Chemical Properties of Dibenz[b,f]][1,4]oxazepine (CAS 257-07-8)

InChI

InChI=1S/C13H9NO/c1-3-7-12-10(5-1)9-14-11-6-2-4-8-13(11)15-12/h1-9H

InChI Key

NPUACKRELIJTFM-UHFFFAOYSA-N

Formula

C13H9NO

SMILES

C1=Nc2ccccc2Oc2ccccc21

Molecular Weight¹

195.22

CAS

257-07-8

Other Names

• CR
• EA 3547
• Dibenzoxazepine
• Cr (lacrimator)
• Dibenz(b,f)-1,4-oxazepin
• dibenz-(b,f)-1,4-oxazephine

• ω : Acentric Factor.
• 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).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• I : 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
ω	0.4997		Relay (1.0) Calculated Property
ΔfG°	393.22	kJ/mol	Joback Calculated Property
ΔfH°gas	206.32	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.13	kJ/mol	Joback Calculated Property
ΔvapH°	80.09	kJ/mol	Relay (1.0) Calculated Property
IE	7.50	eV	Relay (1.0) Calculated Property
log10WS	-4.10		Relay (1.0) Calculated Property
logPoct/wat	3.543		Crippen Calculated Property
McVol	147.200	ml/mol	McGowan Calculated Property
Pc	3704.46	kPa	Joback Calculated Property
Inp	[1800.00; 1811.00]
Inp	1811.00		NIST
Inp	1800.00		NIST
Inp	1811.00		NIST
I	[2813.00; 2813.40]
I	2813.40		NIST
I	2813.00		NIST
I	2813.00		NIST
I	2813.40		NIST
Tboil	589.50	K	Relay (1.0) Calculated Property
Tc	901.78	K	Relay (1.0) Calculated Property
Tfus	378.65	K	Relay (1.0) Calculated Property
Vc	0.550	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[377.12; 449.17]	J/mol×K	[651.38; 922.92]
Cp,gas	377.12	J/mol×K	651.38	Joback Calculated Property
Cp,gas	392.36	J/mol×K	696.64	Joback Calculated Property
Cp,gas	406.16	J/mol×K	741.89	Joback Calculated Property
Cp,gas	418.63	J/mol×K	787.15	Joback Calculated Property
Cp,gas	429.87	J/mol×K	832.40	Joback Calculated Property
Cp,gas	440.02	J/mol×K	877.66	Joback Calculated Property
Cp,gas	449.17	J/mol×K	922.92	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dibenz[b,f]][1,4]oxazepine.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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