Chemical Properties of Tolmetin, carboxy, bis-methylated

InChI

InChI=1S/C17H17NO5/c1-18-13(10-15(19)22-2)8-9-14(18)16(20)11-4-6-12(7-5-11)17(21)23-3/h4-9H,10H2,1-3H3

InChI Key

BQRTZIUBQHJHBD-UHFFFAOYSA-N

Formula

C17H17NO5

SMILES

COC(=O)Cc1ccc(C(=O)c2ccc(C(=O)OC)cc2)n1C

Molecular Weight¹

315.32

• 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	0.8557		Relay (1.0) Calculated Property
ΔfG°	-238.37	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-695.98	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	114.14	kJ/mol	Relay (1.0) Calculated Property
IE	8.36	eV	Relay (1.0) Calculated Property
log10WS	-2.92		Relay (1.0) Calculated Property
logPoct/wat	1.758		Crippen Calculated Property
McVol	233.600	ml/mol	McGowan Calculated Property
Pc	1754.28	kPa	Relay (1.0-beta) Calculated Property
Inp	[2600.00; 2600.00]
Inp	2600.00		NIST
Inp	2600.00		NIST
Tboil	648.58	K	Relay (1.0) Calculated Property
Tc	915.89	K	Relay (1.0) Calculated Property
Tfus	389.13	K	Relay (1.0) Calculated Property
Vc	0.863	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Tolmetin, carboxy, bis-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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