Chemical Properties of Dibenzo[fg,mn]phenanthro[2,1,10,9,8,7-vwxyza,b]heptaphene (CAS 34814-80-7)

InChI

InChI=1S/C42H20/c1-2-9-24-23(8-1)25-12-5-13-27-31-15-14-22-20-34-28-11-4-7-21-6-3-10-26(35(21)28)30-17-19-32-33-18-16-29(24)41(37(25)27)42(33)40(31)36(22)39(32)38(30)34/h1-20H

InChI Key

KSYHAESVGPXYEH-UHFFFAOYSA-N

Formula

C42H20

SMILES

c1ccc2c(c1)c1cccc3c4ccc5cc6c7cccc8cccc(c9ccc%10c%11ccc2c(c13)c%11c4c5c%10c96)c87

Molecular Weight¹

524.61

CAS

34814-80-7

• 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	736.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	73.81	kJ/mol	Joback Calculated Property
ΔvapH°	257.91	kJ/mol	Relay (1.0) Calculated Property
IE	[6.72; 6.72]	eV
IE	6.72 ± 0.02	eV	NIST
IE	6.72 ± 0.02	eV	NIST
log10WS	-15.97		Relay (1.0) Calculated Property
logPoct/wat	12.123		Crippen Calculated Property
McVol	382.020	ml/mol	McGowan Calculated Property
Pc	1353.63	kPa	Joback Calculated Property
Tboil	1159.70	K	Relay (1.0) Calculated Property
Tc	1654.43	K	Relay (1.0) Calculated Property
Tfus	656.12	K	Relay (1.0) Calculated Property
Vc	1.580	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	[478.77; 1149.57]	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			-2.62230e+02
Coefficient B			3.58000e+00
Coefficient C			-3.54780e-03
Coefficient D			1.37960e-06
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	478.77	J/mol×K	273.00	Calculated Property
Cp,gas	621.34	J/mol×K	353.78	Calculated Property
Cp,gas	736.73	J/mol×K	434.56	Calculated Property
Cp,gas	829.29	J/mol×K	515.33	Calculated Property
Cp,gas	903.38	J/mol×K	596.11	Calculated Property
Cp,gas	963.37	J/mol×K	676.89	Calculated Property
Cp,gas	1013.62	J/mol×K	757.67	Calculated Property
Cp,gas	1058.50	J/mol×K	838.44	Calculated Property
Cp,gas	1102.36	J/mol×K	919.22	Calculated Property
Cp,gas	1149.57	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[1.4148251; 1.5156345]	Pa×s	[1099.54; 1212.69]	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			1.08468e+00
Coefficient B			-8.11100e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			1099.54
Temperature range, max.			1212.69
η	1.4148251	Pa×s	1099.54	Calculated Property
η	1.4266729	Pa×s	1112.11	Calculated Property
η	1.4383518	Pa×s	1124.68	Calculated Property
η	1.4498649	Pa×s	1137.26	Calculated Property
η	1.4612154	Pa×s	1149.83	Calculated Property
η	1.4724064	Pa×s	1162.40	Calculated Property
η	1.4834409	Pa×s	1174.97	Calculated Property
η	1.4943218	Pa×s	1187.55	Calculated Property
η	1.5050520	Pa×s	1200.12	Calculated Property
η	1.5156345	Pa×s	1212.69	Calculated Property

Similar Compounds

Find more compounds similar to Dibenzo[fg,mn]phenanthro[2,1,10,9,8,7-vwxyza,b]heptaphene.

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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