Chemical Properties of Mofebutazone, bis-methylated

InChI

InChI=1S/C15H20N2O2/c1-4-5-11-13-14(18-2)16-17(15(13)19-3)12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3

InChI Key

JNKMMBSNMMOYNB-UHFFFAOYSA-N

Formula

C15H20N2O2

SMILES

CCCCc1c(OC)nn(-c2ccccc2)c1OC

Molecular Weight¹

260.33

• 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	0.7216		Relay (1.0) Calculated Property
ΔfG°	190.16	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-106.00	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	86.60	kJ/mol	Relay (1.0) Calculated Property
IE	7.83	eV	Relay (1.0) Calculated Property
log10WS	-3.61		Relay (1.0) Calculated Property
logPoct/wat	3.232		Crippen Calculated Property
McVol	210.690	ml/mol	McGowan Calculated Property
Pc	1948.70	kPa	Relay (1.0-beta) Calculated Property
Inp	[1955.00; 1955.00]
Inp	1955.00		NIST
Inp	1955.00		NIST
Tboil	620.75	K	Relay (1.0) Calculated Property
Tc	858.40	K	Relay (1.0) Calculated Property
Tfus	292.92	K	Relay (1.0) Calculated Property
Vc	0.797	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Mofebutazone, 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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