Chemical Properties of Piperonal (CAS 120-57-0)

InChI

InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2

InChI Key

SATCULPHIDQDRE-UHFFFAOYSA-N

Formula

C8H6O3

SMILES

O=Cc1ccc2c(c1)OCO2

Molecular Weight¹

150.13

CAS

120-57-0

Other Names

• 1,3-Benzodioxole-5-carboxaldehyde
• 3,4-(Methylenedioxy)benzaldehyde
• 3,4-Bis(methylenedioxy)benzaldehyde
• 3,4-Dihydroxybenzaldehyde methylene ketal
• 3,4-Dimethylenedioxybenzaldehyde
• 3,4-Methylene-dihydroxybenzaldehyde
• 5-Formyl-1,3-benzodioxole
• Benzaldehyde, 3,4-(methylenedioxy)-
• Dioxymethylene-protocatechuic aldehyde
• Geliotropin
• Heliotropin
• Heliotropine
• Heliotropine (Piperonal)
• NSC 26826
• Piperanal
• Piperonaldehyde
• Piperonylaldehyde
• Protocatechuic aldehyde methylene ether

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_vap : Vapor 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-3645.00	kJ/mol	NIST
ΔfH°solid	-363.00	kJ/mol	NIST
ΔfusH°	25.05	kJ/mol	Joback Calculated Property
ΔvapH°	65.02	kJ/mol	Relay (1.0) Calculated Property
IE	8.69	eV	Relay (1.0) Calculated Property
log10WS	[-1.63; -1.63]
log10WS	-1.63		Aq. Solubility Prediction
log10WS	-1.63		Estimated Solubility
logPoct/wat	1.228		Crippen Calculated Property
McVol	102.270	ml/mol	McGowan Calculated Property
Inp	[1285.10; 1370.00]
Inp	1292.20		NIST
Inp	1347.00		NIST
Inp	1347.00		NIST
Inp	1305.00		NIST
Inp	1333.00		NIST
Inp	1329.00		NIST
Inp	1329.00		NIST
Inp	1285.10		NIST
Inp	1285.40		NIST
Inp	1329.00		NIST
Inp	1330.00		NIST
Inp	1322.00		NIST
Inp	1329.00		NIST
Inp	1334.00		NIST
Inp	Outlier 1370.00		NIST
Inp	1305.00		NIST
Inp	1329.00		NIST
Inp	1322.00		NIST
I	[2171.00; 2244.00]
I	2211.00		NIST
I	2213.70		NIST
I	2244.00		NIST
I	2183.00		NIST
I	2225.00		NIST
I	2171.00		NIST
I	2211.00		NIST
I	2225.00		NIST
Tboil	[536.00; 536.20]	K
Tboil	536.20	K	NIST
Tboil	536.00 ± 1.00	K	NIST
Tfus	[309.65; 310.25]	K
Tfus	309.65	K	Aq. Solubility Prediction
Tfus	310.25 ± 1.00	K	NIST

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
ΔsubH	90.80	kJ/mol	323.00	NIST
ΔvapH	[60.60; 65.70]	kJ/mol	[331.50; 448.00]
ΔvapH	65.70	kJ/mol	331.50	NIST
ΔvapH	60.60	kJ/mol	448.00	NIST

Pressure Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[136.96; 310.35]	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			-1.98300e+01
Coefficient B			7.11800e-01
Coefficient C			-5.49320e-04
Coefficient D			1.67700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	136.96	J/mol×K	273.00	Calculated Property
Cp,gas	170.66	J/mol×K	353.78	Calculated Property
Cp,gas	199.52	J/mol×K	434.56	Calculated Property
Cp,gas	224.05	J/mol×K	515.33	Calculated Property
Cp,gas	244.81	J/mol×K	596.11	Calculated Property
Cp,gas	262.30	J/mol×K	676.89	Calculated Property
Cp,gas	277.08	J/mol×K	757.67	Calculated Property
Cp,gas	289.65	J/mol×K	838.44	Calculated Property
Cp,gas	300.57	J/mol×K	919.22	Calculated Property
Cp,gas	310.35	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0038943; 0.0006006]	Pa×s	[309.95; 536.28]	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			-9.97748e+00
Coefficient B			1.37284e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			309.95
Temperature range, max.			536.28
η	0.0038943	Pa×s	309.95	Calculated Property
η	0.0027930	Pa×s	335.10	Calculated Property
η	0.0020983	Pa×s	360.24	Calculated Property
η	0.0016363	Pa×s	385.39	Calculated Property
η	0.0013156	Pa×s	410.54	Calculated Property
η	0.0010846	Pa×s	435.69	Calculated Property
η	0.0009133	Pa×s	460.83	Calculated Property
η	0.0007828	Pa×s	485.98	Calculated Property
η	0.0006813	Pa×s	511.13	Calculated Property
η	0.0006006	Pa×s	536.28	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.13; 100.07]	kPa	[360.00; 536.00]	NIST
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.66949e+01
Coefficient B			-6.00742e+03
Coefficient C			-3.90700e+01
Reference			Stull, 1947
Temperature range, min.			360.00
Temperature range, max.			536.00
Pvap	0.13	kPa	360.00	Calculated Property
Pvap	0.39	kPa	379.56	Calculated Property
Pvap	1.01	kPa	399.11	Calculated Property
Pvap	2.38	kPa	418.67	Calculated Property
Pvap	5.18	kPa	438.22	Calculated Property
Pvap	10.46	kPa	457.78	Calculated Property
Pvap	19.84	kPa	477.33	Calculated Property
Pvap	35.63	kPa	496.89	Calculated Property
Pvap	60.99	kPa	516.44	Calculated Property
Pvap	100.07	kPa	536.00	Calculated Property

Similar Compounds

Find more compounds similar to Piperonal.

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
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method
• NIST Webbook

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