Chemical Properties of [1,1,1,3,3-2H5]-4-Benzyloxy-2-butanone

InChI

InChI=1S/C11H14O2/c1-10(12)7-8-13-9-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3/i1D3,7D2

InChI Key

BTOZGSIVAZGXCH-WRMAMSRYSA-N

Formula

C11H9D5O2

SMILES

CC(=O)CCOCc1ccccc1

Molecular Weight¹

183.26

• 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).
• I_np : Non-polar retention indices.
• 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 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	[197.91; 475.82]	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			-8.15700e+00
Coefficient B			8.78720e-01
Coefficient C			-4.76100e-04
Coefficient D			8.13600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	197.91	J/mol×K	273.00	Calculated Property
Cp,gas	246.73	J/mol×K	353.78	Calculated Property
Cp,gas	290.47	J/mol×K	434.56	Calculated Property
Cp,gas	329.37	J/mol×K	515.33	Calculated Property
Cp,gas	363.71	J/mol×K	596.11	Calculated Property
Cp,gas	393.73	J/mol×K	676.89	Calculated Property
Cp,gas	419.70	J/mol×K	757.67	Calculated Property
Cp,gas	441.86	J/mol×K	838.44	Calculated Property
Cp,gas	460.49	J/mol×K	919.22	Calculated Property
Cp,gas	475.82	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0023060; 0.0002251]	Pa×s	[312.31; 534.52]	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			-1.16689e+01
Coefficient B			1.74790e+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.			312.31
Temperature range, max.			534.52
η	0.0023060	Pa×s	312.31	Calculated Property
η	0.0015303	Pa×s	337.00	Calculated Property
η	0.0010741	Pa×s	361.69	Calculated Property
η	0.0007887	Pa×s	386.38	Calculated Property
η	0.0006011	Pa×s	411.07	Calculated Property
η	0.0004724	Pa×s	435.76	Calculated Property
η	0.0003810	Pa×s	460.45	Calculated Property
η	0.0003140	Pa×s	485.14	Calculated Property
η	0.0002638	Pa×s	509.83	Calculated Property
η	0.0002251	Pa×s	534.52	Calculated Property

Similar Compounds

Find more compounds similar to [1,1,1,3,3-2H5]-4-Benzyloxy-2-butanone.

Sources

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

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