Chemical Properties of Pyrene, 1-phenyl- (CAS 5101-27-9)

InChI

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

InChI Key

QRVQUBKLRBKFCG-UHFFFAOYSA-N

Formula

C22H14

SMILES

c1ccc(-c2ccc3ccc4cccc5ccc2c3c45)cc1

Molecular Weight¹

278.35

CAS

5101-27-9

Other Names

• 1-Phenylpyrene

• ω : Acentric Factor.
• 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
ω	0.6026		Relay (1.0) Calculated Property
ΔfH°gas	384.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.69	kJ/mol	Joback Calculated Property
ΔvapH°	121.63	kJ/mol	Relay (1.0) Calculated Property
IE	7.33	eV	Relay (1.0) Calculated Property
log10WS	-7.86		Relay (1.0) Calculated Property
logPoct/wat	6.251		Crippen Calculated Property
McVol	219.240	ml/mol	McGowan Calculated Property
Pc	2347.36	kPa	Joback Calculated Property
Inp	[457.93; 486.34]
Inp	457.93		NIST
Inp	486.34		NIST
Inp	486.34		NIST
Inp	457.93		NIST
Tboil	764.92	K	Relay (1.0) Calculated Property
Tc	1086.76	K	Relay (1.0) Calculated Property
Tfus	427.27	K	Relay (1.0) Calculated Property
Vc	0.849	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

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	[0.0022584; 0.0012295]	Pa×s	[532.48; 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
Temperature range, min.			532.48
Temperature range, max.			763.11
η	0.0022584	Pa×s	532.48	Calculated Property
η	0.0020591	Pa×s	558.11	Calculated Property
η	0.0018927	Pa×s	583.73	Calculated Property
η	0.0017521	Pa×s	609.36	Calculated Property
η	0.0016321	Pa×s	634.98	Calculated Property
η	0.0015287	Pa×s	660.61	Calculated Property
η	0.0014389	Pa×s	686.23	Calculated Property
η	0.0013603	Pa×s	711.86	Calculated Property
η	0.0012909	Pa×s	737.48	Calculated Property
η	0.0012295	Pa×s	763.11	Calculated Property

Similar Compounds

Find more compounds similar to Pyrene, 1-phenyl-.

Sources

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

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