Chemical Properties of Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy- (CAS 138-56-7)

InChI

InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)

InChI Key

FEZBIKUBAYAZIU-UHFFFAOYSA-N

Formula

C21H28N2O5

SMILES

COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC

Molecular Weight¹

388.46

CAS

138-56-7

Other Names

• Trimethobenzamide
• N-[p-[2-(Dimethylamino)ethoxy]benzyl]-3,4,5-trimethoxybenzamide

• 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

Property	Value	Unit	Source
ΔfusH°	51.14	kJ/mol	Joback Calculated Property
logPoct/wat	2.583		Crippen Calculated Property
McVol	304.240	ml/mol	McGowan Calculated Property
Inp	[3287.00; 3287.00]
Inp	3287.00		NIST
Inp	3287.00		NIST

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	[440.89; 991.46]	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			7.06430e+01
Coefficient B			1.52240e+00
Coefficient C			-6.11340e-04
Coefficient D			9.76000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	440.89	J/mol×K	273.00	Calculated Property
Cp,gas	533.15	J/mol×K	353.78	Calculated Property
Cp,gas	617.57	J/mol×K	434.56	Calculated Property
Cp,gas	694.17	J/mol×K	515.33	Calculated Property
Cp,gas	762.99	J/mol×K	596.11	Calculated Property
Cp,gas	824.06	J/mol×K	676.89	Calculated Property
Cp,gas	877.41	J/mol×K	757.67	Calculated Property
Cp,gas	923.08	J/mol×K	838.44	Calculated Property
Cp,gas	961.08	J/mol×K	919.22	Calculated Property
Cp,gas	991.46	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Benzamide, N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-.

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.
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