Chemical Properties of Diclofenac, methyl ester (CAS 15307-78-5)

InChI

InChI=1S/C15H13Cl2NO2/c1-20-14(19)9-10-5-2-3-8-13(10)18-15-11(16)6-4-7-12(15)17/h2-8,18H,9H2,1H3

InChI Key

VETACGBDFVVKGZ-UHFFFAOYSA-N

Formula

C15H13Cl2NO2

SMILES

COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl

Molecular Weight¹

310.18

CAS

15307-78-5

Other Names

• Methyl [2-(2,6-dichloroanilino)phenyl]acetate
• Diclofenac, Me
• Diclofenac, methylated
• Acetic acid, [o-(2,6-dichloroanilino)phenyl]-, methyl ester
• Diclofenac, methyl deriv.

• 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_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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	[276.16; 608.56]	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			1.43210e+01
Coefficient B			1.12752e+00
Coefficient C			-6.48280e-04
Coefficient D			1.15000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	276.16	J/mol×K	273.00	Calculated Property
Cp,gas	337.17	J/mol×K	353.78	Calculated Property
Cp,gas	391.31	J/mol×K	434.56	Calculated Property
Cp,gas	438.95	J/mol×K	515.33	Calculated Property
Cp,gas	480.44	J/mol×K	596.11	Calculated Property
Cp,gas	516.16	J/mol×K	676.89	Calculated Property
Cp,gas	546.47	J/mol×K	757.67	Calculated Property
Cp,gas	571.73	J/mol×K	838.44	Calculated Property
Cp,gas	592.31	J/mol×K	919.22	Calculated Property
Cp,gas	608.56	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Diclofenac, methyl ester.

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.
These property values are available through the Cheméo API. A free account gives you an access key.