Chemical Properties of 3-Mercapto-3-methyl-2-pentanone, PFBO # 1

InChI

InChI=1S/C13H14F5NOS/c1-4-13(3,21)6(2)19-20-5-7-8(14)10(16)12(18)11(17)9(7)15/h21H,4-5H2,1-3H3

InChI Key

NGVBKSFWBDKEDD-UHFFFAOYSA-N

Formula

C13H14F5NOS

SMILES

CCC(C)(S)C(C)=NOCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

327.31

• 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	-1143.08	kJ/mol	Joback Calculated Property
ΔvapH°	57.28	kJ/mol	Joback Calculated Property
log10WS	-5.95		Crippen Calculated Property
logPoct/wat	4.373		Crippen Calculated Property
McVol	207.020	ml/mol	McGowan Calculated Property
Pc	1640.43	kPa	Joback Calculated Property
Inp	1686.00		NIST
I	[1995.00; 1995.00]
I	1995.00		NIST
I	1995.00		NIST
Tboil	703.38	K	Joback Calculated Property
Tc	904.23	K	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Mercapto-3-methyl-2-pentanone, PFBO # 1.

Sources

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

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