Chemical Properties of Tolfenamic acid, methyl ester (CAS 31376-49-5)

InChI

InChI=1S/C15H14ClNO2/c1-10-12(16)7-5-9-13(10)17-14-8-4-3-6-11(14)15(18)19-2/h3-9,17H,1-2H3

InChI Key

CNIPMLJEWLMTCO-UHFFFAOYSA-N

Formula

C15H14ClNO2

SMILES

COC(=O)c1ccccc1Nc1cccc(Cl)c1C

Molecular Weight¹

275.73

CAS

31376-49-5

Other Names

• Benzoic acid, 2-[(3-chloro-2-methylphenyl)amino]-, methyl ester
• Methyl 2-(3-chloro-2-methylanilino)benzoate
• Tolfenamic acid, methyl deriv.

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-257.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	35.19	kJ/mol	Joback Calculated Property
IE	7.45	eV	Relay (1.0) Calculated Property
log10WS	-5.01		Relay (1.0) Calculated Property
logPoct/wat	4.179		Crippen Calculated Property
McVol	204.350	ml/mol	McGowan Calculated Property
Pc	2356.49	kPa	Joback Calculated Property
Inp	[2255.00; 2255.00]
Inp	2255.00		NIST
Inp	2255.00		NIST
Tboil	637.61	K	Relay (1.0) Calculated Property
Tc	935.08	K	Relay (1.0) Calculated Property
Tfus	377.93	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of vaporization 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[535.98; 599.42]	J/mol×K	[756.92; 995.30]
Cp,gas	535.98	J/mol×K	756.92	Joback Calculated Property
Cp,gas	549.38	J/mol×K	796.65	Joback Calculated Property
Cp,gas	561.59	J/mol×K	836.38	Joback Calculated Property
Cp,gas	572.66	J/mol×K	876.11	Joback Calculated Property
Cp,gas	582.63	J/mol×K	915.84	Joback Calculated Property
Cp,gas	591.54	J/mol×K	955.57	Joback Calculated Property
Cp,gas	599.42	J/mol×K	995.30	Joback Calculated Property

Similar Compounds

Find more compounds similar to Tolfenamic acid, methyl 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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