Chemical Properties of Doxepin M(Nor-HO), diacetylated, isomer # 1

InChI

InChI=1S/C22H23NO4/c1-15(24)23(3)13-7-11-19-18-9-5-4-8-17(18)14-26-22-20(19)10-6-12-21(22)27-16(2)25/h4-6,8-12H,7,13-14H2,1-3H3/b19-11-

InChI Key

KTFIZIRUAOKHNH-ODLFYWEKSA-N

Formula

C22H23NO4

SMILES

CC(=O)Oc1cccc2c1OCc1ccccc1C2=CCCN(C)C(C)=O

Molecular Weight¹

365.42

• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

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 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	[382.06; 901.93]	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			-4.77080e+01
Coefficient B			1.89556e+00
Coefficient C			-1.26378e-03
Coefficient D			3.17860e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	382.06	J/mol×K	273.00	Calculated Property
Cp,gas	478.80	J/mol×K	353.78	Calculated Property
Cp,gas	563.45	J/mol×K	434.56	Calculated Property
Cp,gas	637.02	J/mol×K	515.33	Calculated Property
Cp,gas	700.51	J/mol×K	596.11	Calculated Property
Cp,gas	754.92	J/mol×K	676.89	Calculated Property
Cp,gas	801.26	J/mol×K	757.67	Calculated Property
Cp,gas	840.54	J/mol×K	838.44	Calculated Property
Cp,gas	873.76	J/mol×K	919.22	Calculated Property
Cp,gas	901.93	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Doxepin M(Nor-HO), diacetylated, isomer # 1.

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.