Chemical Properties of Anthraquinone, 2-amino- (CAS 117-79-3)

InChI

InChI=1S/C14H9NO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H,15H2

InChI Key

XOGPDSATLSAZEK-UHFFFAOYSA-N

Formula

C14H9NO2

SMILES

Nc1ccc2c(c1)C(=O)c1ccccc1C2=O

Molecular Weight¹

223.23

CAS

117-79-3

Other Names

• 9,10-Anthracenedione, 2-amino-
• «beta»-Aminoanthraquinone
• 2-Amino-9,10-anthraquinone
• 2-Aminoanthraquinone
• AAQ
• NCI-C01876
• 2-Amino-9,10-anthracenedione
• 2-AAQ
• «beta»-Anthraquinonylamine
• beta-Aminoanthraquinone
• NSC 5

• 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).
• 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	-84.82	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.31	kJ/mol	Joback Calculated Property
IE	8.08	eV	Relay (1.0) Calculated Property
log10WS	-3.94		Relay (1.0) Calculated Property
logPoct/wat	2.044		Crippen Calculated Property
McVol	162.860	ml/mol	McGowan Calculated Property
Inp	[406.00; 408.00]
Inp	406.00		NIST
Inp	406.03		NIST
Inp	407.06		NIST
Inp	408.00		NIST
Inp	406.00		NIST
Tboil	685.16	K	Relay (1.0) Calculated Property
Tfus	524.00 ± 1.00	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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	[207.91; 500.96]	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			-6.46000e+00
Coefficient B			9.09800e-01
Coefficient C			-4.76480e-04
Coefficient D			7.41000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	207.91	J/mol×K	273.00	Calculated Property
Cp,gas	259.05	J/mol×K	353.78	Calculated Property
Cp,gas	305.00	J/mol×K	434.56	Calculated Property
Cp,gas	345.99	J/mol×K	515.33	Calculated Property
Cp,gas	382.26	J/mol×K	596.11	Calculated Property
Cp,gas	414.04	J/mol×K	676.89	Calculated Property
Cp,gas	441.57	J/mol×K	757.67	Calculated Property
Cp,gas	465.07	J/mol×K	838.44	Calculated Property
Cp,gas	484.79	J/mol×K	919.22	Calculated Property
Cp,gas	500.96	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Anthraquinone, 2-amino-.

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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