Chemical Properties of 1,3-Benzodioxole (CAS 274-09-9)

InChI

InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2

InChI Key

FTNJQNQLEGKTGD-UHFFFAOYSA-N

Formula

C7H6O2

SMILES

c1ccc2c(c1)OCO2

Molecular Weight¹

122.12

CAS

274-09-9

Other Names

• Benzene, 1,2-(methylenedioxy)-
• (Methylenedioxy)benzene
• o-Methylenedioxybenzene
• Benzene, 1,2-[methylenebis(oxy)]-
• Benzodioxole
• 1,2-(Methylenedioxy)benzene
• 1,3-Dioxaindan
• 1,3-Dioxindan
• 3,4-Methylenedioxybenzene
• 2H-1,3-Benzodioxole
• NSC 30095
• 1,3-benzodioxolane

• 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).
• 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 : 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	-3428.00 ± 2.00	kJ/mol	NIST
ΔfH°gas	-174.14	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.56	kJ/mol	Joback Calculated Property
ΔvapH°	41.40	kJ/mol	NIST
IE	[8.00; 8.21]	eV
IE	8.00	eV	NIST
IE	8.21	eV	NIST
log10WS	-2.23		Relay (1.0) Calculated Property
logPoct/wat	1.415		Crippen Calculated Property
McVol	86.610	ml/mol	McGowan Calculated Property
I	[1530.00; 1531.00]
I	1530.00		NIST
I	1531.00		NIST
Tboil	445.70	K	NIST
Tfus	297.36	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.

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[108.29; 271.02]	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			-4.46200e+01
Coefficient B			7.01800e-01
Coefficient C			-5.68960e-04
Coefficient D			1.82800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	108.29	J/mol×K	273.00	Calculated Property
Cp,gas	140.55	J/mol×K	353.78	Calculated Property
Cp,gas	167.91	J/mol×K	434.56	Calculated Property
Cp,gas	190.96	J/mol×K	515.33	Calculated Property
Cp,gas	210.27	J/mol×K	596.11	Calculated Property
Cp,gas	226.43	J/mol×K	676.89	Calculated Property
Cp,gas	240.00	J/mol×K	757.67	Calculated Property
Cp,gas	251.57	J/mol×K	838.44	Calculated Property
Cp,gas	261.72	J/mol×K	919.22	Calculated Property
Cp,gas	271.02	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0023229; 0.0004418]	Pa×s	[282.91; 481.83]	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			-1.00850e+01
Coefficient B			1.13731e+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.			282.91
Temperature range, max.			481.83
η	0.0023229	Pa×s	282.91	Calculated Property
η	0.0017359	Pa×s	305.01	Calculated Property
η	0.0013493	Pa×s	327.11	Calculated Property
η	0.0010828	Pa×s	349.22	Calculated Property
η	0.0008920	Pa×s	371.32	Calculated Property
η	0.0007510	Pa×s	393.42	Calculated Property
η	0.0006439	Pa×s	415.52	Calculated Property
η	0.0005608	Pa×s	437.63	Calculated Property
η	0.0004949	Pa×s	459.73	Calculated Property
η	0.0004418	Pa×s	481.83	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Benzodioxole.

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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