Chemical Properties of 6-p-Tolylheptan-2-one

InChI

InChI=1S/C14H20O/c1-11-7-9-14(10-8-11)12(2)5-4-6-13(3)15/h7-10,12H,4-6H2,1-3H3

InChI Key

URMNPIAGMIVNMU-UHFFFAOYSA-N

Formula

C14H20O

SMILES

CC(=O)CCCC(C)c1ccc(C)cc1

Molecular Weight¹

204.31

• 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.
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	23.74	kJ/mol	Joback Calculated Property
IE	8.28	eV	Relay (1.0) Calculated Property
logPoct/wat	3.858		Crippen Calculated Property
McVol	185.930	ml/mol	McGowan Calculated Property
Inp	[1561.00; 1561.00]
Inp	1561.00		NIST
Inp	1561.00		NIST
I	[2211.00; 2211.00]
I	2211.00		NIST
I	2211.00		NIST
Tboil	566.32	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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	[248.38; 609.59]	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			-2.37670e+01
Coefficient B			1.17336e+00
Coefficient C			-6.86460e-04
Coefficient D			1.46460e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	248.38	J/mol×K	273.00	Calculated Property
Cp,gas	311.91	J/mol×K	353.78	Calculated Property
Cp,gas	368.51	J/mol×K	434.56	Calculated Property
Cp,gas	418.65	J/mol×K	515.33	Calculated Property
Cp,gas	462.78	J/mol×K	596.11	Calculated Property
Cp,gas	501.37	J/mol×K	676.89	Calculated Property
Cp,gas	534.88	J/mol×K	757.67	Calculated Property
Cp,gas	563.78	J/mol×K	838.44	Calculated Property
Cp,gas	588.53	J/mol×K	919.22	Calculated Property
Cp,gas	609.59	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0027727; 0.0002140]	Pa×s	[321.41; 568.36]	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			-1.17833e+01
Coefficient B			1.89485e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			321.41
Temperature range, max.			568.36
η	0.0027727	Pa×s	321.41	Calculated Property
η	0.0017439	Pa×s	348.85	Calculated Property
η	0.0011736	Pa×s	376.29	Calculated Property
η	0.0008335	Pa×s	403.73	Calculated Property
η	0.0006183	Pa×s	431.16	Calculated Property
η	0.0004753	Pa×s	458.60	Calculated Property
η	0.0003764	Pa×s	486.04	Calculated Property
η	0.0003056	Pa×s	513.48	Calculated Property
η	0.0002535	Pa×s	540.92	Calculated Property
η	0.0002140	Pa×s	568.36	Calculated Property

Similar Compounds

Find more compounds similar to 6-p-Tolylheptan-2-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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