Chemical Properties of 1,3-Benzodioxole, 5-propyl- (CAS 94-58-6)

InChI

InChI=1S/C10H12O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h4-6H,2-3,7H2,1H3

InChI Key

MYEIDJPOUKASEC-UHFFFAOYSA-N

Formula

C10H12O2

SMILES

CCCc1ccc2c(c1)OCO2

Molecular Weight¹

164.20

CAS

94-58-6

Other Names

• 1-(3,4-Methylenedioxyphenyl)propane
• 2',3'-Dihydrosafrole
• 4-Propyl-1,2-(methylenedioxy)benzene
• 5-Propyl-1,3-benzodioxole
• Benzene, 1,2-(methylenedioxy)-4-propyl-
• Dihydrosafrol
• Dihydrosafrole
• NSC 27867
• Rcra waste number U090
• Safrole, dihydro-
• [1,2-(Methylenedioxy)-4-propyl]benzene

• ω : Acentric Factor.
• 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).
• 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.
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5197		Relay (1.0) Calculated Property
ΔfusH°	27.94	kJ/mol	Joback Calculated Property
ΔvapH°	60.93	kJ/mol	Relay (1.0) Calculated Property
IE	7.98	eV	Relay (1.0) Calculated Property
log10WS	-3.69		Relay (1.0) Calculated Property
logPoct/wat	2.368		Crippen Calculated Property
McVol	128.880	ml/mol	McGowan Calculated Property
Pc	3333.53	kPa	Joback Calculated Property
Inp	[1286.00; 1286.00]
Inp	1286.00		NIST
Inp	1286.00		NIST
Inp	1286.00		NIST
I	[1822.00; 1822.00]
I	1822.00		NIST
I	1822.00		NIST
I	1822.00		NIST
Tboil	500.58	K	Relay (1.0) Calculated Property
Tc	740.63	K	Relay (1.0) Calculated Property
Tfus	255.38	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation 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	[174.48; 422.75]	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			-3.30480e+01
Coefficient B			9.27320e-01
Coefficient C			-6.65120e-04
Coefficient D			1.93600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	174.48	J/mol×K	273.00	Calculated Property
Cp,gas	220.34	J/mol×K	353.78	Calculated Property
Cp,gas	260.21	J/mol×K	434.56	Calculated Property
Cp,gas	294.69	J/mol×K	515.33	Calculated Property
Cp,gas	324.40	J/mol×K	596.11	Calculated Property
Cp,gas	349.94	J/mol×K	676.89	Calculated Property
Cp,gas	371.94	J/mol×K	757.67	Calculated Property
Cp,gas	391.00	J/mol×K	838.44	Calculated Property
Cp,gas	407.73	J/mol×K	919.22	Calculated Property
Cp,gas	422.75	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0021652; 0.0004570]	Pa×s	[329.24; 526.15]	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			-1.02919e+01
Coefficient B			1.36853e+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.			329.24
Temperature range, max.			526.15
η	0.0021652	Pa×s	329.24	Calculated Property
η	0.0016711	Pa×s	351.12	Calculated Property
η	0.0013296	Pa×s	373.00	Calculated Property
η	0.0010850	Pa×s	394.88	Calculated Property
η	0.0009045	Pa×s	416.76	Calculated Property
η	0.0007678	Pa×s	438.64	Calculated Property
η	0.0006621	Pa×s	460.52	Calculated Property
η	0.0005786	Pa×s	482.39	Calculated Property
η	0.0005116	Pa×s	504.27	Calculated Property
η	0.0004570	Pa×s	526.15	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Benzodioxole, 5-propyl-.

Sources

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

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