Chemical Properties of 4-O-Acetylthebaol

InChI

InChI=1S/C18H16O4/c1-11(19)22-18-16(21-3)9-7-13-5-4-12-6-8-14(20-2)10-15(12)17(13)18/h4-10H,1-3H3

InChI Key

RIUJHBDYSWDQNC-UHFFFAOYSA-N

Formula

C18H16O4

SMILES

COc1ccc2ccc3ccc(OC)c(OC(C)=O)c3c2c1

Molecular Weight¹

296.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[305.43; 680.82]	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			2.33400e+01
Coefficient B			1.20836e+00
Coefficient C			-6.75280e-04
Coefficient D			1.24400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.43	J/mol×K	273.00	Calculated Property
Cp,gas	371.82	J/mol×K	353.78	Calculated Property
Cp,gas	431.13	J/mol×K	434.56	Calculated Property
Cp,gas	483.74	J/mol×K	515.33	Calculated Property
Cp,gas	530.05	J/mol×K	596.11	Calculated Property
Cp,gas	570.45	J/mol×K	676.89	Calculated Property
Cp,gas	605.33	J/mol×K	757.67	Calculated Property
Cp,gas	635.09	J/mol×K	838.44	Calculated Property
Cp,gas	660.12	J/mol×K	919.22	Calculated Property
Cp,gas	680.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006467; 0.0002396]	Pa×s	[521.31; 720.43]	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			-1.09356e+01
Coefficient B			1.87248e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			521.31
Temperature range, max.			720.43
η	0.0006467	Pa×s	521.31	Calculated Property
η	0.0005587	Pa×s	543.43	Calculated Property
η	0.0004882	Pa×s	565.56	Calculated Property
η	0.0004310	Pa×s	587.68	Calculated Property
η	0.0003840	Pa×s	609.81	Calculated Property
η	0.0003448	Pa×s	631.93	Calculated Property
η	0.0003119	Pa×s	654.05	Calculated Property
η	0.0002841	Pa×s	676.18	Calculated Property
η	0.0002602	Pa×s	698.30	Calculated Property
η	0.0002396	Pa×s	720.43	Calculated Property

Similar Compounds

Find more compounds similar to 4-O-Acetylthebaol.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
These property values are available through the Cheméo API. A free account gives you an access key.