Chemical Properties of Benz[a]anthracene, 1,12-dimethyl- (CAS 313-74-6)

InChI

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

InChI Key

XDOAGYHDDFESMV-UHFFFAOYSA-N

Formula

C20H16

SMILES

Cc1cccc2ccc3cc4ccccc4c(C)c3c12

Molecular Weight¹

256.34

CAS

313-74-6

Other Names

• 1,12-Dimethylbenz[a]anthracene
• 1',9-Dimethyl-1,2-benzanthracene
• Benz[b]anthracene, 7,12-dimethyl
• 1,12-Dimethylbenzo[a]anthracene

• 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_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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.
• 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	0.5798		Relay (1.0) Calculated Property
ΔcH°solid	-10295.80 ± 2.00	kJ/mol	NIST
ΔfG°	511.36	kJ/mol	Joback Calculated Property
ΔfH°gas	254.50	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	138.90 ± 2.80	kJ/mol	NIST
ΔfusH°	31.10	kJ/mol	Joback Calculated Property
ΔvapH°	113.35	kJ/mol	Relay (1.0) Calculated Property
IE	7.05	eV	Relay (1.0) Calculated Property
log10WS	-7.30		Relay (1.0) Calculated Property
logPoct/wat	5.763		Crippen Calculated Property
McVol	210.520	ml/mol	McGowan Calculated Property
Pc	2200.01	kPa	Joback Calculated Property
Inp	[436.43; 2822.00]
Inp	2822.00		NIST
Inp	440.30		NIST
Inp	436.82		NIST
Inp	436.43		NIST
Inp	436.82		NIST
Inp	2822.00		NIST
Tboil	720.11	K	Relay (1.0) Calculated Property
Tc	1009.68	K	Relay (1.0) Calculated Property
Tfus	398.03	K	Relay (1.0) Calculated Property
Vc	0.793	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	135.00	kJ/mol	384.50	NIST
ΔvapH	[88.90; 112.90]	kJ/mol	[387.50; 402.00]
ΔvapH	107.80	kJ/mol	387.50	NIST
ΔvapH	88.90	kJ/mol	398.00	NIST
ΔvapH	112.90	kJ/mol	402.00	NIST

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	[0.0014862; 0.0007272]	Pa×s	[489.76; 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.			489.76
Temperature range, max.			709.75
η	0.0014862	Pa×s	489.76	Calculated Property
η	0.0013319	Pa×s	514.20	Calculated Property
η	0.0012055	Pa×s	538.65	Calculated Property
η	0.0011007	Pa×s	563.09	Calculated Property
η	0.0010125	Pa×s	587.53	Calculated Property
η	0.0009377	Pa×s	611.97	Calculated Property
η	0.0008736	Pa×s	636.42	Calculated Property
η	0.0008181	Pa×s	660.86	Calculated Property
η	0.0007697	Pa×s	685.30	Calculated Property
η	0.0007272	Pa×s	709.75	Calculated Property

Similar Compounds

Find more compounds similar to Benz[a]anthracene, 1,12-dimethyl-.

Sources

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

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