Chemical Properties of 3,6-dimethyl-5-propyl-2(1H)-pyrazinone

InChI

InChI=1S/C9H14N2O/c1-4-5-8-6(2)11-9(12)7(3)10-8/h4-5H2,1-3H3,(H,11,12)

InChI Key

MFJZTQAXJVNSKX-UHFFFAOYSA-N

Formula

C9H14N2O

SMILES

CCCc1nc(C)c(=O)[nH]c1C

Molecular Weight¹

166.22

• 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 : 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	0.5567		Relay (... Calculated Property
ΔfG°	49.63	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-152.74	kJ/mol	Relay (... Calculated Property
ΔvapH°	83.02	kJ/mol	Relay (... Calculated Property
IE	8.38	eV	Relay (... Calculated Property
log10WS	-0.93		Relay (... Calculated Property
logPoct/wat	0.857		Crippen Calculated Property
McVol	139.740	ml/mol	McGowan Calculated Property
Pc	3141.30	kPa	Relay (... Calculated Property ⚠️
I	[2457.00; 2457.00]
I	2457.00		NIST
I	2457.00		NIST
Tboil	561.04	K	Relay (... Calculated Property
Tc	761.57	K	Relay (... Calculated Property
Tfus	439.78	K	Relay (... Calculated Property
Vc	0.517	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to 3,6-dimethyl-5-propyl-2(1H)-pyrazinone.

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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