Chemical Properties of 2-Pentanone, 4-methyl-1,1,1,3,3-d5- (CAS 4840-81-7)

InChI

InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3/i3D3,4D2

InChI Key

NTIZESTWPVYFNL-IKISXXDZSA-N

Formula

C6H12O

SMILES

[2H]C([2H])([2H])C(=O)C([2H])([2H])C(C)C

Molecular Weight¹

105.19

CAS

4840-81-7

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

Physical Properties

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	[133.37; 318.43]	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			3.11100e+00
Coefficient B			5.51760e-01
Coefficient C			-2.87100e-04
Coefficient D			5.06600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	133.37	J/mol×K	273.00	Calculated Property
Cp,gas	164.62	J/mol×K	353.78	Calculated Property
Cp,gas	192.82	J/mol×K	434.56	Calculated Property
Cp,gas	218.14	J/mol×K	515.33	Calculated Property
Cp,gas	240.73	J/mol×K	596.11	Calculated Property
Cp,gas	260.76	J/mol×K	676.89	Calculated Property
Cp,gas	278.38	J/mol×K	757.67	Calculated Property
Cp,gas	293.76	J/mol×K	838.44	Calculated Property
Cp,gas	307.06	J/mol×K	919.22	Calculated Property
Cp,gas	318.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0064974; 0.0002829]	Pa×s	[192.31; 400.50]	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			-1.10652e+01
Coefficient B			1.15941e+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.			192.31
Temperature range, max.			400.50
η	0.0064974	Pa×s	192.31	Calculated Property
η	0.0034010	Pa×s	215.44	Calculated Property
η	0.0020184	Pa×s	238.57	Calculated Property
η	0.0013135	Pa×s	261.71	Calculated Property
η	0.0009166	Pa×s	284.84	Calculated Property
η	0.0006752	Pa×s	307.97	Calculated Property
η	0.0005190	Pa×s	331.10	Calculated Property
η	0.0004129	Pa×s	354.24	Calculated Property
η	0.0003379	Pa×s	377.37	Calculated Property
η	0.0002829	Pa×s	400.50	Calculated Property

Similar Compounds

Find more compounds similar to 2-Pentanone, 4-methyl-1,1,1,3,3-d5-.

Sources

• 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.