Chemical Properties of 11H-Indeno[2,1,7-cde]pyrene (CAS 59004-71-6)

InChI

InChI=1S/C21H12/c1-3-12-7-8-13-9-10-15-11-14-4-2-6-17-16(5-1)18(12)20(13)21(15)19(14)17/h1-10H,11H2

InChI Key

IRMHVODPYNKKAP-UHFFFAOYSA-N

Formula

C21H12

SMILES

c1cc2c3c(c1)c1cccc4ccc5ccc(c3c5c41)C2

Molecular Weight¹

264.32

CAS

59004-71-6

• 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	371.25	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.56	kJ/mol	Joback Calculated Property
ΔvapH°	124.45	kJ/mol	Relay (1.0) Calculated Property
IE	7.35	eV	Relay (1.0) Calculated Property
log10WS	-8.28		Relay (1.0) Calculated Property
logPoct/wat	5.641		Crippen Calculated Property
McVol	198.590	ml/mol	McGowan Calculated Property
Pc	2574.11	kPa	Joback Calculated Property
Inp	[474.21; 474.21]
Inp	474.21		NIST
Inp	474.21		NIST
Tboil	776.63	K	Relay (1.0) Calculated Property
Tc	1101.17	K	Relay (1.0) Calculated Property
Tfus	464.60	K	Relay (1.0) Calculated Property
Vc	0.829	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	[242.81; 603.14]	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			-1.47860e+02
Coefficient B			1.87940e+00
Coefficient C			-1.83540e-03
Coefficient D			7.07000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	242.81	J/mol×K	273.00	Calculated Property
Cp,gas	318.62	J/mol×K	353.78	Calculated Property
Cp,gas	380.27	J/mol×K	434.56	Calculated Property
Cp,gas	429.99	J/mol×K	515.33	Calculated Property
Cp,gas	470.03	J/mol×K	596.11	Calculated Property
Cp,gas	502.61	J/mol×K	676.89	Calculated Property
Cp,gas	529.98	J/mol×K	757.67	Calculated Property
Cp,gas	554.36	J/mol×K	838.44	Calculated Property
Cp,gas	578.01	J/mol×K	919.22	Calculated Property
Cp,gas	603.14	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0102272; 0.0108228]	Pa×s	[581.75; 743.73]	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			-4.32281e+00
Coefficient B			-1.51190e+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.			581.75
Temperature range, max.			743.73
η	0.0102272	Pa×s	581.75	Calculated Property
η	0.0103073	Pa×s	599.75	Calculated Property
η	0.0103833	Pa×s	617.75	Calculated Property
η	0.0104555	Pa×s	635.74	Calculated Property
η	0.0105242	Pa×s	653.74	Calculated Property
η	0.0105896	Pa×s	671.74	Calculated Property
η	0.0106519	Pa×s	689.74	Calculated Property
η	0.0107115	Pa×s	707.73	Calculated Property
η	0.0107684	Pa×s	725.73	Calculated Property
η	0.0108228	Pa×s	743.73	Calculated Property

Similar Compounds

Find more compounds similar to 11H-Indeno[2,1,7-cde]pyrene.

Sources

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

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