Chemical Properties of 3-Mercapto-2-pentanone

InChI

InChI=1S/C5H10OS/c1-3-5(7)4(2)6/h5,7H,3H2,1-2H3

InChI Key

SZECUQRKLXRGSJ-UHFFFAOYSA-N

Formula

C5H10OS

SMILES

CCC(S)C(C)=O

Molecular Weight¹

118.20

Other Names

• 2-Pentanone, 3-mercapto-
• 3-mercapto-2-penanone
• 3-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°	-110.75	kJ/mol	Joback Calculated Property
ΔfH°gas	-225.91	kJ/mol	Joback Calculated Property
ΔfusH°	10.82	kJ/mol	Joback Calculated Property
ΔvapH°	39.82	kJ/mol	Joback Calculated Property
log10WS	-1.38		Crippen Calculated Property
logPoct/wat	1.284		Crippen Calculated Property
McVol	99.230	ml/mol	McGowan Calculated Property
Pc	4093.38	kPa	Joback Calculated Property
Inp	[868.00; 913.00]
Inp	897.00		NIST
Inp	907.00		NIST
Inp	900.00		NIST
Inp	903.00		NIST
Inp	913.00		NIST
Inp	900.00		NIST
Inp	902.00		NIST
Inp	902.00		NIST
Inp	898.00		NIST
Inp	899.00		NIST
Inp	Outlier 868.00		NIST
Inp	907.00		NIST
Inp	907.00		NIST
Inp	907.00		NIST
Inp	900.00		NIST
Inp	907.00		NIST
Inp	875.00		NIST
Inp	875.00		NIST
Inp	904.00		NIST
Inp	875.00		NIST
Inp	899.00		NIST
Inp	875.00		NIST
Inp	907.00		NIST
Inp	897.00		NIST
I	[1343.00; 1363.00]
I	1363.00		NIST
I	1358.00		NIST
I	1360.00		NIST
I	1363.00		NIST
I	1354.00		NIST
I	1347.00		NIST
I	1347.00		NIST
I	1347.00		NIST
I	1345.00		NIST
I	1347.00		NIST
I	1343.00		NIST
I	1346.00		NIST
I	1358.00		NIST
I	1363.00		NIST
I	1347.00		NIST
I	1346.00		NIST
Tboil	430.09	K	Joback Calculated Property
Tc	638.12	K	Joback Calculated Property
Tfus	217.50	K	Joback Calculated Property
Vc	0.369	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[183.43; 235.44]	J/mol×K	[430.09; 638.12]
Cp,gas	183.43	J/mol×K	430.09	Joback Calculated Property
Cp,gas	193.22	J/mol×K	464.76	Joback Calculated Property
Cp,gas	202.55	J/mol×K	499.43	Joback Calculated Property
Cp,gas	211.43	J/mol×K	534.10	Joback Calculated Property
Cp,gas	219.86	J/mol×K	568.78	Joback Calculated Property
Cp,gas	227.86	J/mol×K	603.45	Joback Calculated Property
Cp,gas	235.44	J/mol×K	638.12	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Mercapto-2-pentanone.

Sources

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

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Outlier This icon means that the value is more than 2 standard deviations away from the property mean.