Chemical Properties of Hexabenzo[bc:ef:hi:kl:no:qr]coronene

InChI

InChI=1S/C42H18/c1-7-19-21-9-2-11-23-25-13-4-15-27-29-17-6-18-30-28-16-5-14-26-24-12-3-10-22-20(8-1)31(19)37-38(32(21)23)40(34(25)27)42(36(29)30)41(35(26)28)39(37)33(22)24/h1-18H

InChI Key

IVJZBYVRLJZOOQ-UHFFFAOYSA-N

Formula

C42H18

SMILES

c1cc2c3cccc4c5cccc6c7cccc8c9cccc%10c%11cccc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11

Molecular Weight¹

522.61

Other Names

• 1:12,2:3,4:5,6:7,8:9,10:11-Hexabenzocoronene
• Hexabenzo[bc,ef,hi,kl,no,qr]coronene

• ω : Acentric Factor.
• 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).
• 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	1.1269		Relay (1.0) Calculated Property
ΔfH°gas	793.72	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	76.39	kJ/mol	Joback Calculated Property
ΔvapH°	263.31	kJ/mol	Relay (1.0) Calculated Property
IE	[6.87; 7.10]	eV
IE	7.10 ± 0.10	eV	NIST
IE	6.87 ± 0.02	eV	NIST
IE	6.87	eV	NIST
IE	6.89	eV	NIST
log10WS	-16.88		Relay (1.0) Calculated Property
logPoct/wat	12.152		Crippen Calculated Property
McVol	371.160	ml/mol	McGowan Calculated Property
Pc	1413.31	kPa	Joback Calculated Property
Tboil	1166.86	K	Relay (1.0) Calculated Property
Tc	1682.30	K	Relay (1.0) Calculated Property
Tfus	741.34	K	Relay (1.0) Calculated Property
Vc	1.604	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[472.84; 1111.23]	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			-2.74450e+02
Coefficient B			3.66720e+00
Coefficient C			-3.82852e-03
Coefficient D			1.54700e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	472.84	J/mol×K	273.00	Calculated Property
Cp,gas	612.25	J/mol×K	353.78	Calculated Property
Cp,gas	723.13	J/mol×K	434.56	Calculated Property
Cp,gas	810.36	J/mol×K	515.33	Calculated Property
Cp,gas	878.85	J/mol×K	596.11	Calculated Property
Cp,gas	933.47	J/mol×K	676.89	Calculated Property
Cp,gas	979.13	J/mol×K	757.67	Calculated Property
Cp,gas	1020.71	J/mol×K	838.44	Calculated Property
Cp,gas	1063.12	J/mol×K	919.22	Calculated Property
Cp,gas	1111.23	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[15.4036521; 16.7034132]	Pa×s	[1157.32; 1220.11]	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			4.30883e+00
Coefficient B			-1.82188e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			1157.32
Temperature range, max.			1220.11
η	15.4036521	Pa×s	1157.32	Calculated Property
η	15.5496327	Pa×s	1164.30	Calculated Property
η	15.6952333	Pa×s	1171.27	Calculated Property
η	15.8404488	Pa×s	1178.25	Calculated Property
η	15.9852748	Pa×s	1185.22	Calculated Property
η	16.1297067	Pa×s	1192.20	Calculated Property
η	16.2737405	Pa×s	1199.18	Calculated Property
η	16.4173720	Pa×s	1206.15	Calculated Property
η	16.5605975	Pa×s	1213.13	Calculated Property
η	16.7034132	Pa×s	1220.11	Calculated Property

Similar Compounds

Find more compounds similar to Hexabenzo[bc:ef:hi:kl:no:qr]coronene.

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

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