Chemical Properties of Pyrazine, 2-[5-(hydroxymethyl)furfuryl]-3,6-dimethyl

InChI

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

InChI Key

DUILMNODMXLXKM-UHFFFAOYSA-N

Formula

C12H14N2O2

SMILES

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

Molecular Weight¹

218.25

• 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	0.7711		Relay (... Calculated Property
ΔfG°	53.90	kJ/mol	Relay (... Calculated Property ⚠️
ΔfH°gas	-146.61	kJ/mol	Relay (... Calculated Property
ΔvapH°	105.46	kJ/mol	Relay (... Calculated Property
IE	8.42	eV	Relay (... Calculated Property
log10WS	-0.82		Relay (... Calculated Property
logPoct/wat	1.770		Crippen Calculated Property
McVol	168.420	ml/mol	McGowan Calculated Property
Pc	2803.91	kPa	Relay (... Calculated Property ⚠️
Inp	[1767.00; 1767.00]
Inp	1767.00		NIST
Inp	1767.00		NIST
Tboil	610.63	K	Relay (... Calculated Property
Tc	863.89	K	Relay (... Calculated Property
Tfus	376.36	K	Relay (... Calculated Property
Vc	0.648	m3/kmol	Relay (... Calculated Property

Similar Compounds

Find more compounds similar to Pyrazine, 2-[5-(hydroxymethyl)furfuryl]-3,6-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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