Chemical Properties of Mephobarbital perbutylated

InChI

InChI=1S/C17H22N2O3/c1-4-6-12-19-15(21)17(5-2,13-10-8-7-9-11-13)14(20)18(3)16(19)22/h7-11H,4-6,12H2,1-3H3

InChI Key

CZBRPDNKLQLXFB-UHFFFAOYSA-N

Formula

C17H22N2O3

SMILES

CCCCN1C(=O)N(C)C(=O)C(CC)(c2ccccc2)C1=O

Molecular Weight¹

302.37

• 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	0.6924		Relay (1.0) Calculated Property
ΔfG°	-36.17	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-466.35	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	89.62	kJ/mol	Relay (1.0) Calculated Property
IE	8.76	eV	Relay (1.0) Calculated Property
log10WS	-3.44		Relay (1.0) Calculated Property
logPoct/wat	2.555		Crippen Calculated Property
McVol	240.440	ml/mol	McGowan Calculated Property
Pc	1510.19	kPa	Relay (1.0-beta) Calculated Property
Inp	[2061.00; 2061.00]
Inp	2061.00		NIST
Inp	2061.00		NIST
Tboil	628.68	K	Relay (1.0) Calculated Property
Tc	901.21	K	Relay (1.0) Calculated Property
Tfus	367.29	K	Relay (1.0) Calculated Property
Vc	0.863	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Mephobarbital perbutylated.

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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