Chemical Properties of 4-Nitrobenzoic acid, 2-butyl ester (CAS 39994-84-8)

InChI

InChI=1S/C11H13NO4/c1-3-8(2)16-11(13)9-4-6-10(7-5-9)12(14)15/h4-8H,3H2,1-2H3

InChI Key

OQECQIDEZLGVDR-UHFFFAOYSA-N

Formula

C11H13NO4

SMILES

CCC(C)OC(=O)c1ccc([N+](=O)[O-])cc1

Molecular Weight¹

223.23

CAS

39994-84-8

Other Names

• Benzoic acid, 4-nitro, 1-methylpropyl ester
• Benzoic acid, 4-nitro, 1-methylpropyll 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	-368.19	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.11	kJ/mol	Joback Calculated Property
ΔvapH°	86.95	kJ/mol	Relay (1.0) Calculated Property
IE	9.84	eV	Relay (1.0) Calculated Property
log10WS	-3.52		Relay (1.0) Calculated Property
logPoct/wat	2.550		Crippen Calculated Property
McVol	166.950	ml/mol	McGowan Calculated Property
Inp	[1628.00; 1652.00]
Inp	1633.00		NIST
Inp	1634.00		NIST
Inp	1652.00		NIST
Inp	1628.00		NIST
I	[2353.00; 2413.00]
I	2368.00		NIST
I	2382.00		NIST
I	2413.00		NIST
I	2353.00		NIST
I	2353.00		NIST
Tboil	564.87	K	Relay (1.0) Calculated Property
Tfus	303.79	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	[227.32; 520.14]	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			2.50100e+00
Coefficient B			9.60900e-01
Coefficient C			-5.25760e-04
Coefficient D			8.25000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	227.32	J/mol×K	273.00	Calculated Property
Cp,gas	280.30	J/mol×K	353.78	Calculated Property
Cp,gas	327.55	J/mol×K	434.56	Calculated Property
Cp,gas	369.35	J/mol×K	515.33	Calculated Property
Cp,gas	405.95	J/mol×K	596.11	Calculated Property
Cp,gas	437.62	J/mol×K	676.89	Calculated Property
Cp,gas	464.61	J/mol×K	757.67	Calculated Property
Cp,gas	487.19	J/mol×K	838.44	Calculated Property
Cp,gas	505.61	J/mol×K	919.22	Calculated Property
Cp,gas	520.14	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Nitrobenzoic acid, 2-butyl 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.
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