Chemical Properties of 4-Nitrobenzoic acid, octyl ester

InChI

InChI=1S/C15H21NO4/c1-2-3-4-5-6-7-12-20-15(17)13-8-10-14(11-9-13)16(18)19/h8-11H,2-7,12H2,1H3

InChI Key

WHZYPQVZYYTVFW-UHFFFAOYSA-N

Formula

C15H21NO4

SMILES

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

Molecular Weight¹

279.34

Other Names

• octyl 4-nitrobenzoate
• octyl p-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	0.8968		Relay (1.0) Calculated Property
ΔfH°gas	-431.74	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.99	kJ/mol	Joback Calculated Property
ΔvapH°	101.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.69	eV	Relay (1.0) Calculated Property
log10WS	-5.42		Relay (1.0) Calculated Property
logPoct/wat	4.112		Crippen Calculated Property
McVol	223.310	ml/mol	McGowan Calculated Property
Pc	1849.92	kPa	Joback Calculated Property
Inp	[2101.00; 2140.00]
Inp	2108.00		NIST
Inp	2101.00		NIST
Inp	2108.00		NIST
Inp	2120.00		NIST
Inp	2131.00		NIST
Inp	2140.00		NIST
Inp	2121.00		NIST
Ip	[2874.00; 2926.00]
Ip	2874.00		NIST
Ip	2874.00		NIST
Ip	2910.00		NIST
Ip	2926.00		NIST
Ip	2911.00		NIST
Ip	2874.00		NIST
Ip	2911.00		NIST
Tboil	606.25	K	Relay (1.0) Calculated Property
Tc	847.60	K	Relay (1.0) Calculated Property
Tfus	300.66	K	Relay (1.0) Calculated Property
Vc	0.825	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	[312.49; 725.97]	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			5.47000e-01
Coefficient B			1.33498e+00
Coefficient C			-7.40160e-04
Coefficient D			1.30600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	312.49	J/mol×K	273.00	Calculated Property
Cp,gas	385.98	J/mol×K	353.78	Calculated Property
Cp,gas	451.62	J/mol×K	434.56	Calculated Property
Cp,gas	509.82	J/mol×K	515.33	Calculated Property
Cp,gas	560.99	J/mol×K	596.11	Calculated Property
Cp,gas	605.56	J/mol×K	676.89	Calculated Property
Cp,gas	643.93	J/mol×K	757.67	Calculated Property
Cp,gas	676.51	J/mol×K	838.44	Calculated Property
Cp,gas	703.72	J/mol×K	919.22	Calculated Property
Cp,gas	725.97	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 4-Nitrobenzoic acid, octyl ester.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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