Chemical Properties of Naph[2,1,8,7:4,10,5]anthra[1,9,8-abcd]coronene (CAS 41163-25-1)

InChI

InChI=1S/C38H16/c1-5-19-9-13-23-25-15-11-21-7-3-18-4-8-22-12-16-26-24-14-10-20-6-2-17(1)27-29(19)33(23)37(34(24)30(20)27)38-35(25)31(21)28(18)32(22)36(26)38/h1-16H

InChI Key

BEWSIRCXMVBNRU-UHFFFAOYSA-N

Formula

C38H16

SMILES

c1cc2ccc3c4ccc5ccc6ccc7ccc8c9ccc%10ccc1c1c2c3c(c9c%101)c1c4c5c6c7c81

Molecular Weight¹

472.53

CAS

41163-25-1

Other Names

• Naphth[2',1',8',7':4,10,5]anthra[1,9,8-abcd]coronene

• 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
ΔfH°gas	723.62	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	69.40	kJ/mol	Joback Calculated Property
ΔvapH°	236.89	kJ/mol	Relay (1.0) Calculated Property
IE	[6.81; 6.90]	eV
IE	6.81 ± 0.02	eV	NIST
IE	6.90	eV	NIST
log10WS	-14.93		Relay (1.0) Calculated Property
logPoct/wat	10.999		Crippen Calculated Property
McVol	334.260	ml/mol	McGowan Calculated Property
Pc	1592.35	kPa	Joback Calculated Property
Tboil	1090.14	K	Relay (1.0) Calculated Property
Tc	1588.36	K	Relay (1.0) Calculated Property
Tfus	778.48	K	Relay (1.0) Calculated Property
Vc	1.464	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	[426.43; 998.69]	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			-2.53670e+02
Coefficient B			3.35040e+00
Coefficient C			-3.54124e-03
Coefficient D			1.44320e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	426.43	J/mol×K	273.00	Calculated Property
Cp,gas	552.31	J/mol×K	353.78	Calculated Property
Cp,gas	651.97	J/mol×K	434.56	Calculated Property
Cp,gas	729.97	J/mol×K	515.33	Calculated Property
Cp,gas	790.88	J/mol×K	596.11	Calculated Property
Cp,gas	839.25	J/mol×K	676.89	Calculated Property
Cp,gas	879.65	J/mol×K	757.67	Calculated Property
Cp,gas	916.65	J/mol×K	838.44	Calculated Property
Cp,gas	954.81	J/mol×K	919.22	Calculated Property
Cp,gas	998.69	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[7.8038373; 8.5067987]	Pa×s	[1067.02; 1122.89]	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			3.78814e+00
Coefficient B			-1.84970e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			1067.02
Temperature range, max.			1122.89
η	7.8038373	Pa×s	1067.02	Calculated Property
η	7.8824784	Pa×s	1073.23	Calculated Property
η	7.9609937	Pa×s	1079.44	Calculated Property
η	8.0393799	Pa×s	1085.64	Calculated Property
η	8.1176335	Pa×s	1091.85	Calculated Property
η	8.1957510	Pa×s	1098.06	Calculated Property
η	8.2737294	Pa×s	1104.27	Calculated Property
η	8.3515654	Pa×s	1110.47	Calculated Property
η	8.4292562	Pa×s	1116.68	Calculated Property
η	8.5067987	Pa×s	1122.89	Calculated Property

Similar Compounds

Find more compounds similar to Naph[2,1,8,7:4,10,5]anthra[1,9,8-abcd]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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