Chemical Properties of 4-Nitrobenzoic acid, 2-isopropoxyphenyl ester

InChI

InChI=1S/C16H15NO5/c1-11(2)21-14-5-3-4-6-15(14)22-16(18)12-7-9-13(10-8-12)17(19)20/h3-11H,1-2H3

InChI Key

QBOHGJVUEGQPDY-UHFFFAOYSA-N

Formula

C16H15NO5

SMILES

CC(C)Oc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1

Molecular Weight¹

301.29

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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.
• 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	0.8093		Relay (1.0) Calculated Property
ΔfG°	-16.41	kJ/mol	Joback Calculated Property
ΔfH°gas	-366.76	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.31	kJ/mol	Joback Calculated Property
ΔvapH°	107.84	kJ/mol	Relay (1.0) Calculated Property
IE	8.76	eV	Relay (1.0) Calculated Property
log10WS	-4.11		Relay (1.0) Calculated Property
logPoct/wat	3.601		Crippen Calculated Property
McVol	219.510	ml/mol	McGowan Calculated Property
Pc	2327.03	kPa	Joback Calculated Property
Inp	[2221.00; 2221.00]
Inp	2221.00		NIST
Inp	2221.00		NIST
Tboil	627.65	K	Relay (1.0) Calculated Property
Tc	918.21	K	Relay (1.0) Calculated Property
Tfus	365.92	K	Relay (1.0) Calculated Property
Vc	0.792	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[643.47; 695.70]	J/mol×K	[878.91; 1131.32]
Cp,gas	643.47	J/mol×K	878.91	Joback Calculated Property
Cp,gas	655.52	J/mol×K	920.98	Joback Calculated Property
Cp,gas	666.19	J/mol×K	963.05	Joback Calculated Property
Cp,gas	675.50	J/mol×K	1005.12	Joback Calculated Property
Cp,gas	683.50	J/mol×K	1047.19	Joback Calculated Property
Cp,gas	690.22	J/mol×K	1089.25	Joback Calculated Property
Cp,gas	695.70	J/mol×K	1131.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Nitrobenzoic acid, 2-isopropoxyphenyl ester.

Sources

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

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