Chemical Properties of 2-Ethylbutyric acid, pentafluorophenyl ester

InChI

InChI=1S/C12H11F5O2/c1-3-5(4-2)12(18)19-11-9(16)7(14)6(13)8(15)10(11)17/h5H,3-4H2,1-2H3

InChI Key

KSUBCWUYTDAQEG-UHFFFAOYSA-N

Formula

C12H11F5O2

SMILES

CCC(CC)C(=O)Oc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

282.21

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	35.18	kJ/mol	Joback Calculated Property
IE	9.24	eV	Relay (1.0) Calculated Property
logPoct/wat	3.724		Crippen Calculated Property
McVol	172.470	ml/mol	McGowan Calculated Property
Inp	[1219.00; 1219.00]
Inp	1219.00		NIST
Inp	1219.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, 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	[272.56; 548.69]	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			8.37520e+01
Coefficient B			7.77540e-01
Coefficient C			-3.15600e-04
Coefficient D			3.00000e-09
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	272.56	J/mol×K	273.00	Calculated Property
Cp,gas	319.46	J/mol×K	353.78	Calculated Property
Cp,gas	362.29	J/mol×K	434.56	Calculated Property
Cp,gas	401.04	J/mol×K	515.33	Calculated Property
Cp,gas	435.74	J/mol×K	596.11	Calculated Property
Cp,gas	466.39	J/mol×K	676.89	Calculated Property
Cp,gas	493.00	J/mol×K	757.67	Calculated Property
Cp,gas	515.58	J/mol×K	838.44	Calculated Property
Cp,gas	534.14	J/mol×K	919.22	Calculated Property
Cp,gas	548.69	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Ethylbutyric acid, pentafluorophenyl ester.

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.
These property values are available through the Cheméo API. A free account gives you an access key.