Chemical Properties of butyl 3,5-dinitrobenzoate

InChI

InChI=1S/C11H12N2O6/c1-2-3-4-19-11(14)8-5-9(12(15)16)7-10(6-8)13(17)18/h5-7H,2-4H2,1H3

InChI Key

LDMPZJOBKLVTKW-UHFFFAOYSA-N

Formula

C11H12N2O6

SMILES

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

Molecular Weight¹

268.22

• 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 : 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	0.8580		Relay (1.0) Calculated Property
ΔfH°gas	-331.80	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.60	kJ/mol	Joback Calculated Property
ΔvapH°	90.33	kJ/mol	Relay (1.0) Calculated Property
IE	10.40	eV	Relay (1.0) Calculated Property
log10WS	-4.18		Relay (1.0) Calculated Property
logPoct/wat	2.460		Crippen Calculated Property
McVol	184.370	ml/mol	McGowan Calculated Property
Pc	2646.11	kPa	Joback Calculated Property
Inp	[1942.00; 1985.00]
Inp	1942.00		NIST
Inp	1950.00		NIST
Inp	1959.00		NIST
Inp	1975.00		NIST
Inp	1985.00		NIST
Inp	1957.00		NIST
Inp	1942.00		NIST
Inp	1957.00		NIST
I	[2873.00; 2915.00]
I	2873.00		NIST
I	2898.00		NIST
I	2915.00		NIST
I	2906.00		NIST
I	2906.00		NIST
I	2873.00		NIST
Tboil	581.79	K	Relay (1.0) Calculated Property
Tc	865.22	K	Relay (1.0) Calculated Property
Tfus	308.92	K	Relay (1.0) Calculated Property
Vc	0.657	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[257.36; 562.79]	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			2.39730e+01
Coefficient B			9.94840e-01
Coefficient C			-5.33920e-04
Coefficient D			7.79000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.36	J/mol×K	273.00	Calculated Property
Cp,gas	312.55	J/mol×K	353.78	Calculated Property
Cp,gas	361.85	J/mol×K	434.56	Calculated Property
Cp,gas	405.52	J/mol×K	515.33	Calculated Property
Cp,gas	443.78	J/mol×K	596.11	Calculated Property
Cp,gas	476.90	J/mol×K	676.89	Calculated Property
Cp,gas	505.11	J/mol×K	757.67	Calculated Property
Cp,gas	528.67	J/mol×K	838.44	Calculated Property
Cp,gas	547.81	J/mol×K	919.22	Calculated Property
Cp,gas	562.79	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• 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.
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