Chemical Properties of Benzoic acid, 4-nitro-, ethyl ester (CAS 99-77-4)

InChI

InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3

InChI Key

PHWSCBWNPZDYRI-UHFFFAOYSA-N

Formula

C9H9NO4

SMILES

CCOC(=O)c1ccc([N+](=O)[O-])cc1

Molecular Weight¹

195.17

CAS

99-77-4

Other Names

• 4-(Ethoxycarbonyl)nitrobenzene
• 4-Nitrobenzoic acid ethyl ester
• Benzoic acid, p-nitro-, ethyl ester
• Ethyl 4-nitrobenzoate
• Ethyl nitrobenzoate, para ester
• Ethyl p-nitrobenzoate
• Ethyl para-nitrobenzoate
• NSC 6763
• p-Nitrobenzoic acid, ethyl ester

• 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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6345		Relay (1.0) Calculated Property
ΔfH°gas	-315.71	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.45	kJ/mol	Joback Calculated Property
ΔvapH°	87.34	kJ/mol	Relay (1.0) Calculated Property
IE	9.90	eV	Relay (1.0) Calculated Property
log10WS	-3.22		Relay (1.0) Calculated Property
logPoct/wat	1.772		Crippen Calculated Property
McVol	138.770	ml/mol	McGowan Calculated Property
Pc	3269.04	kPa	Joback Calculated Property
Inp	[1491.00; 1527.00]
Inp	1500.00		NIST
Inp	1501.00		NIST
Inp	1511.00		NIST
Inp	1522.00		NIST
Inp	1527.00		NIST
Inp	1501.00		NIST
Inp	1501.00		NIST
Inp	1521.00		NIST
Inp	1497.00		NIST
Inp	1491.00		NIST
Inp	1501.00		NIST
Inp	1491.00		NIST
Inp	1501.00		NIST
Ip	[2275.00; 2351.00]
Ip	2298.00		NIST
Ip	2334.00		NIST
Ip	2343.00		NIST
Ip	2307.00		NIST
Ip	2326.00		NIST
Ip	2351.00		NIST
Ip	2280.00		NIST
Ip	2275.00		NIST
Ip	2280.00		NIST
Tboil	557.76	K	Relay (1.0) Calculated Property
Tc	780.90	K	Relay (1.0) Calculated Property
Tfus	330.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation 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	[185.21; 416.42]	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			6.00100e+00
Coefficient B			7.64980e-01
Coefficient C			-4.13760e-04
Coefficient D			5.92000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	185.21	J/mol×K	273.00	Calculated Property
Cp,gas	227.47	J/mol×K	353.78	Calculated Property
Cp,gas	265.15	J/mol×K	434.56	Calculated Property
Cp,gas	298.44	J/mol×K	515.33	Calculated Property
Cp,gas	327.53	J/mol×K	596.11	Calculated Property
Cp,gas	352.59	J/mol×K	676.89	Calculated Property
Cp,gas	373.83	J/mol×K	757.67	Calculated Property
Cp,gas	391.42	J/mol×K	838.44	Calculated Property
Cp,gas	405.55	J/mol×K	919.22	Calculated Property
Cp,gas	416.42	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
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