4-7)12(16)17/h3-6H,1-2H3

InChI Key

FAYNAMQMBONHIQ-UHFFFAOYSA-N

Formula

C10H10N2O6

SMILES

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

Molecular Weight¹

254.20

• 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_p : 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	-331.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.49	kJ/mol	Joback Calculated Property
ΔvapH°	88.07	kJ/mol	Relay (1.0) Calculated Property
IE	10.32	eV	Relay (1.0) Calculated Property
log10WS	-3.45		Relay (1.0) Calculated Property
logPoct/wat	2.068		Crippen Calculated Property
McVol	170.280	ml/mol	McGowan Calculated Property
Inp	[1783.00; 1800.00]
Inp	1783.00		NIST
Inp	1788.00		NIST
Inp	Outlier 1800.00		NIST
Inp	1785.00		NIST
Inp	1785.00		NIST
Inp	1783.00		NIST
Ip	[2738.00; 2781.00]
Ip	2738.00		NIST
Ip	2759.00		NIST
Ip	2781.00		NIST
Ip	2746.00		NIST
Ip	2738.00		NIST
Ip	2746.00		NIST
Tboil	562.99	K	Relay (1.0) Calculated Property
Tfus	336.11	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	[235.83; 511.74]	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			2.32000e+01
Coefficient B			9.05760e-01
Coefficient C			-4.82720e-04
Coefficient D			6.55000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	235.83	J/mol×K	273.00	Calculated Property
Cp,gas	286.12	J/mol×K	353.78	Calculated Property
Cp,gas	331.02	J/mol×K	434.56	Calculated Property
Cp,gas	370.74	J/mol×K	515.33	Calculated Property
Cp,gas	405.47	J/mol×K	596.11	Calculated Property
Cp,gas	435.44	J/mol×K	676.89	Calculated Property
Cp,gas	460.84	J/mol×K	757.67	Calculated Property
Cp,gas	481.89	J/mol×K	838.44	Calculated Property
Cp,gas	498.79	J/mol×K	919.22	Calculated Property
Cp,gas	511.74	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 3,5-dinitro, 1-methylethyl 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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