Chemical Properties of Vanillin, heptafluorobutyrate

InChI

InChI=1S/C12H7F7O4/c1-22-8-4-6(5-20)2-3-7(8)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3

InChI Key

GJEXMEDKOQTZTK-UHFFFAOYSA-N

Formula

C12H7F7O4

SMILES

COc1cc(C=O)ccc1OC(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

348.17

• 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	0.6731		Relay (... Calculated Property
ΔfG°	-1650.28	kJ/mol	Joback Calculated Property
ΔfH°gas	-1996.71	kJ/mol	Relay (... Calculated Property
ΔfusH°	25.68	kJ/mol	Joback Calculated Property
ΔvapH°	75.60	kJ/mol	Relay (... Calculated Property
IE	9.38	eV	Relay (... Calculated Property
log10WS	-4.57		Relay (... Calculated Property
logPoct/wat	3.246		Crippen Calculated Property
McVol	183.450	ml/mol	McGowan Calculated Property
Pc	2021.76	kPa	Joback Calculated Property
Inp	[1376.00; 1376.00]
Inp	1376.00		NIST
Inp	1376.00		NIST
Tboil	524.37	K	Relay (... Calculated Property
Tc	704.86	K	Relay (... Calculated Property
Tfus	310.36	K	Relay (... Calculated Property
Vc	0.665	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[502.57; 554.33]	J/mol×K	[643.17; 825.29]
Cp,gas	502.57	J/mol×K	643.17	Joback Calculated Property
Cp,gas	513.00	J/mol×K	673.52	Joback Calculated Property
Cp,gas	522.65	J/mol×K	703.88	Joback Calculated Property
Cp,gas	531.57	J/mol×K	734.23	Joback Calculated Property
Cp,gas	539.80	J/mol×K	764.58	Joback Calculated Property
Cp,gas	547.37	J/mol×K	794.94	Joback Calculated Property
Cp,gas	554.33	J/mol×K	825.29	Joback Calculated Property

Similar Compounds

Find more compounds similar to Vanillin, heptafluorobutyrate.

Sources

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

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