Chemical Properties of 1-Pentanone, 1-(4-methylphenyl)- (CAS 1671-77-8)

InChI

InChI=1S/C12H16O/c1-3-4-5-12(13)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3

InChI Key

BCVCZJADTSTKNH-UHFFFAOYSA-N

Formula

C12H16O

SMILES

CCCCC(=O)c1ccc(C)cc1

Molecular Weight¹

176.25

CAS

1671-77-8

Other Names

• 4-Methyl-1-pentanoylbenzene
• 4'-methylvalerophenone

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical 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 Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor 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	[206.27; 505.87]	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			-2.02670e+01
Coefficient B			9.77440e-01
Coefficient C			-5.74460e-04
Coefficient D			1.23160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	206.27	J/mol×K	273.00	Calculated Property
Cp,gas	259.08	J/mol×K	353.78	Calculated Property
Cp,gas	306.11	J/mol×K	434.56	Calculated Property
Cp,gas	347.74	J/mol×K	515.33	Calculated Property
Cp,gas	384.35	J/mol×K	596.11	Calculated Property
Cp,gas	416.34	J/mol×K	676.89	Calculated Property
Cp,gas	444.10	J/mol×K	757.67	Calculated Property
Cp,gas	468.02	J/mol×K	838.44	Calculated Property
Cp,gas	488.48	J/mol×K	919.22	Calculated Property
Cp,gas	505.87	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0022825; 0.0002488]	Pa×s	[313.87; 538.25]	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			-1.13990e+01
Coefficient B			1.66871e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			313.87
Temperature range, max.			538.25
η	0.0022825	Pa×s	313.87	Calculated Property
η	0.0015435	Pa×s	338.80	Calculated Property
η	0.0011013	Pa×s	363.73	Calculated Property
η	0.0008205	Pa×s	388.66	Calculated Property
η	0.0006334	Pa×s	413.59	Calculated Property
η	0.0005036	Pa×s	438.53	Calculated Property
η	0.0004104	Pa×s	463.46	Calculated Property
η	0.0003415	Pa×s	488.39	Calculated Property
η	0.0002892	Pa×s	513.32	Calculated Property
η	0.0002488	Pa×s	538.25	Calculated Property

Similar Compounds

Find more compounds similar to 1-Pentanone, 1-(4-methylphenyl)-.

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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