Chemical Properties of o-Allyl oo-tert-butylperfumarate (CAS 52345-51-4)

InChI

InChI=1S/C11H16O5/c1-5-8-14-9(12)6-7-10(13)15-16-11(2,3)4/h5-7H,1,8H2,2-4H3/b7-6+

InChI Key

ZPVRKKIWIZMFSM-VOTSOKGWSA-N

Formula

C11H16O5

SMILES

C=CCOC(=O)C=CC(=O)OOC(C)(C)C

Molecular Weight¹

228.24

CAS

52345-51-4

• 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).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[261.64; 563.92]	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			2.75610e+01
Coefficient B			1.00186e+00
Coefficient C			-5.52900e-04
Coefficient D			8.74000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	261.64	J/mol×K	273.00	Calculated Property
Cp,gas	316.67	J/mol×K	353.78	Calculated Property
Cp,gas	365.69	J/mol×K	434.56	Calculated Property
Cp,gas	408.98	J/mol×K	515.33	Calculated Property
Cp,gas	446.82	J/mol×K	596.11	Calculated Property
Cp,gas	479.49	J/mol×K	676.89	Calculated Property
Cp,gas	507.25	J/mol×K	757.67	Calculated Property
Cp,gas	530.40	J/mol×K	838.44	Calculated Property
Cp,gas	549.19	J/mol×K	919.22	Calculated Property
Cp,gas	563.92	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0029810; 0.0001223]	Pa×s	[316.20; 546.02]	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			-1.34036e+01
Coefficient B			2.39935e+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.			316.20
Temperature range, max.			546.02
η	0.0029810	Pa×s	316.20	Calculated Property
η	0.0016909	Pa×s	341.74	Calculated Property
η	0.0010378	Pa×s	367.27	Calculated Property
η	0.0006787	Pa×s	392.81	Calculated Property
η	0.0004675	Pa×s	418.34	Calculated Property
η	0.0003361	Pa×s	443.88	Calculated Property
η	0.0002505	Pa×s	469.41	Calculated Property
η	0.0001924	Pa×s	494.95	Calculated Property
η	0.0001517	Pa×s	520.48	Calculated Property
η	0.0001223	Pa×s	546.02	Calculated Property

Similar Compounds

Find more compounds similar to o-Allyl oo-tert-butylperfumarate.

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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