Chemical Properties of PENTAPHENE

InChI

InChI=1S/C22H14/c1-3-7-17-13-21-19(11-15(17)5-1)9-10-20-12-16-6-2-4-8-18(16)14-22(20)21/h1-14H

InChI Key

JQQSUOJIMKJQHS-UHFFFAOYSA-N

Formula

C22H14

SMILES

c1ccc2cc3c(ccc4cc5ccccc5cc43)cc2c1

Molecular Weight¹

278.35

Other Names

• pentapheno

• 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).
• 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
ω	0.6067		Relay (1.0) Calculated Property
ΔfG°	644.48	kJ/mol	Joback Calculated Property
ΔfH°gas	361.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.69	kJ/mol	Joback Calculated Property
ΔvapH°	130.06	kJ/mol	Relay (1.0) Calculated Property
IE	[7.27; 7.53]	eV
IE	7.27	eV	NIST
IE	7.34 ± 0.04	eV	NIST
IE	Outlier 7.53	eV	NIST
IE	7.35	eV	NIST
IE	7.27 ± 0.02	eV	NIST
IE	7.27	eV	NIST
log10WS	-9.02		Relay (1.0) Calculated Property
logPoct/wat	6.299		Crippen Calculated Property
McVol	219.240	ml/mol	McGowan Calculated Property
Pc	2347.36	kPa	Joback Calculated Property
Inp	[495.80; 496.83]
Inp	496.83		NIST
Inp	496.83		NIST
Inp	496.67		NIST
Inp	496.67		NIST
Inp	496.83		NIST
Inp	Outlier 495.80		NIST
Inp	496.83		NIST
Inp	496.67		NIST
Tboil	796.59	K	Relay (1.0) Calculated Property
Tc	1100.20	K	Relay (1.0) Calculated Property
Tfus	530.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Vc	0.834	m3/kmol	Relay (1.0) Calculated Property

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[258.59; 663.55]	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			-1.33890e+02
Coefficient B			1.82160e+00
Coefficient C			-1.54996e-03
Coefficient D			5.25800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	258.59	J/mol×K	273.00	Calculated Property
Cp,gas	339.84	J/mol×K	353.78	Calculated Property
Cp,gas	408.15	J/mol×K	434.56	Calculated Property
Cp,gas	465.18	J/mol×K	515.33	Calculated Property
Cp,gas	512.59	J/mol×K	596.11	Calculated Property
Cp,gas	552.04	J/mol×K	676.89	Calculated Property
Cp,gas	585.20	J/mol×K	757.67	Calculated Property
Cp,gas	613.73	J/mol×K	838.44	Calculated Property
Cp,gas	639.29	J/mol×K	919.22	Calculated Property
Cp,gas	663.55	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022785; 0.0012295]	Pa×s	[530.15; 763.11]	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			-8.10511e+00
Coefficient B			1.07136e+03
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.			530.15
Temperature range, max.			763.11
η	0.0022785	Pa×s	530.15	Calculated Property
η	0.0020739	Pa×s	556.03	Calculated Property
η	0.0019036	Pa×s	581.92	Calculated Property
η	0.0017600	Pa×s	607.80	Calculated Property
η	0.0016378	Pa×s	633.69	Calculated Property
η	0.0015326	Pa×s	659.57	Calculated Property
η	0.0014414	Pa×s	685.46	Calculated Property
η	0.0013617	Pa×s	711.34	Calculated Property
η	0.0012916	Pa×s	737.22	Calculated Property
η	0.0012295	Pa×s	763.11	Calculated Property

Similar Compounds

Find more compounds similar to PENTAPHENE.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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