Chemical Properties of 1,3-Benzodioxole, 5-(1-propenyl)- (CAS 120-58-1)

InChI

InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3

InChI Key

VHVOLFRBFDOUSH-UHFFFAOYSA-N

Formula

C10H10O2

SMILES

CC=Cc1ccc2c(c1)OCO2

Molecular Weight¹

162.19

CAS

120-58-1

Other Names

• Benzene, 1,2-(methylenedioxy)-4-propenyl-
• Isosafrole
• Izosafrol
• 1,2-(Methylenedioxy)-4-propenylbenzene
• 3,4-(Methylenedioxy)-1-propenylbenzene
• 4-Propenyl-1,2-methylenedioxybenzene
• 4-Propenylcatechol methylene ether
• 5-(1-Propenyl)-1,3-benzodioxole
• Rcra waste number U141
• Isosafrol
• 1,3-Benzodioxole, 5-(1-propen-1-yl)-
• 6-(1-Propenyl)-1,3-benzodioxole
• NSC 4884
• 5-prop-1-enyl-1,3-benzodioxole

• 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).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• 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.
• 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
ΔfG°	102.91	kJ/mol	Joback Calculated Property
ΔfH°gas	-89.78	kJ/mol	Joback Calculated Property
ΔfusH°	28.14	kJ/mol	Joback Calculated Property
ΔvapH°	50.65	kJ/mol	Joback Calculated Property
log10WS	-2.92		Crippen Calculated Property
logPoct/wat	2.448		Crippen Calculated Property
McVol	124.580	ml/mol	McGowan Calculated Property
Pc	3543.08	kPa	Joback Calculated Property
Inp	[234.79; 1360.00]
Inp	1357.00		NIST
Inp	1296.00		NIST
Inp	1296.00		NIST
Inp	1355.00		NIST
Inp	1360.00		NIST
Inp	1298.00		NIST
Inp	234.79		NIST
Inp	235.68		NIST
Inp	1360.00		NIST
I	[2029.00; 2040.00]
I	2029.00		NIST
I	2040.00		NIST
I	2029.00		NIST
Tboil	534.31	K	Joback Calculated Property
Tc	766.11	K	Joback Calculated Property
Tfus	324.16	K	Joback Calculated Property
Vc	0.468	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[281.89; 347.33]	J/mol×K	[534.31; 766.11]
Cp,gas	281.89	J/mol×K	534.31	Joback Calculated Property
Cp,gas	295.01	J/mol×K	572.94	Joback Calculated Property
Cp,gas	307.14	J/mol×K	611.58	Joback Calculated Property
Cp,gas	318.35	J/mol×K	650.21	Joback Calculated Property
Cp,gas	328.73	J/mol×K	688.84	Joback Calculated Property
Cp,gas	338.36	J/mol×K	727.47	Joback Calculated Property
Cp,gas	347.33	J/mol×K	766.11	Joback Calculated Property
η	[0.0003807; 0.0019464]	Pa×s	[324.16; 534.31]
η	0.0019464	Pa×s	324.16	Joback Calculated Property
η	0.0012988	Pa×s	359.19	Joback Calculated Property
η	0.0009313	Pa×s	394.21	Joback Calculated Property
η	0.0007050	Pa×s	429.24	Joback Calculated Property
η	0.0005566	Pa×s	464.26	Joback Calculated Property
η	0.0004543	Pa×s	499.28	Joback Calculated Property
η	0.0003807	Pa×s	534.31	Joback Calculated Property
ΔvapH	59.40	kJ/mol	462.00	NIST

Pressure Dependent Properties

Similar Compounds

Find more compounds similar to 1,3-Benzodioxole, 5-(1-propenyl)-.

Sources

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

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