Chemical Properties of Tribenzo[de,h,kl]naphtho[1,2,3,4-rst]tetraphene (CAS 187-96-2)

InChI

InChI=1S/C38H20/c1-2-14-24-23(13-1)33-27-17-5-9-21-10-7-19-29(31(21)27)35-25-15-3-4-16-26(25)36-30-20-8-12-22-11-6-18-28(32(22)30)34(24)38(36)37(33)35/h1-20H

InChI Key

SZPCSERRBCRIJE-UHFFFAOYSA-N

Formula

C38H20

SMILES

c1ccc2c(c1)c1c3cccc4cccc(c43)c3c4ccccc4c4c5cccc6cccc(c65)c2c4c13

Molecular Weight¹

476.57

CAS

187-96-2

• ω : Acentric Factor.
• 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_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	0.9340		Relay (1.0) Calculated Property
ΔfG°	1252.78	kJ/mol	Joback Calculated Property
ΔfH°gas	689.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	64.23	kJ/mol	Joback Calculated Property
ΔvapH°	224.63	kJ/mol	Relay (1.0) Calculated Property
IE	[6.06; 6.06]	eV
IE	6.06 ± 0.02	eV	NIST
IE	6.06 ± 0.02	eV	NIST
log10WS	-14.29		Relay (1.0) Calculated Property
logPoct/wat	10.941		Crippen Calculated Property
McVol	355.980	ml/mol	McGowan Calculated Property
Pc	1454.57	kPa	Joback Calculated Property
Tboil	1064.51	K	Relay (1.0) Calculated Property
Tc	1520.57	K	Relay (1.0) Calculated Property
Tfus	641.69	K	Relay (1.0) Calculated Property
Vc	1.412	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[438.29; 1075.37]	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			-2.29230e+02
Coefficient B			3.17600e+00
Coefficient C			-2.97980e-03
Coefficient D			1.10840e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	438.29	J/mol×K	273.00	Calculated Property
Cp,gas	570.50	J/mol×K	353.78	Calculated Property
Cp,gas	679.17	J/mol×K	434.56	Calculated Property
Cp,gas	767.82	J/mol×K	515.33	Calculated Property
Cp,gas	839.94	J/mol×K	596.11	Calculated Property
Cp,gas	899.04	J/mol×K	676.89	Calculated Property
Cp,gas	948.63	J/mol×K	757.67	Calculated Property
Cp,gas	992.21	J/mol×K	838.44	Calculated Property
Cp,gas	1033.29	J/mol×K	919.22	Calculated Property
Cp,gas	1075.37	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0838487; 0.0816967]	Pa×s	[951.46; 1111.45]	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			-2.65937e+00
Coefficient B			1.71860e+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.			951.46
Temperature range, max.			1111.45
η	0.0838487	Pa×s	951.46	Calculated Property
η	0.0835714	Pa×s	969.24	Calculated Property
η	0.0833050	Pa×s	987.01	Calculated Property
η	0.0830487	Pa×s	1004.79	Calculated Property
η	0.0828022	Pa×s	1022.56	Calculated Property
η	0.0825647	Pa×s	1040.34	Calculated Property
η	0.0823359	Pa×s	1058.12	Calculated Property
η	0.0821153	Pa×s	1075.89	Calculated Property
η	0.0819023	Pa×s	1093.67	Calculated Property
η	0.0816967	Pa×s	1111.45	Calculated Property

Similar Compounds

Find more compounds similar to Tribenzo[de,h,kl]naphtho[1,2,3,4-rst]tetraphene.

Sources

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

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