Chemical Properties of Benzoic acid, 4-nitro-, methyl ester (CAS 619-50-1)

InChI

InChI=1S/C8H7NO4/c1-13-8(10)6-2-4-7(5-3-6)9(11)12/h2-5H,1H3

InChI Key

YOJAHJGBFDPSDI-UHFFFAOYSA-N

Formula

C8H7NO4

SMILES

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

Molecular Weight¹

181.15

CAS

619-50-1

Other Names

• 4-Nitrobenzoic acid methyl ester
• 4-methoxycarbonylnitrobenzene
• Benzoic acid, p-nitro-, methyl ester
• Methyl ester of 4-Nitrobenzoic acid
• methyl 4-nitrobenzoate
• methyl p-nitrobenzoate
• methyl para-nitrobenzoate
• p-Nitrobenzoic acid methyl ester

• ω : Acentric Factor.
• PAff : Proton affinity (kJ/mol).
• BasG : Gas basicity (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase 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	0.6033		Relay (1.0) Calculated Property
PAff	813.20	kJ/mol	NIST
BasG	782.30	kJ/mol	NIST
EA	[1.46; 1.47]	eV
EA	1.46 ± 0.09	eV	NIST
EA	1.47 ± 0.09	eV	NIST
ΔfH°gas	-287.00 ± 11.00	kJ/mol	NIST
ΔfH°liquid	-387.20 ± 1.30	kJ/mol	NIST
ΔfusH°	24.40	kJ/mol	Vapor Pressures of Four Methyl Esters of Substituted Benzoic Acids. The Intermolecular Hydrogen Bond OH...O
ΔvapH°	100.00 ± 10.00	kJ/mol	NIST
IE	9.70	eV	NIST
log10WS	-3.04		Aq. Solubility Prediction
logPoct/wat	1.381		Crippen Calculated Property
McVol	124.680	ml/mol	McGowan Calculated Property
Pc	3659.77	kPa	Joback Calculated Property
Inp	[1411.00; 1449.00]
Inp	1432.00		NIST
Inp	1427.00		NIST
Inp	1449.00		NIST
Inp	1440.00		NIST
Inp	1411.00		NIST
Inp	1423.00		NIST
Inp	1445.00		NIST
I	[2250.00; 2314.00]
I	2273.00		NIST
I	2314.00		NIST
I	2314.00		NIST
I	2250.00		NIST
I	2273.00		NIST
Tboil	543.64	K	Relay (1.0) Calculated Property
Tc	782.19	K	Relay (1.0) Calculated Property
Tfus	368.82	K	Aq. Solubility Prediction
Vc	0.447	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[296.64; 348.98]	J/mol×K	[624.36; 870.24]
Cp,gas	296.64	J/mol×K	624.36	Joback Calculated Property
Cp,gas	307.53	J/mol×K	665.34	Joback Calculated Property
Cp,gas	317.52	J/mol×K	706.32	Joback Calculated Property
Cp,gas	326.64	J/mol×K	747.30	Joback Calculated Property
Cp,gas	334.91	J/mol×K	788.28	Joback Calculated Property
Cp,gas	342.35	J/mol×K	829.26	Joback Calculated Property
Cp,gas	348.98	J/mol×K	870.24	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Vapor Pressures of Four Methyl Esters of Substituted Benzoic Acids. The Intermolecular Hydrogen Bond OH...O
• Joback Method
• Aqueous Solubility Prediction 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.
These property values are available through the Cheméo API. A free account gives you an access key.