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

• 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	0.5448		Relay (1.0) Calculated Property
ΔfG°	-107.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-584.44	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	15.67	kJ/mol	Joback Calculated Property
ΔvapH°	94.54	kJ/mol	Relay (1.0) 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
Pc	4244.08	kPa	Joback Calculated Property
Tboil	603.76	K	Relay (1.0) Calculated Property
Tc	878.63	K	Relay (1.0) Calculated Property
Tfus	518.45	K	Relay (1.0) Calculated Property
Vc	0.508	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[484.05; 585.18]	J/mol×K	[772.77; 1069.58]
Cp,gas	484.05	J/mol×K	772.77	Joback Calculated Property
Cp,gas	504.43	J/mol×K	822.24	Joback Calculated Property
Cp,gas	523.35	J/mol×K	871.71	Joback Calculated Property
Cp,gas	540.85	J/mol×K	921.18	Joback Calculated Property
Cp,gas	556.97	J/mol×K	970.65	Joback Calculated Property
Cp,gas	571.73	J/mol×K	1020.12	Joback Calculated Property
Cp,gas	585.18	J/mol×K	1069.58	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

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