Chemical Properties of Butethal (CAS 77-28-1)

InChI

InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)

InChI Key

STDBAQMTJLUMFW-UHFFFAOYSA-N

Formula

C10H16N2O3

SMILES

CCCCC1(CC)C(=O)NC(=O)NC1=O

Molecular Weight¹

212.25

CAS

77-28-1

Other Names

• 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-5-ethyl-
• 5-Butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
• 5-Butyl-5-ethylbarbituric acid
• 5-Ethyl-5-butylbarbituric acid
• 5-Ethyl-5-n-butylbarbituric acid
• 5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione
• Barbituric acid, 5-butyl-5-ethyl-
• Budorm
• Butabarbitol
• Butobarbital
• Butobarbitone
• Butobarbitural
• Butyl,5-ethylbarbituric acid
• Etoval
• Hyperbutal
• Longanoct
• Meonal
• Monodorm
• NSC 229336
• Neonal
• Sonerile
• Soneryl

• 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°	-140.07	kJ/mol	Joback Calculated Property
ΔfH°gas	-517.65	kJ/mol	Joback Calculated Property
ΔfusH°	24.90	kJ/mol	Joback Calculated Property
ΔvapH°	63.39	kJ/mol	Joback Calculated Property
log10WS	[-1.69; -1.66]
log10WS	-1.66		Aq. Sol...
log10WS	-1.66		Estimat...
log10WS	-1.69		Rytting...
logPoct/wat	0.939		Crippen Calculated Property
McVol	165.570	ml/mol	McGowan Calculated Property
Pc	3181.14	kPa	Joback Calculated Property
Inp	[1640.00; 1702.90]
Inp	1642.00		NIST
Inp	1649.00		NIST
Inp	1645.00		NIST
Inp	1655.00		NIST
Inp	1665.00		NIST
Inp	1646.00		NIST
Inp	1642.00		NIST
Inp	1680.00		NIST
Inp	1641.00		NIST
Inp	1641.00		NIST
Inp	1665.00		NIST
Inp	Outlier 1702.90		NIST
Inp	1650.00		NIST
Inp	1642.00		NIST
Inp	1640.00		NIST
Inp	1660.00		NIST
Inp	1640.00		NIST
Inp	1667.00		NIST
Inp	1667.00		NIST
Inp	1665.00		NIST
Inp	1660.00		NIST
Inp	1680.00		NIST
Tboil	748.55	K	Joback Calculated Property
Tc	1001.43	K	Joback Calculated Property
Tfus	400.90	K	Aq. Sol...
Vc	0.622	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[494.44; 587.91]	J/mol×K	[748.55; 1001.43]
Cp,gas	494.44	J/mol×K	748.55	Joback Calculated Property
Cp,gas	512.28	J/mol×K	790.70	Joback Calculated Property
Cp,gas	529.20	J/mol×K	832.84	Joback Calculated Property
Cp,gas	545.22	J/mol×K	874.99	Joback Calculated Property
Cp,gas	560.34	J/mol×K	917.14	Joback Calculated Property
Cp,gas	574.57	J/mol×K	959.29	Joback Calculated Property
Cp,gas	587.91	J/mol×K	1001.43	Joback Calculated Property

Similar Compounds

Find more compounds similar to Butethal.

Sources

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• 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.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.