Chemical Properties of Doxepin (CAS 1668-19-5)

InChI

InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-

InChI Key

ODQWQRRAPPTVAG-BOPFTXTBSA-N

Formula

C19H21NO

SMILES

CN(C)CCC=C1c2ccccc2COc2ccccc21

Molecular Weight¹

279.38

CAS

1668-19-5

Other Names

• 1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-
• 11-(3-Dimethylaminopropylidene)-6,11-dihydrodibenz(b,e)oxipin
• 3-Dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-1-propanamine
• Dibenz(b,e)oxepin-«delta»11(6H),«gamma»-propylamine, N,N-dimethyl-
• Doxepine
• N,N-Dimethyldibenz(b,e)oxepin-«delta»11(6H),«gamma»-propylamine
• NSC 108160

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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

Property	Value	Unit	Source
ΔfusH°	40.66	kJ/mol	Joback Calculated Property
ΔvapH°	100.60	kJ/mol	Relay (1.0) Calculated Property
IE	7.77	eV	Relay (1.0) Calculated Property
log10WS	-3.40		Aq. Solubility Prediction
logPoct/wat	3.962		Crippen Calculated Property
McVol	231.740	ml/mol	McGowan Calculated Property
Inp	[2194.00; 2242.00]
Inp	2239.00		NIST
Inp	2215.00		NIST
Inp	2226.00		NIST
Inp	2231.00		NIST
Inp	2210.00		NIST
Inp	2210.00		NIST
Inp	2194.00		NIST
Inp	2210.00		NIST
Inp	2217.00		NIST
Inp	2196.00		NIST
Inp	2220.00		NIST
Inp	2235.00		NIST
Inp	2242.00		NIST
Inp	2217.00		NIST
Inp	2226.00		NIST
Inp	2242.00		NIST
Inp	2217.00		NIST
Tfus	399.04	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, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[661.84; 749.42]	J/mol×K	[755.08; 988.33]
Cp,gas	661.84	J/mol×K	755.08	Joback Calculated Property
Cp,gas	678.96	J/mol×K	793.95	Joback Calculated Property
Cp,gas	694.90	J/mol×K	832.83	Joback Calculated Property
Cp,gas	709.78	J/mol×K	871.70	Joback Calculated Property
Cp,gas	723.74	J/mol×K	910.58	Joback Calculated Property
Cp,gas	736.91	J/mol×K	949.45	Joback Calculated Property
Cp,gas	749.42	J/mol×K	988.33	Joback Calculated Property

Similar Compounds

Find more compounds similar to Doxepin.

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
• Joback Method
• Aqueous Solubility Prediction 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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