Chemical Properties of 4-Butylbenzoic acid, 4-nitrophenyl ester

InChI

InChI=1S/C17H17NO4/c1-2-3-4-13-5-7-14(8-6-13)17(19)22-16-11-9-15(10-12-16)18(20)21/h5-12H,2-4H2,1H3

InChI Key

VVCMTMMBNVKTTG-UHFFFAOYSA-N

Formula

C17H17NO4

SMILES

CCCCc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1

Molecular Weight¹

299.32

• 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).
• 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
ΔfG°	99.45	kJ/mol	Joback Calculated Property
ΔfH°gas	-199.65	kJ/mol	Joback Calculated Property
ΔfusH°	41.24	kJ/mol	Joback Calculated Property
ΔvapH°	85.06	kJ/mol	Joback Calculated Property
log10WS	-5.85		Crippen Calculated Property
logPoct/wat	4.157		Crippen Calculated Property
McVol	227.730	ml/mol	McGowan Calculated Property
Pc	2143.35	kPa	Joback Calculated Property
Inp	[2526.00; 2526.00]
Inp	2526.00		NIST
Inp	2526.00		NIST
Tboil	879.81	K	Joback Calculated Property
Tc	1127.16	K	Joback Calculated Property
Tfus	575.00	K	Joback Calculated Property
Vc	0.877	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[673.21; 732.29]	J/mol×K	[879.81; 1127.16]
Cp,gas	673.21	J/mol×K	879.81	Joback Calculated Property
Cp,gas	685.98	J/mol×K	921.04	Joback Calculated Property
Cp,gas	697.49	J/mol×K	962.26	Joback Calculated Property
Cp,gas	707.82	J/mol×K	1003.49	Joback Calculated Property
Cp,gas	717.02	J/mol×K	1044.71	Joback Calculated Property
Cp,gas	725.16	J/mol×K	1085.94	Joback Calculated Property
Cp,gas	732.29	J/mol×K	1127.16	Joback Calculated Property

Similar Compounds

Find more compounds similar to 4-Butylbenzoic acid, 4-nitrophenyl ester.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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