Chemical Properties of ISOPENTYL DL-MANDELATE

InChI

InChI=1S/C13H18O3/c1-10(2)8-9-16-13(15)12(14)11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3

InChI Key

KQQXUARABJGCMS-UHFFFAOYSA-N

Formula

C13H18O3

SMILES

CC(C)CCOC(=O)C(O)c1ccccc1

Molecular Weight¹

222.28

Other Names

• Benzeneacetic acid, «alpha»-hydroxy-, 3-methylbutyl ester
• Atractyl
• Mandaverm
• Mandelic acid isoamyl ester
• Mandelic acid, isopentyl ester
• Spasmol
• Spasmostenyl
• Vermiparin
• Isopentyl alcohol, mandelate
• isopentyl phenylglycolate

• 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, 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	[252.21; 599.34]	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			-1.54980e+01
Coefficient B			1.15094e+00
Coefficient C			-6.56800e-04
Coefficient D			1.20700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	252.21	J/mol×K	273.00	Calculated Property
Cp,gas	314.82	J/mol×K	353.78	Calculated Property
Cp,gas	370.52	J/mol×K	434.56	Calculated Property
Cp,gas	419.71	J/mol×K	515.33	Calculated Property
Cp,gas	462.76	J/mol×K	596.11	Calculated Property
Cp,gas	500.06	J/mol×K	676.89	Calculated Property
Cp,gas	531.99	J/mol×K	757.67	Calculated Property
Cp,gas	558.92	J/mol×K	838.44	Calculated Property
Cp,gas	581.25	J/mol×K	919.22	Calculated Property
Cp,gas	599.34	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0090372; 0.0000604]	Pa×s	[335.84; 608.65]	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			-1.58810e+01
Coefficient B			3.75289e+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.			335.84
Temperature range, max.			608.65
η	0.0090372	Pa×s	335.84	Calculated Property
η	0.0035832	Pa×s	366.15	Calculated Property
η	0.0016366	Pa×s	396.46	Calculated Property
η	0.0008355	Pa×s	426.78	Calculated Property
η	0.0004663	Pa×s	457.09	Calculated Property
η	0.0002799	Pa×s	487.40	Calculated Property
η	0.0001783	Pa×s	517.71	Calculated Property
η	0.0001194	Pa×s	548.02	Calculated Property
η	0.0000834	Pa×s	578.34	Calculated Property
η	0.0000604	Pa×s	608.65	Calculated Property

Similar Compounds

Find more compounds similar to ISOPENTYL DL-MANDELATE.

Sources

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

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