Chemical Properties of 1,3-Benzodioxol-5-ol (CAS 533-31-3)

InChI

InChI=1S/C7H6O3/c8-5-1-2-6-7(3-5)10-4-9-6/h1-3,8H,4H2

InChI Key

LUSZGTFNYDARNI-UHFFFAOYSA-N

Formula

C7H6O3

SMILES

Oc1ccc2c(c1)OCO2

Molecular Weight¹

138.12

CAS

533-31-3

Other Names

• Phenol, 3,4-(methylenedioxy)-
• Sesamol
• 3,4-(Methylenedioxy)phenol
• 5-Hydroxy-1,3-benzodioxole
• Methylene ether of oxyhydroquinone
• 5-Hydroxy-1,3-benzodioxole (sesamol)

• ω : Acentric Factor.
• 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_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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (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
ω	0.5773		Relay (... Calculated Property
ΔfG°	-147.56	kJ/mol	Joback Calculated Property
ΔfH°gas	-347.18	kJ/mol	Relay (... Calculated Property
ΔfusH°	26.34	kJ/mol	Joback Calculated Property
ΔsubH°	92.20 ± 0.60	kJ/mol	NIST
ΔvapH°	76.45	kJ/mol	Relay (... Calculated Property
IE	8.13	eV	Relay (... Calculated Property
log10WS	-1.44		Relay (... Calculated Property
logPoct/wat	1.121		Crippen Calculated Property
McVol	92.480	ml/mol	McGowan Calculated Property
Pc	6103.52	kPa	Joback Calculated Property
Inp	[1278.00; 1312.00]
Inp	1278.00		NIST
Inp	1312.00		NIST
Inp	1312.00		NIST
Tboil	532.99	K	Relay (... Calculated Property
Tc	798.17	K	Relay (... Calculated Property
Tfus	396.06	K	Relay (... Calculated Property
Vc	0.347	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[217.31; 262.64]	J/mol×K	[537.15; 782.79]
Cp,gas	217.31	J/mol×K	537.15	Joback Calculated Property
Cp,gas	226.75	J/mol×K	578.09	Joback Calculated Property
Cp,gas	235.27	J/mol×K	619.03	Joback Calculated Property
Cp,gas	242.99	J/mol×K	659.97	Joback Calculated Property
Cp,gas	250.04	J/mol×K	700.91	Joback Calculated Property
Cp,gas	256.55	J/mol×K	741.85	Joback Calculated Property
Cp,gas	262.64	J/mol×K	782.79	Joback Calculated Property
η	[0.0001410; 0.0016410]	Pa×s	[394.63; 537.15]
η	0.0016410	Pa×s	394.63	Joback Calculated Property
η	0.0009706	Pa×s	418.38	Joback Calculated Property
η	0.0006074	Pa×s	442.14	Joback Calculated Property
η	0.0003987	Pa×s	465.89	Joback Calculated Property
η	0.0002727	Pa×s	489.64	Joback Calculated Property
η	0.0001931	Pa×s	513.40	Joback Calculated Property
η	0.0001410	Pa×s	537.15	Joback Calculated Property
ΔfusH	16.96	kJ/mol	337.70	NIST
ΔsubH	92.10 ± 0.60	kJ/mol	301.00	NIST

Similar Compounds

Find more compounds similar to 1,3-Benzodioxol-5-ol.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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