Chemical Properties of Doxepin M(HO), acetylated, isomer # 2

InChI

InChI=1S/C21H23NO3/c1-15(23)25-17-10-11-21-20(13-17)19(9-6-12-22(2)3)18-8-5-4-7-16(18)14-24-21/h4-5,7-11,13H,6,12,14H2,1-3H3/b19-9-

InChI Key

GAUAFNSGTMTBJR-OCKHKDLRSA-N

Formula

C21H23NO3

SMILES

CC(=O)Oc1ccc2c(c1)C(=CCCN(C)C)c1ccccc1CO2

Molecular Weight¹

337.41

• 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	[359.92; 861.32]	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			-5.41580e+01
Coefficient B			1.82856e+00
Coefficient C			-1.22808e-03
Coefficient D			3.15000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	359.92	J/mol×K	273.00	Calculated Property
Cp,gas	452.99	J/mol×K	353.78	Calculated Property
Cp,gas	534.39	J/mol×K	434.56	Calculated Property
Cp,gas	605.13	J/mol×K	515.33	Calculated Property
Cp,gas	666.20	J/mol×K	596.11	Calculated Property
Cp,gas	718.59	J/mol×K	676.89	Calculated Property
Cp,gas	763.30	J/mol×K	757.67	Calculated Property
Cp,gas	801.33	J/mol×K	838.44	Calculated Property
Cp,gas	833.67	J/mol×K	919.22	Calculated Property
Cp,gas	861.32	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Doxepin M(HO), acetylated, isomer # 2.

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.