Chemical Properties of Cycloheptyl-5-spirobarbituric acid

InChI

InChI=1S/C10H14N2O3/c13-7-10(5-3-1-2-4-6-10)8(14)12-9(15)11-7/h1-6H2,(H2,11,12,13,14,15)

InChI Key

RSWPVXFVQHCCCI-UHFFFAOYSA-N

Formula

C10H14N2O3

SMILES

O=C1NC(=O)C2(CCCCCC2)C(=O)N1

Molecular Weight¹

210.23

• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	15.67	kJ/mol	Joback Calculated Property
IE	9.52	eV	Relay (1.0) Calculated Property
log10WS	[-3.17; -3.17]
log10WS	-3.17		Aq. Solubility Prediction
log10WS	-3.17		Estimated Solubility
logPoct/wat	0.693		Crippen Calculated Property
McVol	154.710	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[188.52; 565.89]	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			-5.02100e+01
Coefficient B			9.84700e-01
Coefficient C			-4.17000e-04
Coefficient D			4.84000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	188.52	J/mol×K	273.00	Calculated Property
Cp,gas	248.11	J/mol×K	353.78	Calculated Property
Cp,gas	302.92	J/mol×K	434.56	Calculated Property
Cp,gas	353.12	J/mol×K	515.33	Calculated Property
Cp,gas	398.85	J/mol×K	596.11	Calculated Property
Cp,gas	440.27	J/mol×K	676.89	Calculated Property
Cp,gas	477.53	J/mol×K	757.67	Calculated Property
Cp,gas	510.79	J/mol×K	838.44	Calculated Property
Cp,gas	540.19	J/mol×K	919.22	Calculated Property
Cp,gas	565.89	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cycloheptyl-5-spirobarbituric acid.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

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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