Chemical Properties of 1-tert-Butoxypropan-2-yl 2-chlorobenzoate

InChI

InChI=1S/C14H19ClO3/c1-10(9-17-14(2,3)4)18-13(16)11-7-5-6-8-12(11)15/h5-8,10H,9H2,1-4H3

InChI Key

MCQGMGYMJDUQAH-UHFFFAOYSA-N

Formula

C14H19ClO3

SMILES

CC(COC(C)(C)C)OC(=O)c1ccccc1Cl

Molecular Weight¹

270.76

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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°	24.49	kJ/mol	Joback Calculated Property
log10WS	-3.55		Relay (1.0) Calculated Property
logPoct/wat	3.700		Crippen Calculated Property
McVol	209.910	ml/mol	McGowan Calculated Property
Inp	[1742.00; 1742.00]
Inp	1742.00		NIST
Inp	1742.00		NIST
Tboil	569.38	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, Ionization energy 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	[291.14; 656.92]	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			8.20100e+00
Coefficient B			1.21598e+00
Coefficient C			-6.91760e-04
Coefficient D			1.24500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	291.14	J/mol×K	273.00	Calculated Property
Cp,gas	357.32	J/mol×K	353.78	Calculated Property
Cp,gas	416.20	J/mol×K	434.56	Calculated Property
Cp,gas	468.17	J/mol×K	515.33	Calculated Property
Cp,gas	513.62	J/mol×K	596.11	Calculated Property
Cp,gas	552.95	J/mol×K	676.89	Calculated Property
Cp,gas	586.55	J/mol×K	757.67	Calculated Property
Cp,gas	614.82	J/mol×K	838.44	Calculated Property
Cp,gas	638.14	J/mol×K	919.22	Calculated Property
Cp,gas	656.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0017486; 0.0001049]	Pa×s	[368.38; 616.93]	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			-1.33318e+01
Coefficient B			2.57233e+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.			368.38
Temperature range, max.			616.93
η	0.0017486	Pa×s	368.38	Calculated Property
η	0.0010744	Pa×s	396.00	Calculated Property
η	0.0007035	Pa×s	423.61	Calculated Property
η	0.0004851	Pa×s	451.23	Calculated Property
η	0.0003492	Pa×s	478.85	Calculated Property
η	0.0002605	Pa×s	506.47	Calculated Property
η	0.0002004	Pa×s	534.08	Calculated Property
η	0.0001581	Pa×s	561.70	Calculated Property
η	0.0001276	Pa×s	589.32	Calculated Property
η	0.0001049	Pa×s	616.93	Calculated Property

Similar Compounds

Find more compounds similar to 1-tert-Butoxypropan-2-yl 2-chlorobenzoate.

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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