Chemical Properties of Isopropyl 3,4,5-trimethoxyphenyl ketone

InChI

InChI=1S/C13H18O4/c1-8(2)12(14)9-6-10(15-3)13(17-5)11(7-9)16-4/h6-8H,1-5H3

InChI Key

WCOTWXLJGZKQQE-UHFFFAOYSA-N

Formula

C13H18O4

SMILES

COc1cc(C(=O)C(C)C)cc(OC)c1OC

Molecular Weight¹

238.28

• 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).
• 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

Property	Value	Unit	Source
ΔfusH°	23.94	kJ/mol	Joback Calculated Property
IE	8.20	eV	Relay (1.0) Calculated Property
logPoct/wat	2.551		Crippen Calculated Property
McVol	189.450	ml/mol	McGowan Calculated Property
Inp	[1790.00; 1790.00]
Inp	1790.00		NIST
Inp	1790.00		NIST
Tboil	571.16	K	Relay (1.0) Calculated Property
Tfus	376.95	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, 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	[278.48; 607.42]	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			8.22400e+01
Coefficient B			7.69800e-01
Coefficient C			-1.64980e-04
Coefficient D			-7.96400e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	278.48	J/mol×K	273.00	Calculated Property
Cp,gas	330.40	J/mol×K	353.78	Calculated Property
Cp,gas	379.07	J/mol×K	434.56	Calculated Property
Cp,gas	424.23	J/mol×K	515.33	Calculated Property
Cp,gas	465.63	J/mol×K	596.11	Calculated Property
Cp,gas	503.02	J/mol×K	676.89	Calculated Property
Cp,gas	536.14	J/mol×K	757.67	Calculated Property
Cp,gas	564.75	J/mol×K	838.44	Calculated Property
Cp,gas	588.60	J/mol×K	919.22	Calculated Property
Cp,gas	607.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007007; 0.0001245]	Pa×s	[401.87; 605.51]	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			-1.24005e+01
Coefficient B			2.06444e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			401.87
Temperature range, max.			605.51
η	0.0007007	Pa×s	401.87	Calculated Property
η	0.0005328	Pa×s	424.50	Calculated Property
η	0.0004166	Pa×s	447.12	Calculated Property
η	0.0003335	Pa×s	469.75	Calculated Property
η	0.0002725	Pa×s	492.38	Calculated Property
η	0.0002267	Pa×s	515.01	Calculated Property
η	0.0001915	Pa×s	537.63	Calculated Property
η	0.0001640	Pa×s	560.26	Calculated Property
η	0.0001421	Pa×s	582.89	Calculated Property
η	0.0001245	Pa×s	605.51	Calculated Property

Similar Compounds

Find more compounds similar to Isopropyl 3,4,5-trimethoxyphenyl ketone.

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.
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