Chemical Properties of Ibuprofen methyl ester

InChI

InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3

InChI Key

YNZYUHPFNYBBFF-UHFFFAOYSA-N

Formula

C14H20O2

SMILES

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

Molecular Weight¹

220.31

Other Names

• Benzeneacetic acid, «alpha»-methyl-4-(2-methylpropyl)-, methyl ester
• Methyl ester of Ibuprofen
• Ibuprofen methyl deriv
• Ibuprofen methyl derivative
• Methyl 2-(4-isobutylphenyl)propanoate
• Motrin methyl ester
• Racemic ibuprofen methyl ester
• Methyl 2-(4'-isobutylphenyl)propanoate
• 2-(4-Isobutylphenyl)propionic acid methyl ester
• methyl 2-(4-isopropylphenyl)propionate
• Ibuprofen Me

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5557		Relay (1.0) Calculated Property
ΔfH°gas	-435.94	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.99	kJ/mol	Joback Calculated Property
ΔvapH°	72.68	kJ/mol	Relay (1.0) Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-3.81		Relay (1.0) Calculated Property
logPoct/wat	3.162		Crippen Calculated Property
McVol	191.800	ml/mol	McGowan Calculated Property
Pc	2019.95	kPa	Joback Calculated Property
Inp	[1515.00; 1515.00]
Inp	1515.00		NIST
Inp	1515.00		NIST
Tboil	534.60	K	Relay (1.0) Calculated Property
Tc	746.62	K	Relay (1.0) Calculated Property
Tfus	283.62	K	Relay (1.0) Calculated Property
Vc	0.694	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[488.90; 577.39]	J/mol×K	[608.92; 815.55]
Cp,gas	488.90	J/mol×K	608.92	Joback Calculated Property
Cp,gas	506.09	J/mol×K	643.36	Joback Calculated Property
Cp,gas	522.27	J/mol×K	677.80	Joback Calculated Property
Cp,gas	537.46	J/mol×K	712.24	Joback Calculated Property
Cp,gas	551.70	J/mol×K	746.68	Joback Calculated Property
Cp,gas	565.00	J/mol×K	781.11	Joback Calculated Property
Cp,gas	577.39	J/mol×K	815.55	Joback Calculated Property
η	[0.0001176; 0.0040472]	Pa×s	[298.81; 608.92]
η	0.0040472	Pa×s	298.81	Joback Calculated Property
η	0.0014527	Pa×s	350.50	Joback Calculated Property
η	0.0006785	Pa×s	402.18	Joback Calculated Property
η	0.0003769	Pa×s	453.87	Joback Calculated Property
η	0.0002361	Pa×s	505.55	Joback Calculated Property
η	0.0001613	Pa×s	557.23	Joback Calculated Property
η	0.0001176	Pa×s	608.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to Ibuprofen methyl ester.

Sources

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

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