Chemical Properties of 3-(METHYLTHIO)PENTA-2,4-DIONE

InChI

InChI=1S/C6H10O2S/c1-4(7)6(9-3)5(2)8/h6H,1-3H3

InChI Key

HTVGCUNUQZCFAN-UHFFFAOYSA-N

Formula

C6H10O2S

SMILES

CSC(C(C)=O)C(C)=O

Molecular Weight¹

146.21

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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_p : 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	0.3798		Relay (1.0) Calculated Property
ΔfH°gas	-372.64	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.10	kJ/mol	Joback Calculated Property
ΔvapH°	53.68	kJ/mol	Relay (1.0) Calculated Property
IE	8.28	eV	Relay (1.0) Calculated Property
log10WS	-0.30		Relay (1.0) Calculated Property
logPoct/wat	0.896		Crippen Calculated Property
McVol	114.890	ml/mol	McGowan Calculated Property
Pc	3704.46	kPa	Joback Calculated Property
Ip	[1703.00; 1703.00]
Ip	1703.00		NIST
Ip	1703.00		NIST
Tboil	481.94	K	Relay (1.0) Calculated Property
Tc	684.00	K	Relay (1.0) Calculated Property
Tfus	285.32	K	Relay (1.0) Calculated Property
Vc	0.379	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[154.80; 334.04]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.00700e+01
Coefficient B			5.18150e-01
Coefficient C			-2.28200e-04
Coefficient D			1.40200e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	154.80	J/mol×K	273.00	Calculated Property
Cp,gas	185.44	J/mol×K	353.78	Calculated Property
Cp,gas	213.29	J/mol×K	434.56	Calculated Property
Cp,gas	238.41	J/mol×K	515.33	Calculated Property
Cp,gas	260.82	J/mol×K	596.11	Calculated Property
Cp,gas	280.59	J/mol×K	676.89	Calculated Property
Cp,gas	297.75	J/mol×K	757.67	Calculated Property
Cp,gas	312.35	J/mol×K	838.44	Calculated Property
Cp,gas	324.43	J/mol×K	919.22	Calculated Property
Cp,gas	334.04	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-(METHYLTHIO)PENTA-2,4-DIONE.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.