Chemical Properties of Thialbarbital (CAS 467-36-7)

InChI

InChI=1S/C13H16N2O2S/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2,4,6,9H,1,3,5,7-8H2,(H2,14,15,16,17,18)

InChI Key

PXLVRFQEBVNJOH-UHFFFAOYSA-N

Formula

C13H16N2O2S

SMILES

C=CCC1(C2C=CCCC2)C(=O)NC(=S)NC1=O

Molecular Weight¹

264.34

CAS

467-36-7

Other Names

• 4,6(1H,5H)-Pyrimidinedione, 5-(2-cyclohexen-1-yl)dihydro-5-(2-propenyl)-2-thioxo-
• Barbituric acid, 5-allyl-5-(2-cyclohexen-1-yl)-2-thio-
• 5-Allyl-5-(2-cyclohexen-1-yl)-2-thiobarbituric acid
• 5-«delta»(2:3)-Cyclohexenyl-5-allyl-2-thiobarbituric acid
• Kemithal
• Thialbarbitone
• Thialpenton
• Thiohexallymalum
• 5-Allyl-5-(2-cyclohexen-1-yl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione

• 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.
• 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°	240.88	kJ/mol	Joback Calculated Property
ΔfH°gas	-89.24	kJ/mol	Joback Calculated Property
ΔfusH°	30.97	kJ/mol	Joback Calculated Property
ΔvapH°	73.35	kJ/mol	Joback Calculated Property
log10WS	-3.55		Crippen Calculated Property
logPoct/wat	1.436		Crippen Calculated Property
McVol	198.860	ml/mol	McGowan Calculated Property
Pc	3269.04	kPa	Joback Calculated Property
Inp	[2116.00; 2116.00]
Inp	2116.00		NIST
Inp	2116.00		NIST
Tboil	837.40	K	Joback Calculated Property
Tc	1123.73	K	Joback Calculated Property
Tfus	684.10	K	Joback Calculated Property
Vc	0.721	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[599.47; 701.50]	J/mol×K	[837.40; 1123.73]
Cp,gas	599.47	J/mol×K	837.40	Joback Calculated Property
Cp,gas	618.35	J/mol×K	885.12	Joback Calculated Property
Cp,gas	636.27	J/mol×K	932.84	Joback Calculated Property
Cp,gas	653.38	J/mol×K	980.57	Joback Calculated Property
Cp,gas	669.84	J/mol×K	1028.29	Joback Calculated Property
Cp,gas	685.83	J/mol×K	1076.01	Joback Calculated Property
Cp,gas	701.50	J/mol×K	1123.73	Joback Calculated Property

Similar Compounds

Find more compounds similar to Thialbarbital.

Sources

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

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