Chemical Properties of 2-Hexanone, 1,1,1,3,3-d5- (CAS 4840-82-8)

InChI

InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3/i2D3,5D2

InChI Key

QQZOPKMRPOGIEB-ZTIZGVCASA-N

Formula

C6H12O

SMILES

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

Molecular Weight¹

105.19

CAS

4840-82-8

• ω : Acentric Factor.
• 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).
• P_c : Critical Pressure (kPa).
• 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 Volume, Standard Gibbs free energy of formation 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	[133.69; 317.89]	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			4.79300e+00
Coefficient B			5.45840e-01
Coefficient C			-2.83900e-04
Coefficient D			5.11600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	133.69	J/mol×K	273.00	Calculated Property
Cp,gas	164.63	J/mol×K	353.78	Calculated Property
Cp,gas	192.58	J/mol×K	434.56	Calculated Property
Cp,gas	217.69	J/mol×K	515.33	Calculated Property
Cp,gas	240.13	J/mol×K	596.11	Calculated Property
Cp,gas	260.06	J/mol×K	676.89	Calculated Property
Cp,gas	277.63	J/mol×K	757.67	Calculated Property
Cp,gas	293.03	J/mol×K	838.44	Calculated Property
Cp,gas	306.39	J/mol×K	919.22	Calculated Property
Cp,gas	317.89	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0040018; 0.0002999]	Pa×s	[207.31; 397.86]	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			-1.09312e+01
Coefficient B			1.12159e+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.			207.31
Temperature range, max.			397.86
η	0.0040018	Pa×s	207.31	Calculated Property
η	0.0024240	Pa×s	228.48	Calculated Property
η	0.0015986	Pa×s	249.65	Calculated Property
η	0.0011251	Pa×s	270.83	Calculated Property
η	0.0008333	Pa×s	292.00	Calculated Property
η	0.0006427	Pa×s	313.17	Calculated Property
η	0.0005123	Pa×s	334.34	Calculated Property
η	0.0004195	Pa×s	355.51	Calculated Property
η	0.0003514	Pa×s	376.69	Calculated Property
η	0.0002999	Pa×s	397.86	Calculated Property

Similar Compounds

Find more compounds similar to 2-Hexanone, 1,1,1,3,3-d5-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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