Chemical Properties of Dibenzo[b,e][1,4]dioxin, 2-chloro- (CAS 39227-54-8)

InChI

InChI=1S/C12H7ClO2/c13-8-5-6-11-12(7-8)15-10-4-2-1-3-9(10)14-11/h1-7H

InChI Key

GIUGGRUEPHPVNR-UHFFFAOYSA-N

Formula

C12H7ClO2

SMILES

Clc1ccc2c(c1)Oc1ccccc1O2

Molecular Weight¹

218.64

CAS

39227-54-8

Other Names

• 2-Chlorodibenzo-para-dioxin
• 2-chloro-dibenzo[b,e][1,4]dioxin
• 2-chlorodibenzo-p-dioxin
• Dibenzo-p-dioxin, 2-chloro-

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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
ΔcH°solid	-5574.80 ± 2.80	kJ/mol	NIST
ΔfH°gas	-74.10 ± 3.30	kJ/mol	NIST
ΔfH°solid	-171.30 ± 3.20	kJ/mol	NIST
ΔfusH°	33.07	kJ/mol	Joback Calculated Property
ΔsubH°	[97.20; 98.10]	kJ/mol
ΔsubH°	98.10 ± 1.10	kJ/mol	NIST
ΔsubH°	97.20	kJ/mol	NIST
ΔsubH°	97.24 ± 0.55	kJ/mol	NIST
ΔsubH°	97.20 ± 0.60	kJ/mol	NIST
ΔvapH°	84.84	kJ/mol	Relay (1.0) Calculated Property
IE	7.71 ± 0.00	eV	NIST
log10WS	-5.87		Aq. Solubility Prediction
logPoct/wat	4.238		Crippen Calculated Property
McVol	145.540	ml/mol	McGowan Calculated Property
Inp	[1825.00; 1826.00]
Inp	1825.00		NIST
Inp	1825.00		NIST
Inp	1826.00		NIST
Tboil	585.60	K	Relay (1.0) Calculated Property
Tfus	362.00 ± 0.10	K	NIST

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
Cp,gas	[338.40; 394.59]	J/mol×K	[640.73; 899.71]
Cp,gas	338.40	J/mol×K	640.73	Joback Calculated Property
Cp,gas	349.94	J/mol×K	683.89	Joback Calculated Property
Cp,gas	360.45	J/mol×K	727.06	Joback Calculated Property
Cp,gas	370.04	J/mol×K	770.22	Joback Calculated Property
Cp,gas	378.84	J/mol×K	813.38	Joback Calculated Property
Cp,gas	386.98	J/mol×K	856.54	Joback Calculated Property
Cp,gas	394.59	J/mol×K	899.71	Joback Calculated Property
η	[0.0005249; 0.0017305]	Pa×s	[424.16; 640.73]
η	0.0017305	Pa×s	424.16	Joback Calculated Property
η	0.0013121	Pa×s	460.25	Joback Calculated Property
η	0.0010357	Pa×s	496.35	Joback Calculated Property
η	0.0008442	Pa×s	532.45	Joback Calculated Property
η	0.0007062	Pa×s	568.54	Joback Calculated Property
η	0.0006035	Pa×s	604.63	Joback Calculated Property
η	0.0005249	Pa×s	640.73	Joback Calculated Property
ΔfusH	23.10	kJ/mol	362.20	NIST
ΔsubH	97.20	kJ/mol	326.50	NIST

Similar Compounds

Find more compounds similar to Dibenzo[b,e][1,4]dioxin, 2-chloro-.

Mixtures

• Dibenzo[b,e][1,4]dioxin, 2-chloro- + Water
• potassium chloride + Dibenzo[b,e][1,4]dioxin, 2-chloro- + Water
• sodium chloride + Dibenzo[b,e][1,4]dioxin, 2-chloro- + Water

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
• Solubilities of Selected PCDDs and PCDFs in Water and Various Chloride Solutions
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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