Chemical Properties of 9,10-Anthracenedione, 1-chloro- (CAS 82-44-0)

InChI

InChI=1S/C14H7ClO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H

InChI Key

BOCJQSFSGAZAPQ-UHFFFAOYSA-N

Formula

C14H7ClO2

SMILES

O=C1c2ccccc2C(=O)c2c(Cl)cccc21

Molecular Weight¹

242.66

CAS

82-44-0

Other Names

• 1-Chloranthrachinon
• 1-Chloro-9,10-anthraquinone
• 1-chloroanthraquinone
• anthraquinone, 1-chloro-
• chloroanthraquinone
• «alpha»-Chloroanthraquinone
• «alpha»-Monochloroanthraquinone

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• EA : Electron affinity (eV).
• 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).
• 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
EA	1.71 ± 0.06	eV	NIST
ΔfH°gas	-118.42	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.31	kJ/mol	Joback Calculated Property
IE	9.36	eV	Relay (1.0) Calculated Property
log10WS	-5.54		Aq. Solubility Prediction
logPoct/wat	3.115		Crippen Calculated Property
McVol	165.120	ml/mol	McGowan Calculated Property
Tboil	643.36	K	Relay (1.0) Calculated Property
Tfus	[434.65; 435.20]	K
Tfus	435.20	K	Solubility Measurement and Modeling for 2-Benzoyl-3-chlorobenzoic Acid and 1-Chloroanthraquinone in Organic Solvents
Tfus	434.65	K	Aq. Solubility Prediction

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	[200.94; 473.26]	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			-6.00000e-02
Coefficient B			8.54700e-01
Coefficient C			-4.53480e-04
Coefficient D			7.21000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	200.94	J/mol×K	273.00	Calculated Property
Cp,gas	248.75	J/mol×K	353.78	Calculated Property
Cp,gas	291.64	J/mol×K	434.56	Calculated Property
Cp,gas	329.83	J/mol×K	515.33	Calculated Property
Cp,gas	363.57	J/mol×K	596.11	Calculated Property
Cp,gas	393.06	J/mol×K	676.89	Calculated Property
Cp,gas	418.55	J/mol×K	757.67	Calculated Property
Cp,gas	440.26	J/mol×K	838.44	Calculated Property
Cp,gas	458.42	J/mol×K	919.22	Calculated Property
Cp,gas	473.26	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 9,10-Anthracenedione, 1-chloro-.

Mixtures

• 9,10-Anthracenedione, 1-chloro- + Ethyl Acetate
• 9,10-Anthracenedione, 1-chloro- + Acetone
• 9,10-Anthracenedione, 1-chloro- + 1,4-Dioxane
• Toluene + 9,10-Anthracenedione, 1-chloro-

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
• Solubility Measurement and Modeling for 2-Benzoyl-3-chlorobenzoic Acid and 1-Chloroanthraquinone in Organic Solvents
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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