Chemical Properties of 1H-Phenalen-1-one (CAS 548-39-0)

InChI

InChI=1S/C13H8O/c14-12-8-7-10-4-1-3-9-5-2-6-11(12)13(9)10/h1-8H

InChI Key

WWBGWPHHLRSTFI-UHFFFAOYSA-N

Formula

C13H8O

SMILES

O=C1C=Cc2cccc3cccc1c23

Molecular Weight¹

180.20

CAS

548-39-0

Other Names

• Phenalen-1-one
• Perinaphthenone
• Phenalenone
• 7-Perinaphthenone
• Perinaphthanone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	115.22	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	17.50	kJ/mol	Joback Calculated Property
ΔvapH°	83.75	kJ/mol	Relay (1.0) Calculated Property
IE	8.20 ± 0.04	eV	NIST
log10WS	-3.85		Relay (1.0) Calculated Property
logPoct/wat	3.049		Crippen Calculated Property
McVol	137.220	ml/mol	McGowan Calculated Property
Inp	[317.00; 1759.00]
Inp	1751.00		NIST
Inp	1759.00		NIST
Inp	320.74		NIST
Inp	319.70		NIST
Inp	319.80		NIST
Inp	317.42		NIST
Inp	317.00		NIST
Inp	320.74		NIST
Inp	317.42		NIST
Inp	1751.00		NIST
Tboil	617.86	K	Relay (1.0) Calculated Property
Tfus	388.91	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, 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.

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[162.30; 415.53]	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			-5.76500e+01
Coefficient B			9.90300e-01
Coefficient C			-7.36120e-04
Coefficient D			2.19000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	162.30	J/mol×K	273.00	Calculated Property
Cp,gas	210.26	J/mol×K	353.78	Calculated Property
Cp,gas	251.65	J/mol×K	434.56	Calculated Property
Cp,gas	287.17	J/mol×K	515.33	Calculated Property
Cp,gas	317.49	J/mol×K	596.11	Calculated Property
Cp,gas	343.32	J/mol×K	676.89	Calculated Property
Cp,gas	365.34	J/mol×K	757.67	Calculated Property
Cp,gas	384.26	J/mol×K	838.44	Calculated Property
Cp,gas	400.76	J/mol×K	919.22	Calculated Property
Cp,gas	415.53	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1H-Phenalen-1-one.

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

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.
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