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

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.7402		Relay (1.0) Calculated Property
ΔfG°	-1840.77	kJ/mol	Joback Calculated Property
ΔfH°gas	-2304.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	20.75	kJ/mol	Joback Calculated Property
ΔvapH°	79.03	kJ/mol	Relay (1.0) Calculated Property
IE	11.04	eV	Relay (1.0) Calculated Property
log10WS	-2.85		Relay (1.0) Calculated Property
logPoct/wat	2.226		Crippen Calculated Property
McVol	150.850	ml/mol	McGowan Calculated Property
Pc	2414.74	kPa	Joback Calculated Property
Inp	[1063.00; 1063.00]
Inp	1063.00		NIST
Inp	1063.00		NIST
Tboil	441.12	K	Relay (1.0) Calculated Property
Tc	595.70	K	Relay (1.0) Calculated Property
Tfus	287.50	K	Relay (1.0) Calculated Property
Vc	0.561	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[417.70; 461.38]	J/mol×K	[589.54; 747.72]
Cp,gas	417.70	J/mol×K	589.54	Joback Calculated Property
Cp,gas	426.33	J/mol×K	615.90	Joback Calculated Property
Cp,gas	434.38	J/mol×K	642.27	Joback Calculated Property
Cp,gas	441.88	J/mol×K	668.63	Joback Calculated Property
Cp,gas	448.86	J/mol×K	694.99	Joback Calculated Property
Cp,gas	455.35	J/mol×K	721.36	Joback Calculated Property
Cp,gas	461.38	J/mol×K	747.72	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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