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

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

• 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[262.75; 600.29]	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			1.43000e+00
Coefficient B			1.12074e+00
Coefficient C			-6.27880e-04
Coefficient D			1.06000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	262.75	J/mol×K	273.00	Calculated Property
Cp,gas	324.03	J/mol×K	353.78	Calculated Property
Cp,gas	378.58	J/mol×K	434.56	Calculated Property
Cp,gas	426.75	J/mol×K	515.33	Calculated Property
Cp,gas	468.85	J/mol×K	596.11	Calculated Property
Cp,gas	505.24	J/mol×K	676.89	Calculated Property
Cp,gas	536.24	J/mol×K	757.67	Calculated Property
Cp,gas	562.19	J/mol×K	838.44	Calculated Property
Cp,gas	583.43	J/mol×K	919.22	Calculated Property
Cp,gas	600.29	J/mol×K	1000.00	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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