Chemical Properties of 4-Nitrobenzoic acid, pentyl ester

InChI

InChI=1S/C12H15NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h5-8H,2-4,9H2,1H3

InChI Key

BFKGHSXQYBELBN-UHFFFAOYSA-N

Formula

C12H15NO4

SMILES

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

Molecular Weight¹

237.26

Other Names

• Amyl p-nitrobenzoate
• pentyl 4-nitrobenzoate

• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7733		Relay (1.0) Calculated Property
ΔfH°gas	-366.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.22	kJ/mol	Joback Calculated Property
ΔvapH°	91.57	kJ/mol	Relay (1.0) Calculated Property
IE	9.80	eV	Relay (1.0) Calculated Property
log10WS	-4.35		Relay (1.0) Calculated Property
logPoct/wat	2.942		Crippen Calculated Property
McVol	181.040	ml/mol	McGowan Calculated Property
Pc	2410.00	kPa	Joback Calculated Property
Inp	[1799.00; 1839.00]
Inp	1799.00		NIST
Inp	1805.00		NIST
Inp	1817.00		NIST
Inp	1829.00		NIST
Inp	1839.00		NIST
Inp	1803.00		NIST
Inp	1799.00		NIST
Ip	[2572.00; 2620.00]
Ip	2572.00		NIST
Ip	2606.00		NIST
Ip	2620.00		NIST
Ip	2582.00		NIST
Ip	2572.00		NIST
Tboil	581.66	K	Relay (1.0) Calculated Property
Tc	818.11	K	Relay (1.0) Calculated Property
Tfus	303.45	K	Relay (1.0) Calculated Property
Vc	0.659	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[248.85; 571.19]	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			3.27400e+00
Coefficient B			1.04998e+00
Coefficient C			-5.76960e-04
Coefficient D			9.49000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	248.85	J/mol×K	273.00	Calculated Property
Cp,gas	306.72	J/mol×K	353.78	Calculated Property
Cp,gas	358.38	J/mol×K	434.56	Calculated Property
Cp,gas	404.13	J/mol×K	515.33	Calculated Property
Cp,gas	444.26	J/mol×K	596.11	Calculated Property
Cp,gas	479.07	J/mol×K	676.89	Calculated Property
Cp,gas	508.88	J/mol×K	757.67	Calculated Property
Cp,gas	533.96	J/mol×K	838.44	Calculated Property
Cp,gas	554.64	J/mol×K	919.22	Calculated Property
Cp,gas	571.19	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Nitrobenzoic acid, pentyl 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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