Chemical Properties of Benzenebutanoic acid, 4-nitro-, methyl ester

InChI

InChI=1S/C11H13NO4/c1-16-11(13)4-2-3-9-5-7-10(8-6-9)12(14)15/h5-8H,2-4H2,1H3

InChI Key

IIDUVWAKHMUVPN-UHFFFAOYSA-N

Formula

C11H13NO4

SMILES

COC(=O)CCCc1ccc([N+](=O)[O-])cc1

Molecular Weight¹

223.23

Other Names

• Butyric acid, 4-(p-nitrophenyl)-, methyl ester
• Methyl 4-(4-nitrophenyl)butanoate
• 4-(4-Nitrophenyl)butanoic acid methyl 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).
• P_c : Critical Pressure (kPa).
• 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	-329.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.63	kJ/mol	Joback Calculated Property
ΔvapH°	95.02	kJ/mol	Relay (1.0) Calculated Property
IE	[8.90; 9.30]	eV
IE	9.30 ± 0.20	eV	NIST
IE	8.90 ± 0.30	eV	NIST
log10WS	-3.17		Relay (1.0) Calculated Property
logPoct/wat	2.091		Crippen Calculated Property
McVol	166.950	ml/mol	McGowan Calculated Property
Pc	2654.29	kPa	Joback Calculated Property
Tboil	580.61	K	Relay (1.0) Calculated Property
Tfus	306.40	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[442.65; 505.92]	J/mol×K	[693.00; 924.02]
Cp,gas	442.65	J/mol×K	693.00	Joback Calculated Property
Cp,gas	455.62	J/mol×K	731.50	Joback Calculated Property
Cp,gas	467.59	J/mol×K	770.01	Joback Calculated Property
Cp,gas	478.57	J/mol×K	808.51	Joback Calculated Property
Cp,gas	488.60	J/mol×K	847.01	Joback Calculated Property
Cp,gas	497.71	J/mol×K	885.52	Joback Calculated Property
Cp,gas	505.92	J/mol×K	924.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to Benzenebutanoic acid, 4-nitro-, methyl 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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