Chemical Properties of Desmethyldoxepin (CAS 1225-56-5)

InChI

InChI=1S/C18H19NO/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-20-18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10-

InChI Key

HVKCEFHNSNZIHO-YBEGLDIGSA-N

Formula

C18H19NO

SMILES

CNCCC=C1c2ccccc2COc2ccccc21

Molecular Weight¹

265.35

CAS

1225-56-5

Other Names

• Nordoxepin

• 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°	423.43	kJ/mol	Joback Calculated Property
ΔfH°gas	125.91	kJ/mol	Joback Calculated Property
ΔfusH°	40.14	kJ/mol	Joback Calculated Property
ΔvapH°	73.49	kJ/mol	Joback Calculated Property
log10WS	-4.93		Crippen Calculated Property
logPoct/wat	3.620		Crippen Calculated Property
McVol	217.650	ml/mol	McGowan Calculated Property
Pc	2229.20	kPa	Joback Calculated Property
Inp	[2204.00; 2242.00]
Inp	2242.00		NIST
Inp	2219.00		NIST
Inp	2219.00		NIST
Inp	2204.00		NIST
Tboil	769.73	K	Joback Calculated Property
Tc	1008.42	K	Joback Calculated Property
Tfus	482.27	K	Joback Calculated Property
Vc	0.825	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[621.43; 702.76]	J/mol×K	[769.73; 1008.42]
Cp,gas	621.43	J/mol×K	769.73	Joback Calculated Property
Cp,gas	637.34	J/mol×K	809.51	Joback Calculated Property
Cp,gas	652.13	J/mol×K	849.29	Joback Calculated Property
Cp,gas	665.95	J/mol×K	889.07	Joback Calculated Property
Cp,gas	678.91	J/mol×K	928.85	Joback Calculated Property
Cp,gas	691.13	J/mol×K	968.63	Joback Calculated Property
Cp,gas	702.76	J/mol×K	1008.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to Desmethyldoxepin.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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