Chemical Properties of Tetrahydrothiophen-3-one, 2-methyl, PFBO # 1

InChI

InChI=1S/C12H10F5NOS/c1-5-7(2-3-20-5)18-19-4-6-8(13)10(15)12(17)11(16)9(6)14/h5H,2-4H2,1H3

InChI Key

UMRDBTHTODYARP-UHFFFAOYSA-N

Formula

C12H10F5NOS

SMILES

CC1SCCC1=NOCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

311.27

• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-1077.83	kJ/mol	Joback Calculated Property
ΔvapH°	56.43	kJ/mol	Joback Calculated Property
log10WS	-5.23		Crippen Calculated Property
logPoct/wat	3.780		Crippen Calculated Property
McVol	182.070	ml/mol	McGowan Calculated Property
Pc	1874.03	kPa	Joback Calculated Property
Inp	1654.00		NIST
I	[2171.00; 2171.00]
I	2171.00		NIST
I	2171.00		NIST
Tboil	686.58	K	Joback Calculated Property
Tc	892.24	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to Tetrahydrothiophen-3-one, 2-methyl, PFBO # 1.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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