Chemical Properties of Dibenzo-p-dioxin, 2,3,7-trichloro- (CAS 33857-28-2)

InChI

InChI=1S/C12H5Cl3O2/c13-6-1-2-9-10(3-6)17-12-5-8(15)7(14)4-11(12)16-9/h1-5H

InChI Key

ZSIZNEVHVVRPFF-UHFFFAOYSA-N

Formula

C12H5Cl3O2

SMILES

Clc1ccc2c(c1)Oc1cc(Cl)c(Cl)cc1O2

Molecular Weight¹

287.53

CAS

33857-28-2

Other Names

• 2,3,7-Trichlorodibenzo-p-dioxin
• 2,3,7-trichlorodibenzodioxin

• 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_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	-134.04	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.69	kJ/mol	Joback Calculated Property
ΔvapH°	98.67	kJ/mol	Relay (1.0) Calculated Property
IE	7.86	eV	Relay (1.0) Calculated Property
log10WS	-8.26		Relay (1.0) Calculated Property
logPoct/wat	5.545		Crippen Calculated Property
McVol	170.020	ml/mol	McGowan Calculated Property
Inp	[2160.00; 2189.00]
Inp	2160.00		NIST
Inp	2160.00		NIST
Inp	2160.00		NIST
Inp	2181.00		NIST
Inp	2188.00		NIST
Inp	2189.00		NIST
Inp	2181.00		NIST
Inp	2188.00		NIST
Inp	2160.00		NIST
Tboil	617.09	K	Relay (1.0) Calculated Property
Tfus	435.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value

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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[212.41; 421.32]	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			1.79200e+01
Coefficient B			8.89900e-01
Coefficient C			-7.11600e-04
Coefficient D			2.25100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	212.41	J/mol×K	273.00	Calculated Property
Cp,gas	253.65	J/mol×K	353.78	Calculated Property
Cp,gas	288.73	J/mol×K	434.56	Calculated Property
Cp,gas	318.34	J/mol×K	515.33	Calculated Property
Cp,gas	343.22	J/mol×K	596.11	Calculated Property
Cp,gas	364.06	J/mol×K	676.89	Calculated Property
Cp,gas	381.57	J/mol×K	757.67	Calculated Property
Cp,gas	396.48	J/mol×K	838.44	Calculated Property
Cp,gas	409.49	J/mol×K	919.22	Calculated Property
Cp,gas	421.32	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024230; 0.0005476]	Pa×s	[435.15; 693.52]	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			-1.00147e+01
Coefficient B			1.73708e+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.			435.15
Temperature range, max.			693.52
η	0.0024230	Pa×s	435.15	Calculated Property
η	0.0018926	Pa×s	463.86	Calculated Property
η	0.0015215	Pa×s	492.57	Calculated Property
η	0.0012529	Pa×s	521.27	Calculated Property
η	0.0010529	Pa×s	549.98	Calculated Property
η	0.0009002	Pa×s	578.69	Calculated Property
η	0.0007811	Pa×s	607.40	Calculated Property
η	0.0006865	Pa×s	636.10	Calculated Property
η	0.0006102	Pa×s	664.81	Calculated Property
η	0.0005476	Pa×s	693.52	Calculated Property

Similar Compounds

Find more compounds similar to Dibenzo-p-dioxin, 2,3,7-trichloro-.

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
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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