Chemical Properties of (+-)-3-hydroxybutyric acid, heptafluorobutyrate

InChI

InChI=1S/C8H7F7O4/c1-3(2-4(16)17)19-5(18)6(9,10)7(11,12)8(13,14)15/h3H,2H2,1H3,(H,16,17)

InChI Key

BTCLXOUNCZJBIF-UHFFFAOYSA-N

Formula

C8H7F7O4

SMILES

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

Molecular Weight¹

300.13

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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
ΔfusH°	26.78	kJ/mol	Joback Calculated Property
logPoct/wat	2.226		Crippen Calculated Property
McVol	150.850	ml/mol	McGowan Calculated Property
Inp	[1063.00; 1063.00]
Inp	1063.00		NIST
Inp	1063.00		NIST
Tboil	441.12	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, 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	[257.85; 505.38]	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			-6.83900e+00
Coefficient B			1.22572e+00
Coefficient C			-1.02280e-03
Coefficient D			3.09300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	257.85	J/mol×K	273.00	Calculated Property
Cp,gas	312.48	J/mol×K	353.78	Calculated Property
Cp,gas	358.04	J/mol×K	434.56	Calculated Property
Cp,gas	395.52	J/mol×K	515.33	Calculated Property
Cp,gas	425.89	J/mol×K	596.11	Calculated Property
Cp,gas	450.14	J/mol×K	676.89	Calculated Property
Cp,gas	469.23	J/mol×K	757.67	Calculated Property
Cp,gas	484.15	J/mol×K	838.44	Calculated Property
Cp,gas	495.87	J/mol×K	919.22	Calculated Property
Cp,gas	505.38	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to (+-)-3-hydroxybutyric acid, heptafluorobutyrate.

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.