Chemical Properties of Ibuprofen, nonyl ester

InChI

InChI=1S/C22H36O2/c1-5-6-7-8-9-10-11-16-24-22(23)19(4)21-14-12-20(13-15-21)17-18(2)3/h12-15,18-19H,5-11,16-17H2,1-4H3

InChI Key

OLLWIVFSCIRRQY-UHFFFAOYSA-N

Formula

C22H36O2

SMILES

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

Molecular Weight¹

332.52

• 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	-612.39	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	43.71	kJ/mol	Joback Calculated Property
ΔvapH°	95.33	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.30		Relay (1.0) Calculated Property
logPoct/wat	6.282		Crippen Calculated Property
McVol	304.520	ml/mol	McGowan Calculated Property
Pc	1116.31	kPa	Joback Calculated Property
Inp	[1715.00; 1715.00]
Inp	1715.00		NIST
Inp	1715.00		NIST
Tboil	619.15	K	Relay (1.0) Calculated Property
Tfus	281.92	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	[433.19; 1041.95]	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			-1.46710e+01
Coefficient B			1.91248e+00
Coefficient C			-1.04896e-03
Coefficient D			1.93100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	433.19	J/mol×K	273.00	Calculated Property
Cp,gas	539.19	J/mol×K	353.78	Calculated Property
Cp,gas	634.17	J/mol×K	434.56	Calculated Property
Cp,gas	718.75	J/mol×K	515.33	Calculated Property
Cp,gas	793.54	J/mol×K	596.11	Calculated Property
Cp,gas	859.14	J/mol×K	676.89	Calculated Property
Cp,gas	916.17	J/mol×K	757.67	Calculated Property
Cp,gas	965.25	J/mol×K	838.44	Calculated Property
Cp,gas	1006.97	J/mol×K	919.22	Calculated Property
Cp,gas	1041.95	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017225; 0.0000723]	Pa×s	[388.97; 689.62]	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			-1.36383e+01
Coefficient B			2.82948e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			388.97
Temperature range, max.			689.62
η	0.0017225	Pa×s	388.97	Calculated Property
η	0.0009689	Pa×s	422.38	Calculated Property
η	0.0005930	Pa×s	455.78	Calculated Property
η	0.0003881	Pa×s	489.19	Calculated Property
η	0.0002681	Pa×s	522.59	Calculated Property
η	0.0001937	Pa×s	556.00	Calculated Property
η	0.0001452	Pa×s	589.40	Calculated Property
η	0.0001122	Pa×s	622.81	Calculated Property
η	0.0000890	Pa×s	656.22	Calculated Property
η	0.0000723	Pa×s	689.62	Calculated Property

Similar Compounds

Find more compounds similar to Ibuprofen, nonyl ester.

Sources

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

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