Chemical Properties of 1-Nitroanthraquinone (CAS 82-34-8)

InChI

InChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H

InChI Key

YCANAXVBJKNANM-UHFFFAOYSA-N

Formula

C14H7NO4

SMILES

O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]

Molecular Weight¹

253.21

CAS

82-34-8

Other Names

• 1-Nitroanthrachinon
• 1-nitro-9,10-anthracenedione
• 9,10-Anthracenedione, 1-nitro-
• Anthraquinone, 1-nitro-
• «alpha»-Nitroanthraquinone

• 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	-86.09	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	28.48	kJ/mol	Joback Calculated Property
ΔvapH°	105.47	kJ/mol	Relay (1.0) Calculated Property
IE	9.72	eV	Relay (1.0) Calculated Property
log10WS	-4.54		Relay (1.0) Calculated Property
logPoct/wat	2.370		Crippen Calculated Property
McVol	170.300	ml/mol	McGowan Calculated Property
Inp	[394.38; 394.38]
Inp	394.38		NIST
Inp	394.38		NIST
Tboil	654.00	K	Relay (1.0) Calculated Property
Tfus	455.99	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

Property	Value	Unit	Temperature (K)	Source
ΔsubH	[108.90; 139.70]	kJ/mol	[396.00; 423.50]
ΔsubH	108.90 ± 2.10	kJ/mol	396.00	NIST
ΔsubH	139.70	kJ/mol	423.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[214.71; 511.22]	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			-7.46000e+00
Coefficient B			9.47260e-01
Coefficient C			-5.11480e-04
Coefficient D			8.29000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	214.71	J/mol×K	273.00	Calculated Property
Cp,gas	267.31	J/mol×K	353.78	Calculated Property
Cp,gas	314.39	J/mol×K	434.56	Calculated Property
Cp,gas	356.21	J/mol×K	515.33	Calculated Property
Cp,gas	393.02	J/mol×K	596.11	Calculated Property
Cp,gas	425.09	J/mol×K	676.89	Calculated Property
Cp,gas	452.68	J/mol×K	757.67	Calculated Property
Cp,gas	476.06	J/mol×K	838.44	Calculated Property
Cp,gas	495.49	J/mol×K	919.22	Calculated Property
Cp,gas	511.22	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1-Nitroanthraquinone.

Mixtures

• Carbon dioxide + 1-Nitroanthraquinone

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
• Solubility of 1-aminoanthraquinone and 1-nitroanthraquinone in supercritical carbon dioxide
• Joback Method
• McGowan Method
• NIST Webbook

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