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-p-dioxin
• 2-Chlorodibenzo-para-dioxin
• 2-chloro-dibenzo[b,e][1,4]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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-5574.80 ± 2.80	kJ/mol	NIST
ΔfG°	142.48	kJ/mol	Joback Calculated Property
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°	62.30	kJ/mol	Joback Calculated Property
IE	7.71 ± 0.00	eV	NIST
log10WS	-5.87		Aq. Sol...
logPoct/wat	4.238		Crippen Calculated Property
McVol	145.540	ml/mol	McGowan Calculated Property
Pc	3585.64	kPa	Joback Calculated Property
Inp	[1825.00; 1826.00]
Inp	1825.00		NIST
Inp	1826.00		NIST
Tboil	640.73	K	Joback Calculated Property
Tc	899.71	K	Joback Calculated Property
Tfus	362.00 ± 0.10	K	NIST
Vc	0.548	m3/kmol	Joback Calculated Property

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

• 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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