Chemical Properties of 2-Propenal, 3-(1,3-benzodioxol-5-yl)- (CAS 14756-00-4)

InChI

InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1+

InChI Key

HZUFMSJUNLSDSZ-OWOJBTEDSA-N

Formula

C10H8O3

SMILES

O=CC=Cc1ccc2c(c1)OCO2

Molecular Weight¹

176.17

CAS

14756-00-4

Other Names

• 3-(1,3-benzodioxol-5-yl)acrylaldehyde
• (E)-3-(Benzo[d][1,3]dioxol-5-yl)acrylaldehyde

• 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).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	30.43	kJ/mol	Joback Calculated Property
ΔvapH°	71.71	kJ/mol	Relay (1.0) Calculated Property
log10WS	-2.25		Relay (1.0) Calculated Property
logPoct/wat	1.627		Crippen Calculated Property
McVol	126.150	ml/mol	McGowan Calculated Property
Inp	[1559.10; 1648.00]
Inp	1559.10		NIST
Inp	1648.00		NIST
Inp	1559.10		NIST
Tboil	564.76	K	Relay (1.0) Calculated Property
Tfus	328.32	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[165.39; 382.95]	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			-3.58300e+01
Coefficient B			9.21800e-01
Coefficient C			-7.41920e-04
Coefficient D			2.38900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	165.39	J/mol×K	273.00	Calculated Property
Cp,gas	208.00	J/mol×K	353.78	Calculated Property
Cp,gas	244.24	J/mol×K	434.56	Calculated Property
Cp,gas	274.87	J/mol×K	515.33	Calculated Property
Cp,gas	300.63	J/mol×K	596.11	Calculated Property
Cp,gas	322.29	J/mol×K	676.89	Calculated Property
Cp,gas	340.59	J/mol×K	757.67	Calculated Property
Cp,gas	356.30	J/mol×K	838.44	Calculated Property
Cp,gas	370.17	J/mol×K	919.22	Calculated Property
Cp,gas	382.95	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022365; 0.0004929]	Pa×s	[366.16; 572.28]	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			-1.03015e+01
Coefficient B			1.53740e+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.			366.16
Temperature range, max.			572.28
η	0.0022365	Pa×s	366.16	Calculated Property
η	0.0017468	Pa×s	389.06	Calculated Property
η	0.0014022	Pa×s	411.97	Calculated Property
η	0.0011520	Pa×s	434.87	Calculated Property
η	0.0009653	Pa×s	457.77	Calculated Property
η	0.0008225	Pa×s	480.67	Calculated Property
η	0.0007112	Pa×s	503.58	Calculated Property
η	0.0006227	Pa×s	526.48	Calculated Property
η	0.0005514	Pa×s	549.38	Calculated Property
η	0.0004929	Pa×s	572.28	Calculated Property

Similar Compounds

Find more compounds similar to 2-Propenal, 3-(1,3-benzodioxol-5-yl)-.

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

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