Chemical Properties of 3-Bromobenzanthrone (CAS 81-96-9)

InChI

InChI=1S/C17H9BrO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H

InChI Key

WVECFEIAZAKUNF-UHFFFAOYSA-N

Formula

C17H9BrO

SMILES

O=C1c2ccccc2-c2ccc(Br)c3cccc1c23

Molecular Weight¹

309.16

CAS

81-96-9

Other Names

• 7H-Benz[de]anthracen-7-one, 3-bromo-
• Benzanthrone, 3-bromo-
• 3-Bromobenz[de]anthrone
• 7-Bromomesobenzanthrone
• 3-Brombenzanthrone
• 3-Bromo-7H-benz(de)anthracen-7-one
• 7H-Benz[de]anthracene-7-one, 3-bromo-
• 3-Bromo-7H-benzo[de]anthracen-7-one
• NSC 13976
• 3-bromobenz[de]anthracen-7-one

• 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).
• 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	0.6203		Relay (1.0) Calculated Property
ΔfG°	369.60	kJ/mol	Joback Calculated Property
ΔfH°gas	138.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.39	kJ/mol	Joback Calculated Property
ΔvapH°	115.03	kJ/mol	Relay (1.0) Calculated Property
IE	8.50	eV	NIST
log10WS	-7.18		Relay (1.0) Calculated Property
logPoct/wat	4.814		Crippen Calculated Property
McVol	191.620	ml/mol	McGowan Calculated Property
Pc	3135.00	kPa	Joback Calculated Property
Tboil	723.50	K	Relay (1.0) Calculated Property
Tc	1043.61	K	Relay (1.0) Calculated Property
Tfus	[445.65; 450.45]	K
Tfus	445.65 ± 0.50	K	NIST
Tfus	446.35 ± 0.30	K	NIST
Tfus	449.75 ± 0.35	K	NIST
Tfus	450.45 ± 0.25	K	NIST
Vc	0.708	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[489.72; 555.92]	J/mol×K	[817.47; 1096.44]
Cp,gas	489.72	J/mol×K	817.47	Joback Calculated Property
Cp,gas	501.89	J/mol×K	863.96	Joback Calculated Property
Cp,gas	513.35	J/mol×K	910.46	Joback Calculated Property
Cp,gas	524.27	J/mol×K	956.95	Joback Calculated Property
Cp,gas	534.88	J/mol×K	1003.45	Joback Calculated Property
Cp,gas	545.36	J/mol×K	1049.94	Joback Calculated Property
Cp,gas	555.92	J/mol×K	1096.44	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3-Bromobenzanthrone.

Sources

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

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