Chemical Properties of 1-(pentamethylphenyl)ethan-1-one

InChI

InChI=1S/C13H18O/c1-7-8(2)10(4)13(12(6)14)11(5)9(7)3/h1-6H3

InChI Key

CTTYWXDVWGKHKJ-UHFFFAOYSA-N

Formula

C13H18O

SMILES

CC(=O)c1c(C)c(C)c(C)c(C)c1C

Molecular Weight¹

190.29

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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, 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	[237.68; 545.30]	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			3.60200e+01
Coefficient B			8.34520e-01
Coefficient C			-3.60700e-04
Coefficient D			3.54600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	237.68	J/mol×K	273.00	Calculated Property
Cp,gas	287.68	J/mol×K	353.78	Calculated Property
Cp,gas	333.46	J/mol×K	434.56	Calculated Property
Cp,gas	375.14	J/mol×K	515.33	Calculated Property
Cp,gas	412.82	J/mol×K	596.11	Calculated Property
Cp,gas	446.63	J/mol×K	676.89	Calculated Property
Cp,gas	476.67	J/mol×K	757.67	Calculated Property
Cp,gas	503.05	J/mol×K	838.44	Calculated Property
Cp,gas	525.89	J/mol×K	919.22	Calculated Property
Cp,gas	545.30	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0011050; 0.0002235]	Pa×s	[359.15; 568.64]	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			-1.11455e+01
Coefficient B			1.55783e+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.			359.15
Temperature range, max.			568.64
η	0.0011050	Pa×s	359.15	Calculated Property
η	0.0008486	Pa×s	382.43	Calculated Property
η	0.0006717	Pa×s	405.70	Calculated Property
η	0.0005454	Pa×s	428.98	Calculated Property
η	0.0004524	Pa×s	452.25	Calculated Property
η	0.0003822	Pa×s	475.53	Calculated Property
η	0.0003280	Pa×s	498.81	Calculated Property
η	0.0002854	Pa×s	522.08	Calculated Property
η	0.0002513	Pa×s	545.36	Calculated Property
η	0.0002235	Pa×s	568.64	Calculated Property

Similar Compounds

Find more compounds similar to 1-(pentamethylphenyl)ethan-1-one.

Sources

• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• 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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