Chemical Properties of ethyl [4,4,6,6,6-2H5]-5-benzyloxy-3-hydroxy-3-methylpentanoate

InChI

InChI=1S/C15H22O4/c1-3-19-14(16)11-15(2,17)9-10-18-12-13-7-5-4-6-8-13/h4-8,17H,3,9-12H2,1-2H3/i2D3,9D2

InChI Key

JWHXOHDFTSUPNZ-OXSMHHRZSA-N

Formula

C15H22O4

SMILES

[2H]C([2H])([2H])C(O)(CC(=O)OCC)C([2H])([2H])COCc1ccccc1

Molecular Weight¹

271.37

• 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).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-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°	30.88	kJ/mol	Joback Calculated Property
ΔvapH°	101.31	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.298		Crippen Calculated Property
McVol	217.630	ml/mol	McGowan Calculated Property
Inp	[1915.00; 1915.00]
Inp	1915.00		NIST
Inp	1915.00		NIST
Tboil	574.59	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, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[309.21; 721.41]	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			-1.29250e+01
Coefficient B			1.39174e+00
Coefficient C			-8.20000e-04
Coefficient D			1.62600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	309.21	J/mol×K	273.00	Calculated Property
Cp,gas	384.01	J/mol×K	353.78	Calculated Property
Cp,gas	450.36	J/mol×K	434.56	Calculated Property
Cp,gas	508.77	J/mol×K	515.33	Calculated Property
Cp,gas	559.76	J/mol×K	596.11	Calculated Property
Cp,gas	603.85	J/mol×K	676.89	Calculated Property
Cp,gas	641.54	J/mol×K	757.67	Calculated Property
Cp,gas	673.36	J/mol×K	838.44	Calculated Property
Cp,gas	699.81	J/mol×K	919.22	Calculated Property
Cp,gas	721.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0015117; 0.0000349]	Pa×s	[413.03; 653.56]	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			-1.67315e+01
Coefficient B			4.22820e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			413.03
Temperature range, max.			653.56
η	0.0015117	Pa×s	413.03	Calculated Property
η	0.0008115	Pa×s	439.76	Calculated Property
η	0.0004678	Pa×s	466.48	Calculated Property
η	0.0002863	Pa×s	493.21	Calculated Property
η	0.0001842	Pa×s	519.93	Calculated Property
η	0.0001238	Pa×s	546.66	Calculated Property
η	0.0000863	Pa×s	573.38	Calculated Property
η	0.0000622	Pa×s	600.11	Calculated Property
η	0.0000460	Pa×s	626.83	Calculated Property
η	0.0000349	Pa×s	653.56	Calculated Property

Similar Compounds

Find more compounds similar to ethyl [4,4,6,6,6-2H5]-5-benzyloxy-3-hydroxy-3-methylpentanoate.

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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