Chemical Properties of Homovanillic acid, propionyl, DTFMBz

InChI

InChI=1S/C21H18F6O5/c1-3-18(28)32-16-5-4-12(8-17(16)30-2)9-19(29)31-11-13-6-14(20(22,23)24)10-15(7-13)21(25,26)27/h4-8,10H,3,9,11H2,1-2H3

InChI Key

IJMVJFKAKWPQAB-UHFFFAOYSA-N

Formula

C21H18F6O5

SMILES

CCC(=O)Oc1ccc(CC(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC

Molecular Weight¹

464.36

• 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).
• 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
ΔfG°	-1423.78	kJ/mol	Joback Calculated Property
ΔfH°gas	-1865.57	kJ/mol	Joback Calculated Property
ΔfusH°	47.09	kJ/mol	Joback Calculated Property
ΔvapH°	82.77	kJ/mol	Joback Calculated Property
log10WS	-6.72		Crippen Calculated Property
logPoct/wat	5.334		Crippen Calculated Property
McVol	290.600	ml/mol	McGowan Calculated Property
Pc	1285.59	kPa	Joback Calculated Property
Inp	[2198.00; 2198.00]
Inp	2198.00		NIST
Inp	2198.00		NIST
Tboil	917.32	K	Joback Calculated Property
Tc	1127.42	K	Joback Calculated Property
Tfus	604.28	K	Joback Calculated Property
Vc	1.147	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[907.39; 959.73]	J/mol×K	[917.32; 1127.42]
Cp,gas	907.39	J/mol×K	917.32	Joback Calculated Property
Cp,gas	918.75	J/mol×K	952.34	Joback Calculated Property
Cp,gas	928.99	J/mol×K	987.35	Joback Calculated Property
Cp,gas	938.16	J/mol×K	1022.37	Joback Calculated Property
Cp,gas	946.31	J/mol×K	1057.38	Joback Calculated Property
Cp,gas	953.48	J/mol×K	1092.40	Joback Calculated Property
Cp,gas	959.73	J/mol×K	1127.42	Joback Calculated Property

Similar Compounds

Find more compounds similar to Homovanillic acid, propionyl, DTFMBz.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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