Chemical Properties of Hexethal (CAS 77-30-5)

InChI

InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)

InChI Key

PSTVHRSUNBSVIJ-UHFFFAOYSA-N

Formula

C12H20N2O3

SMILES

CCCCCCC1(CC)C(=O)NC(=O)NC1=O

Molecular Weight¹

240.30

CAS

77-30-5

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-hexyl-
• 5-Ethyl-5-hexyl-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5-Ethyl-5-hexylbarbituric acid
• Acide hexylethylbarbiturique
• Barbituric acid, 5-ethyl-5-hexyl-
• Barbituric acid, 5-ethyl-5-n-hexyl-
• NSC 32303
• Ortal
• Ortol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• 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°	30.08	kJ/mol	Joback Calculated Property
IE	9.50	eV	Relay (1.0) Calculated Property
log10WS	-3.21		Relay (1.0) Calculated Property
logPoct/wat	1.719		Crippen Calculated Property
McVol	193.750	ml/mol	McGowan Calculated Property
Inp	[1835.00; 1858.00]
Inp	1835.00		NIST
Inp	1858.00		NIST
Inp	1835.00		NIST
Tfus	406.82	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 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	[271.33; 690.66]	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			1.95160e+01
Coefficient B			1.02614e+00
Coefficient C			-3.89400e-04
Coefficient D			3.44000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	271.33	J/mol×K	273.00	Calculated Property
Cp,gas	335.33	J/mol×K	353.78	Calculated Property
Cp,gas	394.72	J/mol×K	434.56	Calculated Property
Cp,gas	449.62	J/mol×K	515.33	Calculated Property
Cp,gas	500.12	J/mol×K	596.11	Calculated Property
Cp,gas	546.35	J/mol×K	676.89	Calculated Property
Cp,gas	588.41	J/mol×K	757.67	Calculated Property
Cp,gas	626.41	J/mol×K	838.44	Calculated Property
Cp,gas	660.45	J/mol×K	919.22	Calculated Property
Cp,gas	690.66	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Hexethal.

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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