Chemical Properties of 1,3-Di-n-butyl phenobarbital (CAS 73897-12-8)

InChI

InChI=1S/C20H28N2O3/c1-4-7-14-21-17(23)20(6-3,16-12-10-9-11-13-16)18(24)22(19(21)25)15-8-5-2/h9-13H,4-8,14-15H2,1-3H3

InChI Key

MWGXCHIZNGBVJY-UHFFFAOYSA-N

Formula

C20H28N2O3

SMILES

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

Molecular Weight¹

344.45

CAS

73897-12-8

Other Names

• Phenobarbital perbutylated
• Phenobarbital butylated
• Phenobarbital, 1,3-dibutyl

• 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	0.8081		Relay (1.0) Calculated Property
ΔfG°	-30.90	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-525.70	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	94.91	kJ/mol	Relay (1.0) Calculated Property
IE	8.73	eV	Relay (1.0) Calculated Property
log10WS	-4.34		Relay (1.0) Calculated Property
logPoct/wat	3.725		Crippen Calculated Property
McVol	282.710	ml/mol	McGowan Calculated Property
Pc	1176.59	kPa	Relay (1.0-beta) Calculated Property
Inp	[2238.00; 2261.00]
Inp	2238.00		NIST
Inp	2258.00		NIST
Inp	2258.00		NIST
Inp	2261.00		NIST
Inp	2238.00		NIST
Tboil	654.49	K	Relay (1.0) Calculated Property
Tc	918.32	K	Relay (1.0) Calculated Property
Tfus	372.40	K	Relay (1.0) Calculated Property
Vc	1.019	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Di-n-butyl phenobarbital.

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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