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_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°	40.14	kJ/mol	Joback Calculated Property
ΔvapH°	103.70	kJ/mol	Relay (1.0) Calculated Property
IE	7.83	eV	Relay (1.0) Calculated Property
log10WS	-3.27		Relay (1.0) Calculated Property
logPoct/wat	3.620		Crippen Calculated Property
McVol	217.650	ml/mol	McGowan Calculated Property
Inp	[2204.00; 2242.00]
Inp	2242.00		NIST
Inp	2219.00		NIST
Inp	2219.00		NIST
Inp	2204.00		NIST
Inp	2204.00		NIST
Tfus	409.50	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	[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

• 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.
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