Chemical Properties of Ibuprofen, propyl ester

InChI

InChI=1S/C16H24O2/c1-5-10-18-16(17)13(4)15-8-6-14(7-9-15)11-12(2)3/h6-9,12-13H,5,10-11H2,1-4H3

InChI Key

QXWDAKBZLIENSO-UHFFFAOYSA-N

Formula

C16H24O2

SMILES

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

Molecular Weight¹

248.36

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.17	kJ/mol	Joback Calculated Property
ΔvapH°	72.65	kJ/mol	Relay (1.0) Calculated Property
log10WS	-4.36		Relay (1.0) Calculated Property
logPoct/wat	3.942		Crippen Calculated Property
McVol	219.980	ml/mol	McGowan Calculated Property
Pc	1711.78	kPa	Joback Calculated Property
Inp	[1398.00; 1398.00]
Inp	1398.00		NIST
Inp	1398.00		NIST
Tboil	565.00	K	Relay (1.0) Calculated Property
Tc	765.87	K	Relay (1.0) Calculated Property
Tfus	269.49	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, 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	[305.90; 732.40]	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			-9.21700e+00
Coefficient B			1.34248e+00
Coefficient C			-7.22560e-04
Coefficient D			1.21700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.90	J/mol×K	273.00	Calculated Property
Cp,gas	380.68	J/mol×K	353.78	Calculated Property
Cp,gas	447.70	J/mol×K	434.56	Calculated Property
Cp,gas	507.37	J/mol×K	515.33	Calculated Property
Cp,gas	560.07	J/mol×K	596.11	Calculated Property
Cp,gas	606.17	J/mol×K	676.89	Calculated Property
Cp,gas	646.08	J/mol×K	757.67	Calculated Property
Cp,gas	680.16	J/mol×K	838.44	Calculated Property
Cp,gas	708.81	J/mol×K	919.22	Calculated Property
Cp,gas	732.40	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0033823; 0.0001291]	Pa×s	[321.35; 598.87]	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			-1.27361e+01
Coefficient B			2.26452e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			321.35
Temperature range, max.			598.87
η	0.0033823	Pa×s	321.35	Calculated Property
η	0.0018250	Pa×s	352.19	Calculated Property
η	0.0010875	Pa×s	383.02	Calculated Property
η	0.0007001	Pa×s	413.86	Calculated Property
η	0.0004790	Pa×s	444.69	Calculated Property
η	0.0003443	Pa×s	475.53	Calculated Property
η	0.0002576	Pa×s	506.36	Calculated Property
η	0.0001993	Pa×s	537.20	Calculated Property
η	0.0001585	Pa×s	568.04	Calculated Property
η	0.0001291	Pa×s	598.87	Calculated Property

Similar Compounds

Find more compounds similar to Ibuprofen, propyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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