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°	104.03	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	404.54	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[278.07; 700.34]	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			-8.16580e+01
Coefficient B			1.61012e+00
Coefficient C			-1.16252e-03
Coefficient D			3.34400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	278.07	J/mol×K	273.00	Calculated Property
Cp,gas	357.27	J/mol×K	353.78	Calculated Property
Cp,gas	425.94	J/mol×K	434.56	Calculated Property
Cp,gas	485.13	J/mol×K	515.33	Calculated Property
Cp,gas	535.89	J/mol×K	596.11	Calculated Property
Cp,gas	579.28	J/mol×K	676.89	Calculated Property
Cp,gas	616.37	J/mol×K	757.67	Calculated Property
Cp,gas	648.20	J/mol×K	838.44	Calculated Property
Cp,gas	675.84	J/mol×K	919.22	Calculated Property
Cp,gas	700.34	J/mol×K	1000.00	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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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