Chemical Properties of 2-Methyl-3-hexanol, pentafluoropropionate

InChI

InChI=1S/C10H15F5O2/c1-4-5-7(6(2)3)17-8(16)9(11,12)10(13,14)15/h6-7H,4-5H2,1-3H3

InChI Key

XXYSQNWSJDONOS-UHFFFAOYSA-N

Formula

C10H15F5O2

SMILES

CCCC(OC(=O)C(F)(F)C(F)(F)F)C(C)C

Molecular Weight¹

262.22

• 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	-1595.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.55	kJ/mol	Joback Calculated Property
ΔvapH°	52.28	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	3.552		Crippen Calculated Property
McVol	168.050	ml/mol	McGowan Calculated Property
Inp	[870.00; 870.00]
Inp	870.00		NIST
Inp	870.00		NIST
Tboil	410.31	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	[271.40; 582.71]	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			-2.64800e+00
Coefficient B			1.22146e+00
Coefficient C			-8.57600e-04
Coefficient D			2.21500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	271.40	J/mol×K	273.00	Calculated Property
Cp,gas	331.95	J/mol×K	353.78	Calculated Property
Cp,gas	384.37	J/mol×K	434.56	Calculated Property
Cp,gas	429.37	J/mol×K	515.33	Calculated Property
Cp,gas	467.65	J/mol×K	596.11	Calculated Property
Cp,gas	499.91	J/mol×K	676.89	Calculated Property
Cp,gas	526.84	J/mol×K	757.67	Calculated Property
Cp,gas	549.15	J/mol×K	838.44	Calculated Property
Cp,gas	567.54	J/mol×K	919.22	Calculated Property
Cp,gas	582.71	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 2-Methyl-3-hexanol, 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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