Chemical Properties of Pyrazine, 2-[5-(hydroxymethyl)furfuryl]-3,5-dimethyl

InChI

InChI=1S/C12H14N2O2/c1-8-6-13-12(9(2)14-8)5-10-3-4-11(7-15)16-10/h3-4,6,15H,5,7H2,1-2H3

InChI Key

JGXGKXSOGRHHHM-UHFFFAOYSA-N

Formula

C12H14N2O2

SMILES

Cc1cnc(Cc2ccc(CO)o2)c(C)n1

Molecular Weight¹

218.25

Other Names

• 2-(2-(5-(hydroxymethyl)furfuryl))-3,5-dimethylpyrazine

• 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	0.7713		Relay (... Calculated Property
ΔfG°	53.79	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-146.44	kJ/mol	Relay (... Calculated Property
ΔvapH°	103.74	kJ/mol	Relay (... Calculated Property
IE	8.42	eV	Relay (... Calculated Property
log10WS	-0.83		Relay (... Calculated Property
logPoct/wat	1.770		Crippen Calculated Property
McVol	168.420	ml/mol	McGowan Calculated Property
Pc	2816.68	kPa	Relay (... Calculated Property ⚠️
Inp	[1702.00; 1753.00]
Inp	1702.00		NIST
Inp	1753.00		NIST
Inp	1702.00		NIST
Tboil	609.89	K	Relay (... Calculated Property
Tc	866.13	K	Relay (... Calculated Property
Tfus	377.19	K	Relay (... Calculated Property
Vc	0.649	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Pyrazine, 2-[5-(hydroxymethyl)furfuryl]-3,5-dimethyl.

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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