Chemical Properties of Dibenzo[b,e][1,4]dioxin, 1-chloro- (CAS 39227-53-7)

InChI

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

InChI Key

VGGGRWRBGXENKI-UHFFFAOYSA-N

Formula

C12H7ClO2

SMILES

Clc1cccc2c1Oc1ccccc1O2

Molecular Weight¹

218.64

CAS

39227-53-7

Other Names

• 1-Chlorodibenzo-p-dioxin
• Dibenzo-p-dioxin, 1-chloro-
• 1-Chlorodibenzodioxin
• 1-Chlorodibenzo[b,e] [1,4]dioxin

• ω : Acentric Factor.
• 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_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
ω	0.5112		Relay (1.0) Calculated Property
ΔfG°	142.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-67.92	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.07	kJ/mol	Joback Calculated Property
ΔsubH°	95.20 ± 1.10	kJ/mol	NIST
ΔvapH°	83.09	kJ/mol	Relay (1.0) Calculated Property
IE	7.84	eV	Relay (1.0) Calculated Property
log10WS	-6.25		Relay (1.0) Calculated Property
logPoct/wat	4.238		Crippen Calculated Property
McVol	145.540	ml/mol	McGowan Calculated Property
Pc	3585.64	kPa	Joback Calculated Property
Inp	[1811.00; 1812.00]
Inp	1811.00		NIST
Inp	1812.00		NIST
Tboil	573.66	K	Relay (1.0) Calculated Property
Tc	884.63	K	Relay (1.0) Calculated Property
Tfus	378.00 ± 1.00	K	NIST
Vc	0.558	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔfusH	23.20	kJ/mol	378.20	NIST
ΔsubH	[98.60; 100.50]	kJ/mol	[320.50; 325.50]
ΔsubH	98.60	kJ/mol	320.50	NIST
ΔsubH	100.50 ± 0.80	kJ/mol	325.50	NIST

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	[0.0026628; 0.0005463]	Pa×s	[378.00; 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.			378.00
Temperature range, max.			629.99
η	0.0026628	Pa×s	378.00	Calculated Property
η	0.0020264	Pa×s	406.00	Calculated Property
η	0.0015975	Pa×s	434.00	Calculated Property
η	0.0012961	Pa×s	462.00	Calculated Property
η	0.0010770	Pa×s	490.00	Calculated Property
η	0.0009131	Pa×s	518.00	Calculated Property
η	0.0007873	Pa×s	545.99	Calculated Property
η	0.0006888	Pa×s	573.99	Calculated Property
η	0.0006101	Pa×s	601.99	Calculated Property
η	0.0005463	Pa×s	629.99	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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