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

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

• 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).
• 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
I	[2275.00; 2351.00]
I	2298.00		NIST
I	2334.00		NIST
I	2343.00		NIST
I	2307.00		NIST
I	2326.00		NIST
I	2351.00		NIST
I	2280.00		NIST
I	2275.00		NIST
I	2280.00		NIST
Tboil	557.76	K	Relay (1.0) Calculated Property
Tc	780.90	K	Relay (1.0) Calculated Property
Tfus	331.79	K	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[343.85; 400.46]	J/mol×K	[647.24; 887.83]
Cp,gas	343.85	J/mol×K	647.24	Joback Calculated Property
Cp,gas	355.55	J/mol×K	687.34	Joback Calculated Property
Cp,gas	366.32	J/mol×K	727.44	Joback Calculated Property
Cp,gas	376.17	J/mol×K	767.54	Joback Calculated Property
Cp,gas	385.13	J/mol×K	807.63	Joback Calculated Property
Cp,gas	393.22	J/mol×K	847.73	Joback Calculated Property
Cp,gas	400.46	J/mol×K	887.83	Joback Calculated Property

Similar Compounds

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

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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