Chemical Properties of Flurbiprofen, hydroxy, bis-methylated

InChI

InChI=1S/C17H17FO3/c1-11(17(19)21-3)13-6-9-15(16(18)10-13)12-4-7-14(20-2)8-5-12/h4-11H,1-3H3

InChI Key

KETBZMOPTVEHCA-UHFFFAOYSA-N

Formula

C17H17FO3

SMILES

COC(=O)C(C)c1ccc(-c2ccc(OC)cc2)c(F)c1

Molecular Weight¹

288.31

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.82	kJ/mol	Joback Calculated Property
ΔvapH°	98.22	kJ/mol	Relay (1.0) Calculated Property
IE	7.86	eV	Relay (1.0) Calculated Property
log10WS	-4.48		Relay (1.0) Calculated Property
logPoct/wat	3.778		Crippen Calculated Property
McVol	217.950	ml/mol	McGowan Calculated Property
Inp	[2180.00; 2180.00]
Inp	2180.00		NIST
Inp	2180.00		NIST
Tfus	352.58	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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	[298.88; 684.42]	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			1.78400e+01
Coefficient B			1.18226e+00
Coefficient C			-5.76280e-04
Coefficient D			6.06000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	298.88	J/mol×K	273.00	Calculated Property
Cp,gas	366.65	J/mol×K	353.78	Calculated Property
Cp,gas	427.75	J/mol×K	434.56	Calculated Property
Cp,gas	482.35	J/mol×K	515.33	Calculated Property
Cp,gas	530.65	J/mol×K	596.11	Calculated Property
Cp,gas	572.85	J/mol×K	676.89	Calculated Property
Cp,gas	609.14	J/mol×K	757.67	Calculated Property
Cp,gas	639.70	J/mol×K	838.44	Calculated Property
Cp,gas	664.73	J/mol×K	919.22	Calculated Property
Cp,gas	684.42	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Flurbiprofen, hydroxy, bis-methylated.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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