Chemical Properties of Methohexital (CAS 151-83-7)

InChI

InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)

InChI Key

NZXKDOXHBHYTKP-UHFFFAOYSA-N

Formula

C14H18N2O3

SMILES

C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O

Molecular Weight¹

262.30

CAS

151-83-7

Other Names

• Methohexitone
• Barbituric acid, 5-allyl-1-methyl-5-(1-methyl-2-pentynyl)-, (.+/-.)-
• Barbituric acid, 5-allyl-1-methyl-5-(1-methyl-2-pentynyl)-
• Brevital
• Brietal
• Methodrexitone
• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methyl-2-pentynyl)-5-(2-propenyl)-, (.+/-.)-
• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-5-(1-methyl-2-pentynyl)-5-(2-propenyl)-
• 5-Allyl-1-methyl-5-(1-methyl-2-pentynyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
• Enallynymall
• 5-Allyl-5-(3-hexyn-2-yl)-1-methylbarbituric acid
• Compound 22451
• Compound 25398

• 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	0.5072		Relay (1.0) Calculated Property
ΔfG°	16.89	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-261.49	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	89.17	kJ/mol	Relay (1.0) Calculated Property
IE	9.13	eV	Relay (1.0) Calculated Property
log10WS	-2.46		Relay (1.0) Calculated Property
logPoct/wat	1.307		Crippen Calculated Property
McVol	209.030	ml/mol	McGowan Calculated Property
Pc	2037.42	kPa	Relay (1.0-beta) Calculated Property
Inp	[1766.00; 1770.00]
Inp	1770.00		NIST
Inp	1766.00		NIST
Tboil	587.51	K	Relay (1.0) Calculated Property
Tc	854.83	K	Relay (1.0) Calculated Property
Tfus	365.00 ± 1.00	K	NIST
Vc	0.678	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Methohexital.

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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