Chemical Properties of Ibuprofen, heptyl ester

InChI

InChI=1S/C20H32O2/c1-5-6-7-8-9-14-22-20(21)17(4)19-12-10-18(11-13-19)15-16(2)3/h10-13,16-17H,5-9,14-15H2,1-4H3

InChI Key

VRFMZSTUQGMPQJ-UHFFFAOYSA-N

Formula

C20H32O2

SMILES

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

Molecular Weight¹

304.47

• 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	-570.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.53	kJ/mol	Joback Calculated Property
ΔvapH°	87.32	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.70		Relay (1.0) Calculated Property
logPoct/wat	5.502		Crippen Calculated Property
McVol	276.340	ml/mol	McGowan Calculated Property
Pc	1274.60	kPa	Joback Calculated Property
Inp	[1609.00; 1609.00]
Inp	1609.00		NIST
Inp	1609.00		NIST
Tboil	603.99	K	Relay (1.0) Calculated Property
Tfus	274.73	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	[390.76; 938.77]	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			-1.28530e+01
Coefficient B			1.72248e+00
Coefficient C			-9.40160e-04
Coefficient D			1.69300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	390.76	J/mol×K	273.00	Calculated Property
Cp,gas	486.35	J/mol×K	353.78	Calculated Property
Cp,gas	572.01	J/mol×K	434.56	Calculated Property
Cp,gas	648.29	J/mol×K	515.33	Calculated Property
Cp,gas	715.71	J/mol×K	596.11	Calculated Property
Cp,gas	774.82	J/mol×K	676.89	Calculated Property
Cp,gas	826.14	J/mol×K	757.67	Calculated Property
Cp,gas	870.22	J/mol×K	838.44	Calculated Property
Cp,gas	907.58	J/mol×K	919.22	Calculated Property
Cp,gas	938.77	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021971; 0.0000901]	Pa×s	[366.43; 657.98]	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			-1.33284e+01
Coefficient B			2.64116e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			366.43
Temperature range, max.			657.98
η	0.0021971	Pa×s	366.43	Calculated Property
η	0.0012235	Pa×s	398.82	Calculated Property
η	0.0007439	Pa×s	431.22	Calculated Property
η	0.0004849	Pa×s	463.61	Calculated Property
η	0.0003343	Pa×s	496.01	Calculated Property
η	0.0002412	Pa×s	528.40	Calculated Property
η	0.0001807	Pa×s	560.80	Calculated Property
η	0.0001397	Pa×s	593.19	Calculated Property
η	0.0001109	Pa×s	625.59	Calculated Property
η	0.0000901	Pa×s	657.98	Calculated Property

Similar Compounds

Find more compounds similar to Ibuprofen, heptyl 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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