Chemical Properties of Dibenzo-p-dioxin (CAS 262-12-4)

InChI

InChI=1S/C12H8O2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

InChI Key

NFBOHOGPQUYFRF-UHFFFAOYSA-N

Formula

C12H8O2

SMILES

c1ccc2c(c1)Oc1ccccc1O2

Molecular Weight¹

184.19

CAS

262-12-4

Other Names

• NCI-C03656
• dibenzo-p-dioxine
• dibenzo[1,4]dioxin
• dibenzo[b,e][1,4]dioxin
• dibenzodioxin
• diphenylene dioxide
• oxanthrene
• phenodioxin

• 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	[-5716.70; -5716.70]	kJ/mol
ΔcH°solid	-5716.70 ± 4.10	kJ/mol	NIST
ΔcH°solid	-5716.70 ± 4.10	kJ/mol	NIST
ΔfH°gas	[-59.20; -59.20]	kJ/mol
ΔfH°gas	-59.20 ± 4.40	kJ/mol	NIST
ΔfH°gas	-59.20 ± 4.40	kJ/mol	NIST
ΔfH°gas	-59.20	kJ/mol	NIST
ΔfH°solid	[-148.70; -148.70]	kJ/mol
ΔfH°solid	-148.70 ± 4.40	kJ/mol	NIST
ΔfH°solid	-148.70 ± 4.40	kJ/mol	NIST
ΔfusH°	29.26	kJ/mol	Joback Calculated Property
ΔsubH°	[89.50; 91.50]	kJ/mol
ΔsubH°	91.50 ± 0.80	kJ/mol	NIST
ΔsubH°	89.60 ± 0.70	kJ/mol	NIST
ΔsubH°	89.50	kJ/mol	NIST
ΔvapH°	77.53	kJ/mol	Relay (1.0) Calculated Property
IE	[7.50; 8.10]	eV
IE	7.60 ± 0.00	eV	NIST
IE	7.60 ± 0.00	eV	NIST
IE	7.50	eV	NIST
IE	8.10 ± 0.03	eV	NIST
IE	7.70	eV	NIST
IE	7.78 ± 0.05	eV	NIST
log10WS	-5.32		Aq. Solubility Prediction
logPoct/wat	3.585		Crippen Calculated Property
McVol	133.300	ml/mol	McGowan Calculated Property
Inp	[267.27; 1612.00]
Inp	1612.00		NIST
Inp	1612.00		NIST
Inp	267.27		NIST
Inp	267.27		NIST
Tboil	561.57	K	Relay (1.0) Calculated Property
Tfus	[393.05; 395.70]	K
Tfus	395.40	K	Aq. Solubility Prediction
Tfus	395.70 ± 0.10	K	NIST
Tfus	393.05 ± 0.50	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

Property	Value	Unit	Temperature (K)	Source
ΔfusH	23.20	kJ/mol	395.70	NIST
ΔsubH	[89.55; 93.60]	kJ/mol	[318.00; 318.00]
ΔsubH	93.60 ± 1.20	kJ/mol	318.00	NIST
ΔsubH	89.55 ± 0.72	kJ/mol	318.00	NIST
ΔsubH	89.55	kJ/mol	318.00	NIST
ΔsubH	89.60 ± 0.70	kJ/mol	318.00	NIST
ΔsubH	92.30	kJ/mol	318.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[164.54; 405.63]	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			-6.36500e+01
Coefficient B			1.04800e+00
Coefficient C			-8.51520e-04
Coefficient D			2.72800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	164.54	J/mol×K	273.00	Calculated Property
Cp,gas	212.61	J/mol×K	353.78	Calculated Property
Cp,gas	253.35	J/mol×K	434.56	Calculated Property
Cp,gas	287.62	J/mol×K	515.33	Calculated Property
Cp,gas	316.27	J/mol×K	596.11	Calculated Property
Cp,gas	340.19	J/mol×K	676.89	Calculated Property
Cp,gas	360.22	J/mol×K	757.67	Calculated Property
Cp,gas	377.22	J/mol×K	838.44	Calculated Property
Cp,gas	392.07	J/mol×K	919.22	Calculated Property
Cp,gas	405.63	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017093; 0.0005231]	Pa×s	[394.72; 597.55]	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			-9.86001e+00
Coefficient B			1.37690e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			394.72
Temperature range, max.			597.55
η	0.0017093	Pa×s	394.72	Calculated Property
η	0.0014157	Pa×s	417.25	Calculated Property
η	0.0011955	Pa×s	439.79	Calculated Property
η	0.0010263	Pa×s	462.33	Calculated Property
η	0.0008936	Pa×s	484.86	Calculated Property
η	0.0007877	Pa×s	507.40	Calculated Property
η	0.0007019	Pa×s	529.94	Calculated Property
η	0.0006313	Pa×s	552.47	Calculated Property
η	0.0005725	Pa×s	575.01	Calculated Property
η	0.0005231	Pa×s	597.55	Calculated Property

Similar Compounds

Find more compounds similar to Dibenzo-p-dioxin.

Mixtures

• Dibenzo-p-dioxin + Water
• potassium chloride + Dibenzo-p-dioxin + Water
• sodium chloride + Dibenzo-p-dioxin + Water

Sources

• 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

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.
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