Chemical Properties of Pyrene, 1-ethyl-

InChI

InChI=1S/C18H14/c1-2-12-6-7-15-9-8-13-4-3-5-14-10-11-16(12)18(15)17(13)14/h3-11H,2H2,1H3

InChI Key

ZWAMZDRREBOHIO-UHFFFAOYSA-N

Formula

C18H14

SMILES

CCc1ccc2ccc3cccc4ccc1c2c34

Molecular Weight¹

230.31

Other Names

• 1-ethylpyrene

• 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	0.5837		Relay (1.0) Calculated Property
ΔfH°gas	201.08	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	29.29	kJ/mol	Joback Calculated Property
ΔvapH°	96.18	kJ/mol	Relay (1.0) Calculated Property
IE	7.44	eV	Relay (1.0) Calculated Property
log10WS	-6.69		Relay (1.0) Calculated Property
logPoct/wat	5.146		Crippen Calculated Property
McVol	186.640	ml/mol	McGowan Calculated Property
Pc	2472.73	kPa	Joback Calculated Property
Inp	[385.02; 386.60]
Inp	385.35		NIST
Inp	385.02		NIST
Inp	385.35		NIST
Inp	Outlier 386.60		NIST
Inp	385.35		NIST
Inp	385.35		NIST
Inp	385.02		NIST
Tboil	690.80	K	Relay (1.0) Calculated Property
Tc	968.52	K	Relay (1.0) Calculated Property
Tfus	365.65 ± 2.00	K	NIST
Vc	0.728	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	[230.99; 575.71]	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			-9.63490e+01
Coefficient B			1.52052e+00
Coefficient C			-1.30116e-03
Coefficient D			4.52700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	230.99	J/mol×K	273.00	Calculated Property
Cp,gas	298.77	J/mol×K	353.78	Calculated Property
Cp,gas	355.84	J/mol×K	434.56	Calculated Property
Cp,gas	403.63	J/mol×K	515.33	Calculated Property
Cp,gas	443.58	J/mol×K	596.11	Calculated Property
Cp,gas	477.11	J/mol×K	676.89	Calculated Property
Cp,gas	505.66	J/mol×K	757.67	Calculated Property
Cp,gas	530.65	J/mol×K	838.44	Calculated Property
Cp,gas	553.53	J/mol×K	919.22	Calculated Property
Cp,gas	575.71	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030094; 0.0013361]	Pa×s	[365.65; 663.57]	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			-7.61457e+00
Coefficient B			6.61300e+02
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			365.65
Temperature range, max.			663.57
η	0.0030094	Pa×s	365.65	Calculated Property
η	0.0025899	Pa×s	398.75	Calculated Property
η	0.0022807	Pa×s	431.86	Calculated Property
η	0.0020451	Pa×s	464.96	Calculated Property
η	0.0018607	Pa×s	498.06	Calculated Property
η	0.0017129	Pa×s	531.16	Calculated Property
η	0.0015922	Pa×s	564.27	Calculated Property
η	0.0014921	Pa×s	597.37	Calculated Property
η	0.0014079	Pa×s	630.47	Calculated Property
η	0.0013361	Pa×s	663.57	Calculated Property

Similar Compounds

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

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Outlier This icon means that the value is more than 2 standard deviations away from the property mean.
These property values are available through the Cheméo API. A free account gives you an access key.