Chemical Properties of Ibuprofen, hexadecyl ester

InChI

InChI=1S/C29H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-31-29(30)26(4)28-21-19-27(20-22-28)24-25(2)3/h19-22,25-26H,5-18,23-24H2,1-4H3

InChI Key

ZFCLAIYDFMXKCX-UHFFFAOYSA-N

Formula

C29H50O2

SMILES

CCCCCCCCCCCCCCCCOC(=O)C(C)c1ccc(CC(C)C)cc1

Molecular Weight¹

430.71

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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	1.1384		Relay (1.0) Calculated Property
ΔfG°	57.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-760.53	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	60.26	kJ/mol	Joback Calculated Property
ΔvapH°	122.99	kJ/mol	Relay (1.0) Calculated Property
IE	8.92	eV	Relay (1.0) Calculated Property
log10WS	-8.43		Relay (1.0) Calculated Property
logPoct/wat	9.013		Crippen Calculated Property
McVol	403.150	ml/mol	McGowan Calculated Property
Pc	761.42	kPa	Joback Calculated Property
Inp	[2147.00; 2147.00]
Inp	2147.00		NIST
Inp	2147.00		NIST
Tboil	667.58	K	Relay (1.0) Calculated Property
Tc	879.41	K	Relay (1.0) Calculated Property
Tfus	308.92	K	Relay (1.0) Calculated Property
Vc	1.518	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1385.13; 1489.18]	J/mol×K	[969.99; 1188.47]
Cp,gas	1385.13	J/mol×K	969.99	Joback Calculated Property
Cp,gas	1406.06	J/mol×K	1006.40	Joback Calculated Property
Cp,gas	1425.45	J/mol×K	1042.82	Joback Calculated Property
Cp,gas	1443.38	J/mol×K	1079.23	Joback Calculated Property
Cp,gas	1459.93	J/mol×K	1115.64	Joback Calculated Property
Cp,gas	1475.17	J/mol×K	1152.06	Joback Calculated Property
Cp,gas	1489.18	J/mol×K	1188.47	Joback Calculated Property
η	[0.0000172; 0.0005126]	Pa×s	[497.69; 969.99]
η	0.0005126	Pa×s	497.69	Joback Calculated Property
η	0.0001980	Pa×s	576.41	Joback Calculated Property
η	0.0000961	Pa×s	655.12	Joback Calculated Property
η	0.0000545	Pa×s	733.84	Joback Calculated Property
η	0.0000345	Pa×s	812.56	Joback Calculated Property
η	0.0000236	Pa×s	891.27	Joback Calculated Property
η	0.0000172	Pa×s	969.99	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ibuprofen, hexadecyl ester.

Sources

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

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