Chemical Properties of Homovanillic acid, acetyl, DTFMBz

InChI

InChI=1S/C20H16F6O5/c1-11(27)31-16-4-3-12(7-17(16)29-2)8-18(28)30-10-13-5-14(19(21,22)23)9-15(6-13)20(24,25)26/h3-7,9H,8,10H2,1-2H3

InChI Key

RGRLBRRFRWDYKA-UHFFFAOYSA-N

Formula

C20H16F6O5

SMILES

COc1cc(CC(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OC(C)=O

Molecular Weight¹

450.33

• 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°	-1432.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-1844.93	kJ/mol	Joback Calculated Property
ΔfusH°	44.50	kJ/mol	Joback Calculated Property
ΔvapH°	80.54	kJ/mol	Joback Calculated Property
log10WS	-6.31		Crippen Calculated Property
logPoct/wat	4.944		Crippen Calculated Property
McVol	276.510	ml/mol	McGowan Calculated Property
Pc	1378.88	kPa	Joback Calculated Property
Inp	[2108.00; 2108.00]
Inp	2108.00		NIST
Inp	2108.00		NIST
Tboil	894.44	K	Joback Calculated Property
Tc	1102.66	K	Joback Calculated Property
Tfus	593.01	K	Joback Calculated Property
Vc	1.091	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[850.28; 901.75]	J/mol×K	[894.44; 1102.66]
Cp,gas	850.28	J/mol×K	894.44	Joback Calculated Property
Cp,gas	861.41	J/mol×K	929.14	Joback Calculated Property
Cp,gas	871.46	J/mol×K	963.85	Joback Calculated Property
Cp,gas	880.48	J/mol×K	998.55	Joback Calculated Property
Cp,gas	888.50	J/mol×K	1033.25	Joback Calculated Property
Cp,gas	895.58	J/mol×K	1067.96	Joback Calculated Property
Cp,gas	901.75	J/mol×K	1102.66	Joback Calculated Property

Similar Compounds

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

Sources

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

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