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

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

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	138.35	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.39	kJ/mol	Joback Calculated Property
ΔvapH°	114.34	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
Tboil	723.50	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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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	[225.24; 534.10]	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			-5.59400e+01
Coefficient B			1.28580e+00
Coefficient C			-1.02776e-03
Coefficient D			3.32000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	225.24	J/mol×K	273.00	Calculated Property
Cp,gas	285.01	J/mol×K	353.78	Calculated Property
Cp,gas	335.98	J/mol×K	434.56	Calculated Property
Cp,gas	379.17	J/mol×K	515.33	Calculated Property
Cp,gas	415.65	J/mol×K	596.11	Calculated Property
Cp,gas	446.47	J/mol×K	676.89	Calculated Property
Cp,gas	472.67	J/mol×K	757.67	Calculated Property
Cp,gas	495.31	J/mol×K	838.44	Calculated Property
Cp,gas	515.44	J/mol×K	919.22	Calculated Property
Cp,gas	534.10	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Bromobenzanthrone.

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.
These property values are available through the Cheméo API. A free account gives you an access key.