Chemical Properties of Ibuprofen, pentyl ester

InChI

InChI=1S/C18H28O2/c1-5-6-7-12-20-18(19)15(4)17-10-8-16(9-11-17)13-14(2)3/h8-11,14-15H,5-7,12-13H2,1-4H3

InChI Key

HIIBDGSTBGJOBG-UHFFFAOYSA-N

Formula

C18H28O2

SMILES

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

Molecular Weight¹

276.42

• 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	-531.13	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.35	kJ/mol	Joback Calculated Property
ΔvapH°	79.86	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.02		Relay (1.0) Calculated Property
logPoct/wat	4.722		Crippen Calculated Property
McVol	248.160	ml/mol	McGowan Calculated Property
Pc	1469.10	kPa	Joback Calculated Property
Inp	[1506.00; 1506.00]
Inp	1506.00		NIST
Inp	1506.00		NIST
Tboil	584.81	K	Relay (1.0) Calculated Property
Tfus	266.69	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	[348.33; 835.59]	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			-1.10350e+01
Coefficient B			1.53248e+00
Coefficient C			-8.31360e-04
Coefficient D			1.45500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	348.33	J/mol×K	273.00	Calculated Property
Cp,gas	433.51	J/mol×K	353.78	Calculated Property
Cp,gas	509.86	J/mol×K	434.56	Calculated Property
Cp,gas	577.83	J/mol×K	515.33	Calculated Property
Cp,gas	637.89	J/mol×K	596.11	Calculated Property
Cp,gas	690.50	J/mol×K	676.89	Calculated Property
Cp,gas	736.11	J/mol×K	757.67	Calculated Property
Cp,gas	775.19	J/mol×K	838.44	Calculated Property
Cp,gas	808.19	J/mol×K	919.22	Calculated Property
Cp,gas	835.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027547; 0.0001094]	Pa×s	[343.89; 627.82]	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			-1.30271e+01
Coefficient B			2.45284e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			343.89
Temperature range, max.			627.82
η	0.0027547	Pa×s	343.89	Calculated Property
η	0.0015128	Pa×s	375.44	Calculated Property
η	0.0009117	Pa×s	406.99	Calculated Property
η	0.0005909	Pa×s	438.53	Calculated Property
η	0.0004060	Pa×s	470.08	Calculated Property
η	0.0002924	Pa×s	501.63	Calculated Property
η	0.0002190	Pa×s	533.18	Calculated Property
η	0.0001693	Pa×s	564.72	Calculated Property
η	0.0001346	Pa×s	596.27	Calculated Property
η	0.0001094	Pa×s	627.82	Calculated Property

Similar Compounds

Find more compounds similar to Ibuprofen, pentyl ester.

Sources

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

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