Chemical Properties of Ibuprofen, hexyl ester

InChI

InChI=1S/C19H30O2/c1-5-6-7-8-13-21-19(20)16(4)18-11-9-17(10-12-18)14-15(2)3/h9-12,15-16H,5-8,13-14H2,1-4H3

InChI Key

LLTNCZLHUNOWNU-UHFFFAOYSA-N

Formula

C19H30O2

SMILES

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

Molecular Weight¹

290.45

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-551.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.94	kJ/mol	Joback Calculated Property
ΔvapH°	83.85	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.37		Relay (1.0) Calculated Property
logPoct/wat	5.112		Crippen Calculated Property
McVol	262.250	ml/mol	McGowan Calculated Property
Pc	1366.68	kPa	Joback Calculated Property
Inp	[1557.00; 1557.00]
Inp	1557.00		NIST
Inp	1557.00		NIST
Tboil	595.26	K	Relay (1.0) Calculated Property
Tfus	270.19	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[369.55; 887.18]	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			-1.19440e+01
Coefficient B			1.62748e+00
Coefficient C			-8.85760e-04
Coefficient D			1.57400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	369.55	J/mol×K	273.00	Calculated Property
Cp,gas	459.93	J/mol×K	353.78	Calculated Property
Cp,gas	540.94	J/mol×K	434.56	Calculated Property
Cp,gas	613.06	J/mol×K	515.33	Calculated Property
Cp,gas	676.80	J/mol×K	596.11	Calculated Property
Cp,gas	732.66	J/mol×K	676.89	Calculated Property
Cp,gas	781.13	J/mol×K	757.67	Calculated Property
Cp,gas	822.70	J/mol×K	838.44	Calculated Property
Cp,gas	857.89	J/mol×K	919.22	Calculated Property
Cp,gas	887.18	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024660; 0.0000997]	Pa×s	[355.16; 642.73]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.31766e+01
Coefficient B			2.54700e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			355.16
Temperature range, max.			642.73
η	0.0024660	Pa×s	355.16	Calculated Property
η	0.0013643	Pa×s	387.11	Calculated Property
η	0.0008261	Pa×s	419.06	Calculated Property
η	0.0005371	Pa×s	451.02	Calculated Property
η	0.0003697	Pa×s	482.97	Calculated Property
η	0.0002665	Pa×s	514.92	Calculated Property
η	0.0001996	Pa×s	546.87	Calculated Property
η	0.0001543	Pa×s	578.83	Calculated Property
η	0.0001226	Pa×s	610.78	Calculated Property
η	0.0000997	Pa×s	642.73	Calculated Property

Similar Compounds

Find more compounds similar to Ibuprofen, hexyl ester.

Sources

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

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