Chemical Properties of Pyrazine, 2-octyl-3-phenylthio

InChI

InChI=1S/C18H24N2S/c1-2-3-4-5-6-10-13-17-18(20-15-14-19-17)21-16-11-8-7-9-12-16/h7-9,11-12,14-15H,2-6,10,13H2,1H3

InChI Key

KGQCBIZAFKZZQC-UHFFFAOYSA-N

Formula

C18H24N2S

SMILES

CCCCCCCCc1nccnc1Sc1ccccc1

Molecular Weight¹

300.46

• 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.
• 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	0.6906		Relay (1.0) Calculated Property
ΔfG°	350.01	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	134.80	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	101.16	kJ/mol	Relay (1.0) Calculated Property
IE	8.39	eV	Relay (1.0) Calculated Property
log10WS	-6.00		Relay (1.0) Calculated Property
logPoct/wat	5.531		Crippen Calculated Property
McVol	253.270	ml/mol	McGowan Calculated Property
Pc	1971.72	kPa	Relay (1.0-beta) Calculated Property
Inp	[2310.00; 2310.00]
Inp	2310.00		NIST
Inp	2310.00		NIST
I	[3016.00; 3016.00]
I	3016.00		NIST
I	3016.00		NIST
Tboil	658.01	K	Relay (1.0) Calculated Property
Tc	885.28	K	Relay (1.0) Calculated Property
Tfus	305.39	K	Relay (1.0) Calculated Property
Vc	0.929	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Pyrazine, 2-octyl-3-phenylthio.

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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