Chemical Properties of BENZO[A]CORONENE

InChI

InChI=1S/C28H14/c1-2-4-20-19(3-1)21-13-11-17-9-7-15-5-6-16-8-10-18-12-14-22(20)28-26(18)24(16)23(15)25(17)27(21)28/h1-14H

InChI Key

NQSLOOOUQZYGEB-UHFFFAOYSA-N

Formula

C28H14

SMILES

c1ccc2c(c1)c1ccc3ccc4ccc5ccc6ccc2c2c6c5c4c3c12

Molecular Weight¹

350.42

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• 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
ΔfH°gas	511.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.05	kJ/mol	Joback Calculated Property
ΔvapH°	170.36	kJ/mol	Relay (1.0) Calculated Property
IE	[7.08; 7.08]	eV
IE	7.08	eV	NIST
IE	7.08	eV	NIST
IE	7.08	eV	NIST
log10WS	-10.64		Relay (1.0) Calculated Property
logPoct/wat	8.072		Crippen Calculated Property
McVol	258.300	ml/mol	McGowan Calculated Property
Pc	2051.17	kPa	Joback Calculated Property
Inp	[655.84; 656.34]
Inp	655.84		NIST
Inp	656.34		NIST
Inp	655.84		NIST
Tboil	903.63	K	Relay (1.0) Calculated Property
Tc	1302.98	K	Relay (1.0) Calculated Property
Tfus	629.69	K	Relay (1.0) Calculated Property
Vc	1.069	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[319.30; 774.85]	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			-1.83390e+02
Coefficient B			2.42760e+00
Coefficient C			-2.40196e-03
Coefficient D			9.32600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	319.30	J/mol×K	273.00	Calculated Property
Cp,gas	416.11	J/mol×K	353.78	Calculated Property
Cp,gas	494.48	J/mol×K	434.56	Calculated Property
Cp,gas	557.38	J/mol×K	515.33	Calculated Property
Cp,gas	607.75	J/mol×K	596.11	Calculated Property
Cp,gas	648.53	J/mol×K	676.89	Calculated Property
Cp,gas	682.69	J/mol×K	757.67	Calculated Property
Cp,gas	713.16	J/mol×K	838.44	Calculated Property
Cp,gas	742.90	J/mol×K	919.22	Calculated Property
Cp,gas	774.85	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0530229; 0.0576081]	Pa×s	[754.60; 893.30]	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			-2.40287e+00
Coefficient B			-4.03080e+02
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.			754.60
Temperature range, max.			893.30
η	0.0530229	Pa×s	754.60	Calculated Property
η	0.0535928	Pa×s	770.01	Calculated Property
η	0.0541461	Pa×s	785.42	Calculated Property
η	0.0546835	Pa×s	800.83	Calculated Property
η	0.0552057	Pa×s	816.25	Calculated Property
η	0.0557132	Pa×s	831.66	Calculated Property
η	0.0562066	Pa×s	847.07	Calculated Property
η	0.0566866	Pa×s	862.48	Calculated Property
η	0.0571536	Pa×s	877.89	Calculated Property
η	0.0576081	Pa×s	893.30	Calculated Property

Similar Compounds

Find more compounds similar to BENZO[A]CORONENE.

Sources

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

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