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

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

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_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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	28.14	kJ/mol	Joback Calculated Property
ΔvapH°	63.51	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.49		Relay (1.0) Calculated Property
logPoct/wat	2.448		Crippen Calculated Property
McVol	124.580	ml/mol	McGowan 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	1355.00		NIST
Inp	1360.00		NIST
I	[2029.00; 2040.00]
I	2029.00		NIST
I	2040.00		NIST
I	2029.00		NIST
Tboil	510.42	K	Relay (1.0) Calculated Property
Tfus	311.68	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[281.96; 347.39]	J/mol×K	[534.51; 766.39]
Cp,gas	281.96	J/mol×K	534.51	Joback Calculated Property
Cp,gas	295.08	J/mol×K	573.16	Joback Calculated Property
Cp,gas	307.21	J/mol×K	611.80	Joback Calculated Property
Cp,gas	318.42	J/mol×K	650.45	Joback Calculated Property
Cp,gas	328.80	J/mol×K	689.10	Joback Calculated Property
Cp,gas	338.43	J/mol×K	727.75	Joback Calculated Property
Cp,gas	347.39	J/mol×K	766.39	Joback Calculated Property
η	[0.0003804; 0.0019464]	Pa×s	[324.16; 534.51]
η	0.0019464	Pa×s	324.16	Joback Calculated Property
η	0.0012984	Pa×s	359.22	Joback Calculated Property
η	0.0009308	Pa×s	394.28	Joback Calculated Property
η	0.0007045	Pa×s	429.34	Joback Calculated Property
η	0.0005561	Pa×s	464.39	Joback Calculated Property
η	0.0004538	Pa×s	499.45	Joback Calculated Property
η	0.0003804	Pa×s	534.51	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

• 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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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