Chemical Properties of 6-(Benzo[d][1,3]dioxol-5-yl)hexa-3,5-dien-2-one (CAS 17172-93-9)

InChI

InChI=1S/C13H12O3/c1-10(14)4-2-3-5-11-6-7-12-13(8-11)16-9-15-12/h2-8H,9H2,1H3/b4-2+,5-3+

InChI Key

IDYPDRFMVHXYEC-ZUVMSYQZSA-N

Formula

C13H12O3

SMILES

CC(=O)C=CC=Cc1ccc2c(c1)OCO2

Molecular Weight¹

216.23

CAS

17172-93-9

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• 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.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5552		Relay (1.0) Calculated Property
ΔfG°	79.47	kJ/mol	Joback Calculated Property
ΔfH°gas	-275.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	37.71	kJ/mol	Joback Calculated Property
ΔvapH°	80.92	kJ/mol	Relay (1.0) Calculated Property
IE	7.62	eV	Relay (1.0) Calculated Property
log10WS	-3.38		Relay (1.0) Calculated Property
logPoct/wat	2.574		Crippen Calculated Property
McVol	164.120	ml/mol	McGowan Calculated Property
Pc	2912.39	kPa	Joback Calculated Property
Inp	[2055.20; 2055.20]
Inp	2055.20		NIST
Inp	2055.20		NIST
Tboil	597.17	K	Relay (1.0) Calculated Property
Tc	834.79	K	Relay (1.0) Calculated Property
Tfus	394.47	K	Relay (1.0) Calculated Property
Vc	0.592	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[416.51; 482.38]	J/mol×K	[660.98; 896.30]
Cp,gas	416.51	J/mol×K	660.98	Joback Calculated Property
Cp,gas	429.54	J/mol×K	700.20	Joback Calculated Property
Cp,gas	441.59	J/mol×K	739.42	Joback Calculated Property
Cp,gas	452.79	J/mol×K	778.64	Joback Calculated Property
Cp,gas	463.24	J/mol×K	817.86	Joback Calculated Property
Cp,gas	473.07	J/mol×K	857.08	Joback Calculated Property
Cp,gas	482.38	J/mol×K	896.30	Joback Calculated Property
η	[0.0002922; 0.0017559]	Pa×s	[402.82; 660.98]
η	0.0017559	Pa×s	402.82	Joback Calculated Property
η	0.0011273	Pa×s	445.85	Joback Calculated Property
η	0.0007825	Pa×s	488.87	Joback Calculated Property
η	0.0005762	Pa×s	531.90	Joback Calculated Property
η	0.0004441	Pa×s	574.93	Joback Calculated Property
η	0.0003550	Pa×s	617.95	Joback Calculated Property
η	0.0002922	Pa×s	660.98	Joback Calculated Property

Similar Compounds

Find more compounds similar to 6-(Benzo[d][1,3]dioxol-5-yl)hexa-3,5-dien-2-one.

Sources

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

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