Chemical Properties of Benzylpiperazine-M (desethylene-), 2AC

InChI

InChI=1S/C13H18N2O2/c1-11(16)14-8-9-15(12(2)17)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,14,16)

InChI Key

HRQWXMJJAOLWEO-UHFFFAOYSA-N

Formula

C13H18N2O2

SMILES

CC(=O)NCCN(Cc1ccccc1)C(C)=O

Molecular Weight¹

234.29

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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, Ionization energy, Log10 of Water solubility in mol/l 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	[257.55; 624.44]	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			-4.00170e+01
Coefficient B			1.30404e+00
Coefficient C			-8.38400e-04
Coefficient D			1.98820e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.55	J/mol×K	273.00	Calculated Property
Cp,gas	325.19	J/mol×K	353.78	Calculated Property
Cp,gas	384.65	J/mol×K	434.56	Calculated Property
Cp,gas	436.56	J/mol×K	515.33	Calculated Property
Cp,gas	481.53	J/mol×K	596.11	Calculated Property
Cp,gas	520.20	J/mol×K	676.89	Calculated Property
Cp,gas	553.20	J/mol×K	757.67	Calculated Property
Cp,gas	581.15	J/mol×K	838.44	Calculated Property
Cp,gas	604.69	J/mol×K	919.22	Calculated Property
Cp,gas	624.44	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzylpiperazine-M (desethylene-), 2AC.

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

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