Chemical Properties of 3-Methylbut-2-en-1-yl 2,3,4,5,6-pentafluorobenzoate (CAS 958998-46-4)

InChI

InChI=1S/C12H9F5O2/c1-5(2)3-4-19-12(18)6-7(13)9(15)11(17)10(16)8(6)14/h3H,4H2,1-2H3

InChI Key

DCHOROKVNQCKKX-UHFFFAOYSA-N

Formula

C12H9F5O2

SMILES

CC(C)=CCOC(=O)c1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

280.19

CAS

958998-46-4

Other Names

• Pentafluorobenzoic acid, 3-methylbut-2-enyl ester

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• 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°	37.59	kJ/mol	Joback Calculated Property
IE	9.28	eV	Relay (1.0) Calculated Property
logPoct/wat	3.505		Crippen Calculated Property
McVol	168.170	ml/mol	McGowan Calculated Property
Inp	[1337.00; 1337.00]
Inp	1337.00		NIST
Inp	1337.00		NIST
Tboil	504.17	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, 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	[259.02; 517.30]	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			7.15610e+01
Coefficient B			7.91540e-01
Coefficient C			-3.98500e-04
Coefficient D			5.27000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	259.02	J/mol×K	273.00	Calculated Property
Cp,gas	304.05	J/mol×K	353.78	Calculated Property
Cp,gas	344.60	J/mol×K	434.56	Calculated Property
Cp,gas	380.85	J/mol×K	515.33	Calculated Property
Cp,gas	412.96	J/mol×K	596.11	Calculated Property
Cp,gas	441.11	J/mol×K	676.89	Calculated Property
Cp,gas	465.44	J/mol×K	757.67	Calculated Property
Cp,gas	486.14	J/mol×K	838.44	Calculated Property
Cp,gas	503.37	J/mol×K	919.22	Calculated Property
Cp,gas	517.30	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-Methylbut-2-en-1-yl 2,3,4,5,6-pentafluorobenzoate.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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