Chemical Properties of 1-(2,4,5-Trimethoxyphenyl)butan-1-one (CAS 2020-73-7)

InChI

InChI=1S/C13H18O4/c1-5-6-10(14)9-7-12(16-3)13(17-4)8-11(9)15-2/h7-8H,5-6H2,1-4H3

InChI Key

CSBSTMGRAOUNFM-UHFFFAOYSA-N

Formula

C13H18O4

SMILES

CCCC(=O)c1cc(OC)c(OC)cc1OC

Molecular Weight¹

238.28

CAS

2020-73-7

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	27.46	kJ/mol	Joback Calculated Property
IE	7.91	eV	Relay (1.0) Calculated Property
logPoct/wat	2.695		Crippen Calculated Property
McVol	189.450	ml/mol	McGowan Calculated Property
Inp	[1891.00; 1891.00]
Inp	1891.00		NIST
Inp	1891.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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	[278.79; 606.88]	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			8.39220e+01
Coefficient B			7.63880e-01
Coefficient C			-1.61780e-04
Coefficient D			-7.91400e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	278.79	J/mol×K	273.00	Calculated Property
Cp,gas	330.41	J/mol×K	353.78	Calculated Property
Cp,gas	378.83	J/mol×K	434.56	Calculated Property
Cp,gas	423.78	J/mol×K	515.33	Calculated Property
Cp,gas	465.03	J/mol×K	596.11	Calculated Property
Cp,gas	502.32	J/mol×K	676.89	Calculated Property
Cp,gas	535.40	J/mol×K	757.67	Calculated Property
Cp,gas	564.02	J/mol×K	838.44	Calculated Property
Cp,gas	587.93	J/mol×K	919.22	Calculated Property
Cp,gas	606.88	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0006082; 0.0001354]	Pa×s	[416.87; 603.26]	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			-1.22665e+01
Coefficient B			2.02662e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			416.87
Temperature range, max.			603.26
η	0.0006082	Pa×s	416.87	Calculated Property
η	0.0004832	Pa×s	437.58	Calculated Property
η	0.0003919	Pa×s	458.29	Calculated Property
η	0.0003237	Pa×s	479.00	Calculated Property
η	0.0002717	Pa×s	499.71	Calculated Property
η	0.0002312	Pa×s	520.42	Calculated Property
η	0.0001992	Pa×s	541.13	Calculated Property
η	0.0001735	Pa×s	561.84	Calculated Property
η	0.0001526	Pa×s	582.55	Calculated Property
η	0.0001354	Pa×s	603.26	Calculated Property

Similar Compounds

Find more compounds similar to 1-(2,4,5-Trimethoxyphenyl)butan-1-one.

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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