Chemical Properties of Benz[a]anthracene, 7,12-dimethyl- (CAS 57-97-6)

InChI

InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

InChI Key

ARSRBNBHOADGJU-UHFFFAOYSA-N

Formula

C20H16

SMILES

Cc1c2ccccc2c(C)c2c1ccc1ccccc12

Molecular Weight¹

256.34

CAS

57-97-6

Other Names

• 1,4-Dimethyl-2,3-benzphenanthrene
• 6,7-Dimethyl-1,2-benzanthracene
• 7,12-DMBA
• 7,12-Dimethyl-1,2-benzanthracene
• 7,12-Dimethylbenz(a)anthracene
• 7,12-Dimethylbenz[a]anthracene
• 7,12-Dimethylbenzanthracene
• 7,12-Dimethylbenzo[a]anthracene
• 7,12-dimethylbenzo[b]phenanthrene
• 9,10-Dimethyl-1,2-benzanthracene
• 9,10-Dimethyl-1,2-benzanthrazen
• 9,10-Dimethylbenz[a]anthracene
• Benz(a)anthracene, 9,10-dimethyl-
• DMBA
• NCI-C03918
• NSC 408823

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• P_vap : Vapor pressure (kPa).
• I_np : Non-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
ΔfG°	511.36	kJ/mol	Joback Calculated Property
ΔfH°gas	307.73	kJ/mol	Joback Calculated Property
ΔfusH°	31.10	kJ/mol	Joback Calculated Property
ΔvapH°	69.96	kJ/mol	Joback Calculated Property
IE	[7.10; 7.43]	eV
IE	7.10 ± 0.03	eV	NIST
IE	7.43	eV	NIST
log10WS	[-7.02; -7.02]
log10WS	-7.02		Aq. Sol...
log10WS	-7.02		Estimat...
logPoct/wat	5.763		Crippen Calculated Property
McVol	210.520	ml/mol	McGowan Calculated Property
Pc	2200.01	kPa	Joback Calculated Property
Inp	[442.03; 2713.00]
Inp	2711.00		NIST
Inp	2713.00		NIST
Inp	443.90		NIST
Inp	443.82		NIST
Inp	444.00		NIST
Inp	443.38		NIST
Inp	442.03		NIST
Inp	443.38		NIST
Inp	444.84		NIST
Inp	2711.00		NIST
Tboil	760.54	K	Joback Calculated Property
Tc	1013.66	K	Joback Calculated Property
Tfus	395.65	K	Aq. Sol...
Vc	0.814	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[570.63; 652.05]	J/mol×K	[760.54; 1013.66]
Cp,gas	570.63	J/mol×K	760.54	Joback Calculated Property
Cp,gas	586.13	J/mol×K	802.73	Joback Calculated Property
Cp,gas	600.62	J/mol×K	844.91	Joback Calculated Property
Cp,gas	614.28	J/mol×K	887.10	Joback Calculated Property
Cp,gas	627.28	J/mol×K	929.28	Joback Calculated Property
Cp,gas	639.81	J/mol×K	971.47	Joback Calculated Property
Cp,gas	652.05	J/mol×K	1013.66	Joback Calculated Property
η	[0.0006539; 0.0014862]	Pa×s	[489.76; 760.54]
η	0.0014862	Pa×s	489.76	Joback Calculated Property
η	0.0012234	Pa×s	534.89	Joback Calculated Property
η	0.0010381	Pa×s	580.02	Joback Calculated Property
η	0.0009019	Pa×s	625.15	Joback Calculated Property
η	0.0007987	Pa×s	670.28	Joback Calculated Property
η	0.0007181	Pa×s	715.41	Joback Calculated Property
η	0.0006539	Pa×s	760.54	Joback Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[525.01; 791.55]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.52074e+01
Coefficient B			-7.83311e+03
Temperature range, min.			525.01
Temperature range, max.			791.55
Pvap	1.33	kPa	525.01	Calculated Property
Pvap	2.96	kPa	554.63	Calculated Property
Pvap	6.05	kPa	584.24	Calculated Property
Pvap	11.55	kPa	613.86	Calculated Property
Pvap	20.79	kPa	643.47	Calculated Property
Pvap	35.51	kPa	673.09	Calculated Property
Pvap	57.99	kPa	702.70	Calculated Property
Pvap	91.02	kPa	732.32	Calculated Property
Pvap	137.95	kPa	761.93	Calculated Property
Pvap	202.66	kPa	791.55	Calculated Property

Similar Compounds

Find more compounds similar to Benz[a]anthracene, 7,12-dimethyl-.

Sources

• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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