Chemical Properties of Oo-tert-butyl o-methylperfumarate

InChI

InChI=1S/C9H14O5/c1-9(2,3)14-13-8(11)6-5-7(10)12-4/h5-6H,1-4H3/b6-5+

InChI Key

WVSJZOKBOUVTBA-AATRIKPKSA-N

Formula

C9H14O5

SMILES

COC(=O)/C=C/C(=O)OOC(C)(C)C

Molecular Weight¹

202.21

• 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_fH°_liquid : Liquid phase 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).
• 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 Pressure, 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	[229.02; 489.25]	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			3.23700e+01
Coefficient B			8.31880e-01
Coefficient C			-4.21200e-04
Coefficient D			4.62000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	229.02	J/mol×K	273.00	Calculated Property
Cp,gas	276.00	J/mol×K	353.78	Calculated Property
Cp,gas	318.12	J/mol×K	434.56	Calculated Property
Cp,gas	355.53	J/mol×K	515.33	Calculated Property
Cp,gas	388.38	J/mol×K	596.11	Calculated Property
Cp,gas	416.80	J/mol×K	676.89	Calculated Property
Cp,gas	440.96	J/mol×K	757.67	Calculated Property
Cp,gas	460.99	J/mol×K	838.44	Calculated Property
Cp,gas	477.04	J/mol×K	919.22	Calculated Property
Cp,gas	489.25	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0038535; 0.0001416]	Pa×s	[295.42; 517.18]	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			-1.32637e+01
Coefficient B			2.27619e+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.			295.42
Temperature range, max.			517.18
η	0.0038535	Pa×s	295.42	Calculated Property
η	0.0021293	Pa×s	320.06	Calculated Property
η	0.0012807	Pa×s	344.70	Calculated Property
η	0.0008244	Pa×s	369.34	Calculated Property
η	0.0005607	Pa×s	393.98	Calculated Property
η	0.0003991	Pa×s	418.62	Calculated Property
η	0.0002950	Pa×s	443.26	Calculated Property
η	0.0002251	Pa×s	467.90	Calculated Property
η	0.0001765	Pa×s	492.54	Calculated Property
η	0.0001416	Pa×s	517.18	Calculated Property

Similar Compounds

Find more compounds similar to Oo-tert-butyl o-methylperfumarate.

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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