Chemical Properties of 2-Acetylthiazole, PFBO # 1

InChI

InChI=1S/C12H7F5N2OS/c1-5(12-18-2-3-21-12)19-20-4-6-7(13)9(15)11(17)10(16)8(6)14/h2-3H,4H2,1H3

InChI Key

HSSKYLXRINHHQN-UHFFFAOYSA-N

Formula

C12H7F5N2OS

SMILES

CC(=NOCc1c(F)c(F)c(F)c(F)c1F)c1nccs1

Molecular Weight¹

322.25

• 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.
• 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	0.6655		Relay (1.0) Calculated Property
ΔfG°	-504.23	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-539.85	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	80.48	kJ/mol	Relay (1.0) Calculated Property
IE	8.83	eV	Relay (1.0) Calculated Property
log10WS	-5.54		Relay (1.0) Calculated Property
logPoct/wat	3.779		Crippen Calculated Property
McVol	183.450	ml/mol	McGowan Calculated Property
Pc	2406.84	kPa	Relay (1.0-beta) Calculated Property
Inp	[1711.00; 1711.00]
Inp	1711.00		NIST
Inp	1711.00		NIST
I	2362.00		NIST
Tboil	560.86	K	Relay (1.0) Calculated Property
Tc	793.35	K	Relay (1.0) Calculated Property
Tfus	342.09	K	Relay (1.0) Calculated Property
Vc	0.680	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to 2-Acetylthiazole, PFBO # 1.

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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