Chemical Properties of 2-Hydroxyisocaproic acid, pentafluoropropionate

InChI

InChI=1S/C9H11F5O4/c1-4(2)3-5(6(15)16)18-7(17)8(10,11)9(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)

InChI Key

XEXKYFPORBOREK-UHFFFAOYSA-N

Formula

C9H11F5O4

SMILES

CC(C)CC(OC(=O)C(F)(F)C(F)(F)F)C(=O)O

Molecular Weight¹

278.17

• 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	-1906.34	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	27.10	kJ/mol	Joback Calculated Property
ΔvapH°	71.64	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	2.226		Crippen Calculated Property
McVol	161.400	ml/mol	McGowan Calculated Property
Inp	[1165.00; 1165.00]
Inp	1165.00		NIST
Inp	1165.00		NIST
Tboil	459.91	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	[263.81; 541.90]	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			2.86100e+00
Coefficient B			1.17724e+00
Coefficient C			-8.75800e-04
Coefficient D			2.37600e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	263.81	J/mol×K	273.00	Calculated Property
Cp,gas	320.25	J/mol×K	353.78	Calculated Property
Cp,gas	368.55	J/mol×K	434.56	Calculated Property
Cp,gas	409.46	J/mol×K	515.33	Calculated Property
Cp,gas	443.74	J/mol×K	596.11	Calculated Property
Cp,gas	472.14	J/mol×K	676.89	Calculated Property
Cp,gas	495.40	J/mol×K	757.67	Calculated Property
Cp,gas	514.28	J/mol×K	838.44	Calculated Property
Cp,gas	529.53	J/mol×K	919.22	Calculated Property
Cp,gas	541.90	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Hydroxyisocaproic acid, 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.
These property values are available through the Cheméo API. A free account gives you an access key.