Chemical Properties of Spiro[cyclooctane-1,5'(6'H)-pyrimidine]-2',4',6'(1'H,3'H)-trione

InChI

InChI=1S/C11H16N2O3/c14-8-11(9(15)13-10(16)12-8)6-4-2-1-3-5-7-11/h1-7H2,(H2,12,13,14,15,16)

InChI Key

RQNKKIXVVHCBKY-UHFFFAOYSA-N

Formula

C11H16N2O3

SMILES

O=C1NC(=O)C2(CCCCCCC2)C(=O)N1

Molecular Weight¹

224.26

Other Names

• cyclooctyl-5-spirobarbituric acid

• ω : Acentric Factor.
• 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).
• 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).
• P_c : Critical Pressure (kPa).
• 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
ω	0.5485		Relay (1.0) Calculated Property
ΔfG°	-111.59	kJ/mol	Joback Calculated Property
ΔfH°gas	-612.01	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	16.16	kJ/mol	Joback Calculated Property
ΔvapH°	97.45	kJ/mol	Relay (1.0) Calculated Property
IE	9.45	eV	Relay (1.0) Calculated Property
log10WS	[-3.17; -2.98]
log10WS	-2.98		Aq. Solubility Prediction
log10WS	-2.98		Estimated Solubility
log10WS	-3.17		Rytting (2005)
logPoct/wat	1.083		Crippen Calculated Property
McVol	168.800	ml/mol	McGowan Calculated Property
Pc	3877.12	kPa	Joback Calculated Property
Tboil	616.06	K	Relay (1.0) Calculated Property
Tc	893.25	K	Relay (1.0) Calculated Property
Tfus	514.27	K	Relay (1.0) Calculated Property
Vc	0.551	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[543.37; 646.59]	J/mol×K	[799.92; 1097.98]
Cp,gas	543.37	J/mol×K	799.92	Joback Calculated Property
Cp,gas	564.79	J/mol×K	849.60	Joback Calculated Property
Cp,gas	584.49	J/mol×K	899.27	Joback Calculated Property
Cp,gas	602.49	J/mol×K	948.95	Joback Calculated Property
Cp,gas	618.83	J/mol×K	998.63	Joback Calculated Property
Cp,gas	633.52	J/mol×K	1048.30	Joback Calculated Property
Cp,gas	646.59	J/mol×K	1097.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to Spiro[cyclooctane-1,5'(6'H)-pyrimidine]-2',4',6'(1'H,3'H)-trione.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• Aqueous and cosolvent solubility data for drug-like organic compounds
• McGowan Method

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