Chemical Properties of 1,4-Benzodioxin, 2,3-dihydro- (CAS 493-09-4)

InChI

InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2

InChI Key

BNBQRQQYDMDJAH-UHFFFAOYSA-N

Formula

C8H8O2

SMILES

c1ccc2c(c1)OCCO2

Molecular Weight¹

136.15

CAS

493-09-4

Other Names

• 1,4-Benzodioxan
• Benzene, 1,2-[1,2-ethanediylbis(oxy)]-
• Ethylene o-phenylene dioxide
• Pyrocatechol ethylene ether
• 1,2-(Ethylenedioxy)benzene
• 1,4-Benzodioxane
• 1,4-Dioxatetralin

• Δ_cH°_liquid : Standard liquid 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_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_p : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	-4036.70 ± 1.30	kJ/mol	NIST
ΔfH°gas	-165.37	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.05	kJ/mol	Joback Calculated Property
ΔvapH°	[50.42; 67.40]	kJ/mol
ΔvapH°	67.40 ± 1.70	kJ/mol	NIST
ΔvapH°	50.42	kJ/mol	NIST
IE	7.96	eV	Relay (1.0) Calculated Property
log10WS	-2.37		Relay (1.0) Calculated Property
logPoct/wat	1.458		Crippen Calculated Property
McVol	100.700	ml/mol	McGowan Calculated Property
Ip	1800.00		NIST
Tboil	483.68	K	Relay (1.0) Calculated Property
Tfus	338.97	K	Relay (1.0) Calculated Property

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

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[124.61; 324.39]	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			-5.06500e+01
Coefficient B			7.87200e-01
Coefficient C			-5.76960e-04
Coefficient D			1.64800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	124.61	J/mol×K	273.00	Calculated Property
Cp,gas	162.93	J/mol×K	353.78	Calculated Property
Cp,gas	196.00	J/mol×K	434.56	Calculated Property
Cp,gas	224.35	J/mol×K	515.33	Calculated Property
Cp,gas	248.50	J/mol×K	596.11	Calculated Property
Cp,gas	268.96	J/mol×K	676.89	Calculated Property
Cp,gas	286.26	J/mol×K	757.67	Calculated Property
Cp,gas	300.91	J/mol×K	838.44	Calculated Property
Cp,gas	313.45	J/mol×K	919.22	Calculated Property
Cp,gas	324.39	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0030174; 0.0003667]	Pa×s	[290.66; 504.59]	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			-1.07742e+01
Coefficient B			1.44484e+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.			290.66
Temperature range, max.			504.59
η	0.0030174	Pa×s	290.66	Calculated Property
η	0.0020722	Pa×s	314.43	Calculated Property
η	0.0015003	Pa×s	338.20	Calculated Property
η	0.0011333	Pa×s	361.97	Calculated Property
η	0.0008861	Pa×s	385.74	Calculated Property
η	0.0007130	Pa×s	409.51	Calculated Property
η	0.0005875	Pa×s	433.28	Calculated Property
η	0.0004940	Pa×s	457.05	Calculated Property
η	0.0004225	Pa×s	480.82	Calculated Property
η	0.0003667	Pa×s	504.59	Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Benzodioxin, 2,3-dihydro-.

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

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