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-
• Dibenz(b,e)oxepin-«delta»11(6H),«gamma»-propylamine, N,N-dimethyl-
• Doxepine
• N,N-Dimethyldibenz(b,e)oxepin-«delta»11(6H),«gamma»-propylamine
• N,N-Dimethyldibenz(b,e)oxepin-«delta»11(6H),«gamma»-propylamine
• NSC 108160

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	453.24	kJ/mol	Joback Calculated Property
ΔfH°gas	119.33	kJ/mol	Joback Calculated Property
ΔfusH°	40.66	kJ/mol	Joback Calculated Property
ΔvapH°	71.33	kJ/mol	Joback Calculated Property
log10WS	-3.40		Aq. Sol...
logPoct/wat	3.962		Crippen Calculated Property
McVol	231.740	ml/mol	McGowan Calculated Property
Pc	2012.70	kPa	Joback 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
Tboil	754.88	K	Joback Calculated Property
Tc	988.07	K	Joback Calculated Property
Tfus	473.35	K	Joback Calculated Property
Vc	0.864	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[661.75; 749.34]	J/mol×K	[754.88; 988.07]
Cp,gas	661.75	J/mol×K	754.88	Joback Calculated Property
Cp,gas	678.87	J/mol×K	793.74	Joback Calculated Property
Cp,gas	694.81	J/mol×K	832.61	Joback Calculated Property
Cp,gas	709.69	J/mol×K	871.47	Joback Calculated Property
Cp,gas	723.66	J/mol×K	910.34	Joback Calculated Property
Cp,gas	736.83	J/mol×K	949.20	Joback Calculated Property
Cp,gas	749.34	J/mol×K	988.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to Doxepin.

Sources

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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