Chemical Properties of Cyclobarbital M (OH, -H2O)

InChI

InChI=1S/C12H14N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-4,6H,2,5,7H2,1H3,(H2,13,14,15,16,17)

InChI Key

QYYZSKOKTPFFLD-UHFFFAOYSA-N

Formula

C12H14N2O3

SMILES

CCC1(C2=CC=CCC2)C(=O)NC(=O)NC1=O

Molecular Weight¹

234.25

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	22.90	kJ/mol	Joback Calculated Property
log10WS	-2.68		Relay (1.0) Calculated Property
logPoct/wat	1.025		Crippen Calculated Property
McVol	174.290	ml/mol	McGowan Calculated Property
Inp	[2170.00; 2170.00]
Inp	2170.00		NIST
Inp	2170.00		NIST
Tfus	477.29	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, 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, Ionization energy 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	[220.55; 603.43]	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			-2.21690e+01
Coefficient B			1.00322e+00
Coefficient C			-4.33320e-04
Coefficient D			5.57000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	220.55	J/mol×K	273.00	Calculated Property
Cp,gas	280.98	J/mol×K	353.78	Calculated Property
Cp,gas	336.53	J/mol×K	434.56	Calculated Property
Cp,gas	387.37	J/mol×K	515.33	Calculated Property
Cp,gas	433.68	J/mol×K	596.11	Calculated Property
Cp,gas	475.64	J/mol×K	676.89	Calculated Property
Cp,gas	513.41	J/mol×K	757.67	Calculated Property
Cp,gas	547.19	J/mol×K	838.44	Calculated Property
Cp,gas	577.13	J/mol×K	919.22	Calculated Property
Cp,gas	603.43	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Cyclobarbital M (OH, -H2O).

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
• Crippen Method
• Joback Method
• 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.
These property values are available through the Cheméo API. A free account gives you an access key.