Chemical Properties of Thiamylal (CAS 77-27-0)

InChI

InChI=1S/C12H18N2O2S/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

InChI Key

XLOMZPUITCYLMJ-UHFFFAOYSA-N

Formula

C12H18N2O2S

SMILES

C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O

Molecular Weight¹

254.35

CAS

77-27-0

Other Names

• 4,6(1H,5H)-Pyrimidinedione, dihydro-5-(1-methylbutyl)-5-(2-propenyl)-2-thioxo-
• Barbituric acid, 5-allyl-5-(1-methylbutyl)-2-thio-
• Surital
• Thioseconal
• 5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid

• 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°	31.80	kJ/mol	Joback Calculated Property
log10WS	-3.52		Relay (1.0) Calculated Property
logPoct/wat	1.516		Crippen Calculated Property
McVol	199.930	ml/mol	McGowan Calculated Property
Inp	[1873.00; 1899.00]
Inp	1886.00		NIST
Inp	1886.00		NIST
Inp	1873.00		NIST
Inp	1899.00		NIST
Inp	1886.00		NIST
Inp	1873.00		NIST
Tfus	391.32	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	[269.14; 655.32]	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			-4.20700e+00
Coefficient B			1.19033e+00
Coefficient C			-7.53300e-04
Coefficient D			2.22500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	269.14	J/mol×K	273.00	Calculated Property
Cp,gas	332.48	J/mol×K	353.78	Calculated Property
Cp,gas	389.06	J/mol×K	434.56	Calculated Property
Cp,gas	439.61	J/mol×K	515.33	Calculated Property
Cp,gas	484.81	J/mol×K	596.11	Calculated Property
Cp,gas	525.37	J/mol×K	676.89	Calculated Property
Cp,gas	562.00	J/mol×K	757.67	Calculated Property
Cp,gas	595.40	J/mol×K	838.44	Calculated Property
Cp,gas	626.27	J/mol×K	919.22	Calculated Property
Cp,gas	655.32	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Thiamylal.

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.
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