Chemical Properties of Benz[a]anthracene, 7,12-dimethyl- (CAS 56-56-4)

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

56-56-4

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

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• 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	0.5744		Relay (1.0) Calculated Property
ΔcH°solid	-10301.00	kJ/mol	NIST
ΔfG°	511.36	kJ/mol	Joback Calculated Property
ΔfH°gas	277.00	kJ/mol	NIST
ΔfusH°	31.10	kJ/mol	Joback Calculated Property
ΔsubH°	134.00	kJ/mol	NIST
ΔvapH°	114.51	kJ/mol	Relay (1.0) Calculated Property
IE	7.21	eV	Relay (1.0) Calculated Property
log10WS	[-7.02; -7.02]
log10WS	-7.02		Aq. Solubility Prediction
log10WS	-7.02		Estimated Solubility
logPoct/wat	5.763		Crippen Calculated Property
McVol	210.520	ml/mol	McGowan Calculated Property
Pc	2200.01	kPa	Joback Calculated Property
Tboil	717.62	K	Relay (1.0) Calculated Property
Tc	1010.45	K	Relay (1.0) Calculated Property
Tfus	395.65	K	Aq. Solubility Prediction
Vc	0.795	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[259.71; 648.11]	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			-8.63300e+01
Coefficient B			1.57584e+00
Coefficient C			-1.23740e-03
Coefficient D			3.96000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.71	J/mol×K	273.00	Calculated Property
Cp,gas	333.83	J/mol×K	353.78	Calculated Property
Cp,gas	397.29	J/mol×K	434.56	Calculated Property
Cp,gas	451.33	J/mol×K	515.33	Calculated Property
Cp,gas	497.22	J/mol×K	596.11	Calculated Property
Cp,gas	536.20	J/mol×K	676.89	Calculated Property
Cp,gas	569.53	J/mol×K	757.67	Calculated Property
Cp,gas	598.45	J/mol×K	838.44	Calculated Property
Cp,gas	624.23	J/mol×K	919.22	Calculated Property
Cp,gas	648.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0025720; 0.0007272]	Pa×s	[395.65; 709.75]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-8.81746e+00
Coefficient B			1.12934e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			395.65
Temperature range, max.			709.75
η	0.0025720	Pa×s	395.65	Calculated Property
η	0.0020407	Pa×s	430.55	Calculated Property
η	0.0016764	Pa×s	465.45	Calculated Property
η	0.0014154	Pa×s	500.35	Calculated Property
η	0.0012217	Pa×s	535.25	Calculated Property
η	0.0010737	Pa×s	570.15	Calculated Property
η	0.0009577	Pa×s	605.05	Calculated Property
η	0.0008650	Pa×s	639.95	Calculated Property
η	0.0007896	Pa×s	674.85	Calculated Property
η	0.0007272	Pa×s	709.75	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[525.01; 791.55]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.52074e+01
Coefficient B			-7.83311e+03
Coefficient C			0.00000e+00
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

• Cheméo Relay (1.0)
• 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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