Chemical Properties of p-Diacetylbenzene diethyl ketal (CAS 47189-08-2)

InChI

InChI=1S/C18H30O4/c1-7-19-17(5,20-8-2)15-11-13-16(14-12-15)18(6,21-9-3)22-10-4/h11-14H,7-10H2,1-6H3

InChI Key

OKYWFWIKJZITQH-UHFFFAOYSA-N

Formula

C18H30O4

SMILES

CCOC(C)(OCC)c1ccc(C(C)(OCC)OCC)cc1

Molecular Weight¹

310.43

CAS

47189-08-2

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_subH° : Enthalpy of sublimation 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• S°_{solid,1 bar} : Solid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-10465.00 ± 5.00	kJ/mol	NIST
ΔfH°gas	-793.60 ± 9.00	kJ/mol	NIST
ΔfH°solid	-905.80 ± 7.00	kJ/mol	NIST
ΔfusH°	25.95	kJ/mol	Joback Calculated Property
ΔsubH°	[112.20; 112.20]	kJ/mol
ΔsubH°	112.20 ± 2.00	kJ/mol	NIST
ΔsubH°	112.20	kJ/mol	NIST
ΔsubH°	112.20 ± 2.00	kJ/mol	NIST
ΔvapH°	84.08	kJ/mol	Relay (1.0) Calculated Property
IE	8.29	eV	Relay (1.0) Calculated Property
logPoct/wat	4.178		Crippen Calculated Property
McVol	264.200	ml/mol	McGowan Calculated Property
S°solid,1 bar	[493.80; 493.80]	J/mol×K
S°solid,1 bar	493.80	J/mol×K	NIST
S°solid,1 bar	493.80	J/mol×K	NIST
Tboil	565.28	K	Relay (1.0) Calculated Property
Tfus	265.52	K	Relay (1.0) Calculated Property
Ttriple	[326.21; 326.61]	K
Ttriple	326.61 ± 0.02	K	NIST
Ttriple	326.21 ± 0.01	K	NIST
Ttriple	326.21 ± 0.01	K	NIST

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l 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
Cp,solid	[460.00; 462.00]	J/mol×K	[298.15; 300.00]
Cp,solid	462.00	J/mol×K	298.15	NIST
Cp,solid	460.00	J/mol×K	300.00	NIST
ΔfusH	23.50	kJ/mol	326.20	NIST
ΔsubH	112.50	kJ/mol	316.50	NIST
ΔvapH	88.50	kJ/mol	338.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[391.32; 903.33]	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			1.99740e+01
Coefficient B			1.57432e+00
Coefficient C			-8.19160e-04
Coefficient D			1.28200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	391.32	J/mol×K	273.00	Calculated Property
Cp,gas	480.08	J/mol×K	353.78	Calculated Property
Cp,gas	559.93	J/mol×K	434.56	Calculated Property
Cp,gas	631.28	J/mol×K	515.33	Calculated Property
Cp,gas	694.51	J/mol×K	596.11	Calculated Property
Cp,gas	750.05	J/mol×K	676.89	Calculated Property
Cp,gas	798.30	J/mol×K	757.67	Calculated Property
Cp,gas	839.66	J/mol×K	838.44	Calculated Property
Cp,gas	874.53	J/mol×K	919.22	Calculated Property
Cp,gas	903.33	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0005336; 0.0000489]	Pa×s	[425.32; 648.25]	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			-1.44880e+01
Coefficient B			2.95692e+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.			425.32
Temperature range, max.			648.25
η	0.0005336	Pa×s	425.32	Calculated Property
η	0.0003640	Pa×s	450.09	Calculated Property
η	0.0002584	Pa×s	474.86	Calculated Property
η	0.0001897	Pa×s	499.63	Calculated Property
η	0.0001435	Pa×s	524.40	Calculated Property
η	0.0001113	Pa×s	549.17	Calculated Property
η	0.0000882	Pa×s	573.94	Calculated Property
η	0.0000713	Pa×s	598.71	Calculated Property
η	0.0000586	Pa×s	623.48	Calculated Property
η	0.0000489	Pa×s	648.25	Calculated Property

Similar Compounds

Find more compounds similar to p-Diacetylbenzene diethyl ketal.

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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