Chemical Properties of 1-isopentyl-2(1H)-pyrazinone

InChI

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

InChI Key

QCYOIQFMHDRGQU-UHFFFAOYSA-N

Formula

C9H14N2O

SMILES

CC(C)CCn1ccncc1=O

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_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	0.5312		Relay (1.0) Calculated Property
ΔfG°	104.22	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-109.96	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	77.59	kJ/mol	Relay (1.0) Calculated Property
IE	9.18	eV	Relay (1.0) Calculated Property
log10WS	-0.76		Relay (1.0) Calculated Property
logPoct/wat	1.289		Crippen Calculated Property
McVol	139.740	ml/mol	McGowan Calculated Property
Pc	2786.41	kPa	Relay (1.0-beta) Calculated Property
Inp	[1432.00; 1432.00]
Inp	1432.00		NIST
Inp	1432.00		NIST
Tboil	563.27	K	Relay (1.0) Calculated Property
Tc	746.21	K	Relay (1.0) Calculated Property
Tfus	304.74	K	Relay (1.0) Calculated Property
Vc	0.511	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 1-isopentyl-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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