Chemical Properties of 1,4-Dioxane-2,3-diol, bis(trifluoroacetate)

InChI

InChI=1S/C8H6F6O6/c9-7(10,11)5(15)19-3-4(18-2-1-17-3)20-6(16)8(12,13)14/h3-4H,1-2H2

InChI Key

JBPHKIBSIUKYSZ-UHFFFAOYSA-N

Formula

C8H6F6O6

SMILES

O=C(OC1OCCOC1OC(=O)C(F)(F)F)C(F)(F)F

Molecular Weight¹

312.12

• 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	0.4962		Relay (1.0) Calculated Property
ΔfG°	-1770.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-2248.69	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.57	kJ/mol	Joback Calculated Property
ΔvapH°	74.23	kJ/mol	Relay (1.0) Calculated Property
IE	11.17	eV	Relay (1.0) Calculated Property
log10WS	-2.35		Relay (1.0) Calculated Property
logPoct/wat	0.896		Crippen Calculated Property
McVol	149.960	ml/mol	McGowan Calculated Property
Pc	2571.50	kPa	Joback Calculated Property
Inp	[975.00; 975.00]
Inp	975.00		NIST
Inp	975.00		NIST
Tboil	445.71	K	Relay (1.0) Calculated Property
Tc	607.91	K	Relay (1.0) Calculated Property
Tfus	306.38	K	Relay (1.0) Calculated Property
Vc	0.595	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[425.25; 484.01]	J/mol×K	[592.96; 775.71]
Cp,gas	425.25	J/mol×K	592.96	Joback Calculated Property
Cp,gas	436.89	J/mol×K	623.42	Joback Calculated Property
Cp,gas	447.76	J/mol×K	653.88	Joback Calculated Property
Cp,gas	457.90	J/mol×K	684.33	Joback Calculated Property
Cp,gas	467.31	J/mol×K	714.79	Joback Calculated Property
Cp,gas	476.00	J/mol×K	745.25	Joback Calculated Property
Cp,gas	484.01	J/mol×K	775.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,4-Dioxane-2,3-diol, bis(trifluoroacetate).

Sources

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

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