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
Cp,gas	[338.46; 394.64]	J/mol×K	[640.93; 899.99]
Cp,gas	338.46	J/mol×K	640.93	Joback Calculated Property
Cp,gas	350.00	J/mol×K	684.11	Joback Calculated Property
Cp,gas	360.50	J/mol×K	727.28	Joback Calculated Property
Cp,gas	370.09	J/mol×K	770.46	Joback Calculated Property
Cp,gas	378.89	J/mol×K	813.64	Joback Calculated Property
Cp,gas	387.03	J/mol×K	856.81	Joback Calculated Property
Cp,gas	394.64	J/mol×K	899.99	Joback Calculated Property
η	[0.0005245; 0.0017305]	Pa×s	[424.16; 640.93]
η	0.0017305	Pa×s	424.16	Joback Calculated Property
η	0.0013118	Pa×s	460.29	Joback Calculated Property
η	0.0010353	Pa×s	496.42	Joback Calculated Property
η	0.0008438	Pa×s	532.55	Joback Calculated Property
η	0.0007058	Pa×s	568.67	Joback Calculated Property
η	0.0006031	Pa×s	604.80	Joback Calculated Property
η	0.0005245	Pa×s	640.93	Joback Calculated Property
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

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.