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	[361.15; 362.00]	K
Tfus	361.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[180.50; 410.86]	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			-3.64600e+01
Coefficient B			9.95300e-01
Coefficient C			-8.04880e-04
Coefficient D			2.56900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	180.50	J/mol×K	273.00	Calculated Property
Cp,gas	226.29	J/mol×K	353.78	Calculated Property
Cp,gas	265.14	J/mol×K	434.56	Calculated Property
Cp,gas	297.86	J/mol×K	515.33	Calculated Property
Cp,gas	325.25	J/mol×K	596.11	Calculated Property
Cp,gas	348.14	J/mol×K	676.89	Calculated Property
Cp,gas	367.33	J/mol×K	757.67	Calculated Property
Cp,gas	383.64	J/mol×K	838.44	Calculated Property
Cp,gas	397.88	J/mol×K	919.22	Calculated Property
Cp,gas	410.86	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0031877; 0.0005463]	Pa×s	[361.57; 629.99]	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			-9.88858e+00
Coefficient B			1.49696e+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.			361.57
Temperature range, max.			629.99
η	0.0031877	Pa×s	361.57	Calculated Property
η	0.0023252	Pa×s	391.40	Calculated Property
η	0.0017736	Pa×s	421.22	Calculated Property
η	0.0014022	Pa×s	451.05	Calculated Property
η	0.0011413	Pa×s	480.87	Calculated Property
η	0.0009516	Pa×s	510.70	Calculated Property
η	0.0008095	Pa×s	540.52	Calculated Property
η	0.0007004	Pa×s	570.34	Calculated Property
η	0.0006147	Pa×s	600.17	Calculated Property
η	0.0005463	Pa×s	629.99	Calculated Property

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

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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