Chemical Properties of 2-Ethyl-1-butanol, pentafluoropropionate

InChI

InChI=1S/C9H13F5O2/c1-3-6(4-2)5-16-7(15)8(10,11)9(12,13)14/h6H,3-5H2,1-2H3

InChI Key

QAQCNYKZZWYKAB-UHFFFAOYSA-N

Formula

C9H13F5O2

SMILES

CCC(CC)COC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

248.19

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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
ΔfH°gas	-1568.89	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.48	kJ/mol	Joback Calculated Property
ΔvapH°	50.79	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.163		Crippen Calculated Property
McVol	153.960	ml/mol	McGowan Calculated Property
Inp	[839.50; 839.50]
Inp	839.50		NIST
Inp	839.50		NIST
Tboil	412.17	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, 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	[250.50; 530.58]	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			-5.70000e-02
Coefficient B			1.12054e+00
Coefficient C			-8.00000e-04
Coefficient D			2.10100e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	250.50	J/mol×K	273.00	Calculated Property
Cp,gas	305.54	J/mol×K	353.78	Calculated Property
Cp,gas	353.05	J/mol×K	434.56	Calculated Property
Cp,gas	393.69	J/mol×K	515.33	Calculated Property
Cp,gas	428.14	J/mol×K	596.11	Calculated Property
Cp,gas	457.04	J/mol×K	676.89	Calculated Property
Cp,gas	481.07	J/mol×K	757.67	Calculated Property
Cp,gas	500.90	J/mol×K	838.44	Calculated Property
Cp,gas	517.18	J/mol×K	919.22	Calculated Property
Cp,gas	530.58	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Ethyl-1-butanol, pentafluoropropionate.

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.
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