Chemical Properties of 3-(Benzo[d][1,3]dioxol-5-yl)propanal

InChI

InChI=1S/C10H10O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-6H,1-2,7H2

InChI Key

IDCKZBGINKOTOL-UHFFFAOYSA-N

Formula

C10H10O3

SMILES

O=CCCc1ccc2c(c1)OCO2

Molecular Weight¹

178.19

• 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).
• 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°	30.23	kJ/mol	Joback Calculated Property
ΔvapH°	69.54	kJ/mol	Relay (1.0) Calculated Property
IE	8.19	eV	Relay (1.0) Calculated Property
log10WS	-1.92		Relay (1.0) Calculated Property
logPoct/wat	1.547		Crippen Calculated Property
McVol	130.450	ml/mol	McGowan Calculated Property
Inp	[1522.90; 1522.90]
Inp	1522.90		NIST
Inp	1522.90		NIST
Tboil	548.34	K	Relay (1.0) Calculated Property
Tfus	289.84	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 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	[179.39; 413.53]	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			-2.16480e+01
Coefficient B			9.01800e-01
Coefficient C			-6.58120e-04
Coefficient D			1.91500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	179.39	J/mol×K	273.00	Calculated Property
Cp,gas	223.50	J/mol×K	353.78	Calculated Property
Cp,gas	261.67	J/mol×K	434.56	Calculated Property
Cp,gas	294.51	J/mol×K	515.33	Calculated Property
Cp,gas	322.63	J/mol×K	596.11	Calculated Property
Cp,gas	346.62	J/mol×K	676.89	Calculated Property
Cp,gas	367.11	J/mol×K	757.67	Calculated Property
Cp,gas	384.68	J/mol×K	838.44	Calculated Property
Cp,gas	399.96	J/mol×K	919.22	Calculated Property
Cp,gas	413.53	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0024815; 0.0005947]	Pa×s	[371.24; 562.23]	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			-1.02042e+01
Coefficient B			1.56116e+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.			371.24
Temperature range, max.			562.23
η	0.0024815	Pa×s	371.24	Calculated Property
η	0.0019768	Pa×s	392.46	Calculated Property
η	0.0016119	Pa×s	413.68	Calculated Property
η	0.0013408	Pa×s	434.90	Calculated Property
η	0.0011346	Pa×s	456.12	Calculated Property
η	0.0009744	Pa×s	477.35	Calculated Property
η	0.0008478	Pa×s	498.57	Calculated Property
η	0.0007461	Pa×s	519.79	Calculated Property
η	0.0006631	Pa×s	541.01	Calculated Property
η	0.0005947	Pa×s	562.23	Calculated Property

Similar Compounds

Find more compounds similar to 3-(Benzo[d][1,3]dioxol-5-yl)propanal.

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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