Chemical Properties of Alclofenac

InChI

InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)

InChI Key

ARHWPKZXBHOEEE-UHFFFAOYSA-N

Formula

C11H11ClO3

SMILES

C=CCOc1ccc(CC(=O)O)cc1Cl

Molecular Weight¹

226.66

Other Names

• 3-Chloro-4-(2-propenyloxy)benzeneacetic acid
• Acetic acid, [4-(allyloxy)-3-chlorophenyl]-
• Alclophenac
• Allopydin
• Argun
• Benzeneacetic acid, 3-chloro-4-(2-propenyloxy)-
• Epinal
• Kyselina 4-allyloxy-3-chlorfenyloctova
• MY 101
• Medifenac
• Mervan
• Neosten
• Neoston
• Prinalgin
• Reufenac
• W 7320
• Zumaril
• [3-Chloro-4-(allyloxy)phenyl]acetic acid
• [4-(Allyloxy)-3-chlorophenyl]acetic acid

• 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).
• 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

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization 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	[219.30; 471.26]	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			2.75820e+01
Coefficient B			8.25300e-01
Coefficient C			-4.76620e-04
Coefficient D			9.50000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	219.30	J/mol×K	273.00	Calculated Property
Cp,gas	264.11	J/mol×K	353.78	Calculated Property
Cp,gas	304.01	J/mol×K	434.56	Calculated Property
Cp,gas	339.31	J/mol×K	515.33	Calculated Property
Cp,gas	370.31	J/mol×K	596.11	Calculated Property
Cp,gas	397.30	J/mol×K	676.89	Calculated Property
Cp,gas	420.60	J/mol×K	757.67	Calculated Property
Cp,gas	440.49	J/mol×K	838.44	Calculated Property
Cp,gas	457.27	J/mol×K	919.22	Calculated Property
Cp,gas	471.26	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0028027; 0.0001944]	Pa×s	[365.15; 638.86]	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			-1.21056e+01
Coefficient B			2.27429e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			365.15
Temperature range, max.			638.86
η	0.0028027	Pa×s	365.15	Calculated Property
η	0.0017362	Pa×s	395.56	Calculated Property
η	0.0011517	Pa×s	425.97	Calculated Property
η	0.0008069	Pa×s	456.39	Calculated Property
η	0.0005911	Pa×s	486.80	Calculated Property
η	0.0004491	Pa×s	517.21	Calculated Property
η	0.0003518	Pa×s	547.62	Calculated Property
η	0.0002827	Pa×s	578.03	Calculated Property
η	0.0002323	Pa×s	608.44	Calculated Property
η	0.0001944	Pa×s	638.86	Calculated Property

Similar Compounds

Find more compounds similar to Alclofenac.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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
• Joback Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method
• NIST Webbook

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