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

• 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°	-123.23	kJ/mol	Joback Calculated Property
ΔfH°gas	-558.93	kJ/mol	Joback Calculated Property
ΔfusH°	30.08	kJ/mol	Joback Calculated Property
ΔvapH°	67.84	kJ/mol	Joback Calculated Property
log10WS	-3.18		Crippen Calculated Property
logPoct/wat	1.719		Crippen Calculated Property
McVol	193.750	ml/mol	McGowan Calculated Property
Pc	2589.85	kPa	Joback Calculated Property
Inp	[1835.00; 1858.00]
Inp	1835.00		NIST
Inp	1858.00		NIST
Inp	1835.00		NIST
Tboil	794.31	K	Joback Calculated Property
Tc	1037.02	K	Joback Calculated Property
Tfus	671.00	K	Joback Calculated Property
Vc	0.734	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[606.15; 703.24]	J/mol×K	[794.31; 1037.02]
Cp,gas	606.15	J/mol×K	794.31	Joback Calculated Property
Cp,gas	624.76	J/mol×K	834.76	Joback Calculated Property
Cp,gas	642.39	J/mol×K	875.21	Joback Calculated Property
Cp,gas	659.04	J/mol×K	915.66	Joback Calculated Property
Cp,gas	674.72	J/mol×K	956.12	Joback Calculated Property
Cp,gas	689.45	J/mol×K	996.57	Joback Calculated Property
Cp,gas	703.24	J/mol×K	1037.02	Joback Calculated Property

Similar Compounds

Find more compounds similar to Hexethal.

Sources

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

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