Chemical Properties of Benzoic acid, 4-nitro-, 1-methylethyl ester

InChI

InChI=1S/C10H11NO4/c1-7(2)15-10(12)8-3-5-9(6-4-8)11(13)14/h3-7H,1-2H3

InChI Key

JSZSPHFHMMXJEU-UHFFFAOYSA-N

Formula

C10H11NO4

SMILES

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

Molecular Weight¹

209.20

Other Names

• 4-Nitrobenzoic acid, isopropyl ester
• Isopropyl 4-nitrobenzoate
• Benzoic acid, 4-nitro, isopropyl 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	-342.90	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.52	kJ/mol	Joback Calculated Property
ΔvapH°	86.44	kJ/mol	Relay (1.0) Calculated Property
IE	9.83	eV	Relay (1.0) Calculated Property
log10WS	-3.26		Relay (1.0) Calculated Property
logPoct/wat	2.160		Crippen Calculated Property
McVol	152.860	ml/mol	McGowan Calculated Property
Inp	[1528.00; 1551.00]
Inp	1540.00		NIST
Inp	1536.00		NIST
Inp	1551.00		NIST
Inp	1528.00		NIST
Inp	1540.00		NIST
Inp	1540.00		NIST
I	[2256.00; 2339.00]
I	2287.00		NIST
I	2300.00		NIST
I	2339.00		NIST
I	2256.00		NIST
I	2256.00		NIST
Tboil	549.35	K	Relay (1.0) Calculated Property
Tfus	329.98	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	[206.11; 468.55]	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			3.41000e+00
Coefficient B			8.65900e-01
Coefficient C			-4.71360e-04
Coefficient D			7.06000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	206.11	J/mol×K	273.00	Calculated Property
Cp,gas	253.88	J/mol×K	353.78	Calculated Property
Cp,gas	296.47	J/mol×K	434.56	Calculated Property
Cp,gas	334.12	J/mol×K	515.33	Calculated Property
Cp,gas	367.04	J/mol×K	596.11	Calculated Property
Cp,gas	395.46	J/mol×K	676.89	Calculated Property
Cp,gas	419.59	J/mol×K	757.67	Calculated Property
Cp,gas	439.67	J/mol×K	838.44	Calculated Property
Cp,gas	455.92	J/mol×K	919.22	Calculated Property
Cp,gas	468.55	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzoic acid, 4-nitro-, 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.
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