Chemical Properties of 2-Pentanone, 4-mercapto-4-methyl- (CAS 19872-52-7)

InChI

InChI=1S/C6H12OS/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3

InChI Key

QRNZMFDCKKEPSX-UHFFFAOYSA-N

Formula

C6H12OS

SMILES

CC(=O)CC(C)(C)S

Molecular Weight¹

132.22

CAS

19872-52-7

Other Names

• 4-Methyl-4-thiolpentan-2-one
• 4-Methyl-4-sulfanyl-2-pentanone
• 4-Mercapto-4-methyl-2-pentanone
• 4-Mercapto-4-methyl-pentan-2-one
• 4-Methyl-4-mercapto-2-pentanone
• 4-Sulfanyl-4-methylpentan-2-one
• 4-Sulphanyl-4-methylpentan-2-one
• 4-methyl-4-sulfanylpentan-2-one
• 4-Methyl-4-mercaptopentan-2-one

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• 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
ΔfG°	-97.05	kJ/mol	Joback Calculated Property
ΔfH°gas	-250.02	kJ/mol	Joback Calculated Property
ΔfusH°	9.52	kJ/mol	Joback Calculated Property
ΔvapH°	41.14	kJ/mol	Joback Calculated Property
log10WS	-1.80		Crippen Calculated Property
logPoct/wat	1.674		Crippen Calculated Property
McVol	113.320	ml/mol	McGowan Calculated Property
Pc	3682.02	kPa	Joback Calculated Property
Inp	[915.00; 968.00]
Inp	924.00		NIST
Inp	944.00		NIST
Inp	Outlier 968.00		NIST
Inp	941.00		NIST
Inp	943.00		NIST
Inp	942.00		NIST
Inp	937.00		NIST
Inp	942.00		NIST
Inp	934.00		NIST
Inp	944.00		NIST
Inp	944.00		NIST
Inp	940.00		NIST
Inp	915.00		NIST
Inp	948.00		NIST
Inp	915.00		NIST
Inp	915.00		NIST
Inp	915.00		NIST
Inp	940.00		NIST
Inp	915.00		NIST
Inp	944.00		NIST
Inp	944.00		NIST
Inp	915.00		NIST
Inp	940.00		NIST
Inp	942.00		NIST
I	[1363.00; 1397.00]
I	1389.00		NIST
I	1395.00		NIST
I	1382.00		NIST
I	1373.00		NIST
I	1390.00		NIST
I	1386.00		NIST
I	1377.00		NIST
I	1381.00		NIST
I	Outlier 1363.00		NIST
I	1383.00		NIST
I	1395.00		NIST
I	1391.00		NIST
I	1383.00		NIST
I	1384.00		NIST
I	1380.00		NIST
I	1397.00		NIST
I	1394.00		NIST
I	1380.00		NIST
I	1380.00		NIST
I	1389.00		NIST
I	1387.00		NIST
I	1374.00		NIST
I	1381.00		NIST
I	1383.00		NIST
I	1382.00		NIST
I	1387.00		NIST
I	1382.00		NIST
I	Outlier 1366.00		NIST
I	Outlier 1366.00		NIST
I	1381.00		NIST
I	1383.00		NIST
I	1380.00		NIST
Tboil	450.18	K	Joback Calculated Property
Tc	664.66	K	Joback Calculated Property
Tfus	246.19	K	Joback Calculated Property
Vc	0.420	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[224.71; 286.35]	J/mol×K	[450.18; 664.66]
Cp,gas	224.71	J/mol×K	450.18	Joback Calculated Property
Cp,gas	236.73	J/mol×K	485.93	Joback Calculated Property
Cp,gas	247.99	J/mol×K	521.67	Joback Calculated Property
Cp,gas	258.56	J/mol×K	557.42	Joback Calculated Property
Cp,gas	268.45	J/mol×K	593.17	Joback Calculated Property
Cp,gas	277.70	J/mol×K	628.92	Joback Calculated Property
Cp,gas	286.35	J/mol×K	664.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2-Pentanone, 4-mercapto-4-methyl-.

Sources

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

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