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_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_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 : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_boilr : Boiling point at reduced pressure (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
ΔcH°liquid	-3428.00 ± 2.00	kJ/mol	NIST
ΔfG°	7.06	kJ/mol	Joback Calculated Property
ΔfH°gas	-133.61	kJ/mol	Joback 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	-1.68		Crippen Calculated Property
logPoct/wat	1.415		Crippen Calculated Property
McVol	86.610	ml/mol	McGowan Calculated Property
Pc	4897.06	kPa	Joback Calculated Property
I	[1530.00; 1531.00]
I	1530.00		NIST
I	1531.00		NIST
Tboil	445.70	K	NIST
Tc	688.03	K	Joback Calculated Property
Tfus	282.91	K	Joback Calculated Property
Vc	0.320	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[174.58; 228.44]	J/mol×K	[456.53; 688.03]
Cp,gas	174.58	J/mol×K	456.53	Joback Calculated Property
Cp,gas	185.56	J/mol×K	495.11	Joback Calculated Property
Cp,gas	195.66	J/mol×K	533.70	Joback Calculated Property
Cp,gas	204.93	J/mol×K	572.28	Joback Calculated Property
Cp,gas	213.44	J/mol×K	610.86	Joback Calculated Property
Cp,gas	221.26	J/mol×K	649.45	Joback Calculated Property
Cp,gas	228.44	J/mol×K	688.03	Joback Calculated Property
η	[0.0005036; 0.0023229]	Pa×s	[282.91; 456.53]
η	0.0023229	Pa×s	282.91	Joback Calculated Property
η	0.0015997	Pa×s	311.85	Joback Calculated Property
η	0.0011737	Pa×s	340.78	Joback Calculated Property
η	0.0009039	Pa×s	369.72	Joback Calculated Property
η	0.0007230	Pa×s	398.66	Joback Calculated Property
η	0.0005961	Pa×s	427.59	Joback Calculated Property
η	0.0005036	Pa×s	456.53	Joback Calculated Property

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 1,3-Benzodioxole.

Sources

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

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