Chemical Properties of diethadione (CAS 702-54-5)

InChI

InChI=1S/C8H13NO3/c1-3-8(4-2)5-12-7(11)9-6(8)10/h3-5H2,1-2H3,(H,9,10,11)

InChI Key

ORTYMGHCFWKXHO-UHFFFAOYSA-N

Formula

C8H13NO3

SMILES

CCC1(CC)COC(=O)NC1=O

Molecular Weight¹

171.19

CAS

702-54-5

• 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°	-208.15	kJ/mol	Joback Calculated Property
ΔfH°gas	-508.48	kJ/mol	Joback Calculated Property
ΔfusH°	18.60	kJ/mol	Joback Calculated Property
ΔvapH°	52.44	kJ/mol	Joback Calculated Property
log10WS	-1.63		Crippen Calculated Property
logPoct/wat	1.059		Crippen Calculated Property
McVol	131.710	ml/mol	McGowan Calculated Property
Pc	3673.09	kPa	Joback Calculated Property
Inp	[1395.00; 1405.00]
Inp	1405.00		NIST
Inp	1395.00		NIST
Tboil	613.37	K	Joback Calculated Property
Tc	860.66	K	Joback Calculated Property
Tfus	479.24	K	Joback Calculated Property
Vc	0.486	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[347.67; 433.49]	J/mol×K	[613.37; 860.66]
Cp,gas	347.67	J/mol×K	613.37	Joback Calculated Property
Cp,gas	363.66	J/mol×K	654.59	Joback Calculated Property
Cp,gas	378.90	J/mol×K	695.80	Joback Calculated Property
Cp,gas	393.46	J/mol×K	737.02	Joback Calculated Property
Cp,gas	407.37	J/mol×K	778.23	Joback Calculated Property
Cp,gas	420.70	J/mol×K	819.45	Joback Calculated Property
Cp,gas	433.49	J/mol×K	860.66	Joback Calculated Property

Similar Compounds

Find more compounds similar to diethadione.

Sources

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

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