Chemical Properties of 1,4-Naphthalenedione, 2-(acetyloxy)- (CAS 1785-65-5)

InChI

InChI=1S/C12H8O4/c1-7(13)16-11-6-10(14)8-4-2-3-5-9(8)12(11)15/h2-6H,1H3

InChI Key

QHISPATYFAPAKC-UHFFFAOYSA-N

Formula

C12H8O4

SMILES

CC(=O)OC1=CC(=O)c2ccccc2C1=O

Molecular Weight¹

216.19

CAS

1785-65-5

Other Names

• 1,4-Naphthoquinone, 2-hydroxy-, acetate
• 2-Acetoxy-1,4-naphthoquinone
• 2-Hydroxy-1,4-naphthoquinone acetate

• 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_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	-475.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.67	kJ/mol	Joback Calculated Property
ΔvapH°	87.78	kJ/mol	Relay (1.0) Calculated Property
IE	9.27	eV	Relay (1.0) Calculated Property
log10WS	-3.00		Relay (1.0) Calculated Property
logPoct/wat	1.513		Crippen Calculated Property
McVol	151.600	ml/mol	McGowan Calculated Property
Inp	[1833.00; 1833.00]
Inp	1833.00		NIST
Inp	1833.00		NIST
Tboil	599.65	K	Relay (1.0) Calculated Property
Tfus	398.54	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[199.90; 463.74]	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			3.14200e+01
Coefficient B			6.66320e-01
Coefficient C			-1.60000e-04
Coefficient D			-7.40000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	199.90	J/mol×K	273.00	Calculated Property
Cp,gas	243.85	J/mol×K	353.78	Calculated Property
Cp,gas	284.69	J/mol×K	434.56	Calculated Property
Cp,gas	322.18	J/mol×K	515.33	Calculated Property
Cp,gas	356.09	J/mol×K	596.11	Calculated Property
Cp,gas	386.19	J/mol×K	676.89	Calculated Property
Cp,gas	412.23	J/mol×K	757.67	Calculated Property
Cp,gas	434.00	J/mol×K	838.44	Calculated Property
Cp,gas	451.24	J/mol×K	919.22	Calculated Property
Cp,gas	463.74	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Naphthalenedione, 2-(acetyloxy)-.

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

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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