Chemical Properties of Methitural (CAS 467-43-6)

InChI

InChI=1S/C12H20N2O2S2/c1-4-5-8(2)12(6-7-18-3)9(15)13-11(17)14-10(12)16/h8H,4-7H2,1-3H3,(H2,13,14,15,16,17)

InChI Key

KEMCRVSPPRNENL-UHFFFAOYSA-N

Formula

C12H20N2O2S2

SMILES

CCCC(C)C1(CCSC)C(=O)N=C(S)NC1=O

Molecular Weight¹

288.43

CAS

467-43-6

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	31.60	kJ/mol	Joback Calculated Property
log10WS	-3.40		Relay (1.0) Calculated Property
logPoct/wat	2.104		Crippen Calculated Property
McVol	220.580	ml/mol	McGowan Calculated Property
Inp	[2225.00; 2240.00]
Inp	2225.00		NIST
Inp	2240.00		NIST
Inp	2225.00		NIST
Tfus	404.38	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[305.33; 733.10]	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			2.79740e+01
Coefficient B			1.15343e+00
Coefficient C			-5.24400e-04
Coefficient D			7.61000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.33	J/mol×K	273.00	Calculated Property
Cp,gas	373.77	J/mol×K	353.78	Calculated Property
Cp,gas	436.42	J/mol×K	434.56	Calculated Property
Cp,gas	493.53	J/mol×K	515.33	Calculated Property
Cp,gas	545.32	J/mol×K	596.11	Calculated Property
Cp,gas	592.05	J/mol×K	676.89	Calculated Property
Cp,gas	633.95	J/mol×K	757.67	Calculated Property
Cp,gas	671.27	J/mol×K	838.44	Calculated Property
Cp,gas	704.24	J/mol×K	919.22	Calculated Property
Cp,gas	733.10	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Methitural.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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.
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