Chemical Properties of Dibenzo[b,E][1,4]dioxin, 2,7-dichloro- (CAS 33857-26-0)

InChI

InChI=1S/C12H6Cl2O2/c13-7-1-3-9-11(5-7)16-10-4-2-8(14)6-12(10)15-9/h1-6H

InChI Key

NBFMTHWVRBOVPE-UHFFFAOYSA-N

Formula

C12H6Cl2O2

SMILES

Clc1ccc2c(c1)Oc1ccc(Cl)cc1O2

Molecular Weight¹

253.08

CAS

33857-26-0

Other Names

• 2,7-Dichlorodibenzo[b,e] [1,4]dioxin
• 2,7-dichlorodibenzo-1,4-dioxin
• 2,7-dichlorodibenzo-p-dioxin
• 2,7-dichlorodibenzo[b,e][1,4]dioxin
• 2,7-dichlorodibenzodioxin
• 2,7-dichlorodioxin
• Dcdd
• NCI-C03667
• dibenzo-p-dioxin, 2,7-dichloro-

• 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_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	-113.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	36.88	kJ/mol	Joback Calculated Property
ΔvapH°	90.07	kJ/mol	Relay (1.0) Calculated Property
IE	7.79	eV	Relay (1.0) Calculated Property
log10WS	-7.83		Aq. Solubility Prediction
logPoct/wat	4.891		Crippen Calculated Property
McVol	157.780	ml/mol	McGowan Calculated Property
Inp	[1976.00; 1996.00]
Inp	1985.00		NIST
Inp	1976.00		NIST
Inp	1985.00		NIST
Inp	1985.00		NIST
Inp	1995.00		NIST
Inp	1996.00		NIST
Inp	1985.00		NIST
Tboil	602.16	K	Relay (1.0) Calculated Property
Tfus	474.65	K	Aq. Solubility Prediction

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	[105.50; 113.80]	kJ/mol	[344.00; 375.50]
ΔsubH	105.50	kJ/mol	344.00	NIST
ΔsubH	113.80 ± 2.00	kJ/mol	375.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[196.45; 416.09]	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			-9.27000e+00
Coefficient B			9.42600e-01
Coefficient C			-7.58240e-04
Coefficient D			2.41000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	196.45	J/mol×K	273.00	Calculated Property
Cp,gas	239.97	J/mol×K	353.78	Calculated Property
Cp,gas	276.93	J/mol×K	434.56	Calculated Property
Cp,gas	308.10	J/mol×K	515.33	Calculated Property
Cp,gas	334.24	J/mol×K	596.11	Calculated Property
Cp,gas	356.10	J/mol×K	676.89	Calculated Property
Cp,gas	374.45	J/mol×K	757.67	Calculated Property
Cp,gas	390.06	J/mol×K	838.44	Calculated Property
Cp,gas	403.69	J/mol×K	919.22	Calculated Property
Cp,gas	416.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0014510; 0.0005534]	Pa×s	[474.65; 661.95]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-9.94228e+00
Coefficient B			1.61702e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			474.65
Temperature range, max.			661.95
η	0.0014510	Pa×s	474.65	Calculated Property
η	0.0012575	Pa×s	495.46	Calculated Property
η	0.0011025	Pa×s	516.27	Calculated Property
η	0.0009765	Pa×s	537.08	Calculated Property
η	0.0008728	Pa×s	557.89	Calculated Property
η	0.0007864	Pa×s	578.71	Calculated Property
η	0.0007137	Pa×s	599.52	Calculated Property
η	0.0006519	Pa×s	620.33	Calculated Property
η	0.0005990	Pa×s	641.14	Calculated Property
η	0.0005534	Pa×s	661.95	Calculated Property

Similar Compounds

Find more compounds similar to Dibenzo[b,E][1,4]dioxin, 2,7-dichloro-.

Mixtures

• Dibenzo[b,E][1,4]dioxin, 2,7-dichloro- + Water
• potassium chloride + Dibenzo[b,E][1,4]dioxin, 2,7-dichloro- + Water
• Dibenzo[b,E][1,4]dioxin, 2,7-dichloro- + sodium chloride + 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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