Chemical Properties of Tolmetin, methylated

InChI

InChI=1S/C17H19NO3/c1-11-5-7-13(8-6-11)16(19)15-10-9-14(18(15)3)12(2)17(20)21-4/h5-10,12H,1-4H3

InChI Key

CAAHZAGZSUNEEN-UHFFFAOYSA-N

Formula

C17H19NO3

SMILES

COC(=O)C(C)c1ccc(C(=O)c2ccc(C)cc2)n1C

Molecular Weight¹

285.34

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7143		Relay (1.0) Calculated Property
ΔfG°	-45.05	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-416.68	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	99.89	kJ/mol	Relay (1.0) Calculated Property
IE	7.92	eV	Relay (1.0) Calculated Property
log10WS	-3.15		Relay (1.0) Calculated Property
logPoct/wat	2.841		Crippen Calculated Property
McVol	226.160	ml/mol	McGowan Calculated Property
Pc	1811.35	kPa	Relay (1.0-beta) Calculated Property
Inp	[2235.00; 2235.00]
Inp	2235.00		NIST
Inp	2235.00		NIST
Tboil	628.24	K	Relay (1.0) Calculated Property
Tc	885.16	K	Relay (1.0) Calculated Property
Tfus	369.62	K	Relay (1.0) Calculated Property
Vc	0.826	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Tolmetin, 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
• McGowan Method
• NIST Webbook

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