Chemical Properties of 3,4-Dihydroxyphenylacetic acid, propionyl, DTFMBz

InChI

InChI=1S/C23H20F6O6/c1-3-19(30)34-17-6-5-13(9-18(17)35-20(31)4-2)10-21(32)33-12-14-7-15(22(24,25)26)11-16(8-14)23(27,28)29/h5-9,11H,3-4,10,12H2,1-2H3

InChI Key

RBSZVXQBUCQJFA-UHFFFAOYSA-N

Formula

C23H20F6O6

SMILES

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

Molecular Weight¹

506.39

• 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	1.0643		Relay (1.0) Calculated Property
ΔfG°	-1535.86	kJ/mol	Joback Calculated Property
ΔfH°gas	-2225.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	53.87	kJ/mol	Joback Calculated Property
ΔvapH°	112.90	kJ/mol	Relay (1.0) Calculated Property
IE	8.58	eV	Relay (1.0) Calculated Property
log10WS	-6.58		Relay (1.0) Calculated Property
logPoct/wat	5.641		Crippen Calculated Property
McVol	320.350	ml/mol	McGowan Calculated Property
Pc	1174.44	kPa	Joback Calculated Property
Inp	[2361.00; 2361.00]
Inp	2361.00		NIST
Inp	2361.00		NIST
Tboil	668.53	K	Relay (1.0) Calculated Property
Tc	916.65	K	Relay (1.0) Calculated Property
Tfus	371.53	K	Relay (1.0) Calculated Property
Vc	1.191	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1029.44; 1070.61]	J/mol×K	[1016.95; 1245.03]
Cp,gas	1029.44	J/mol×K	1016.95	Joback Calculated Property
Cp,gas	1039.28	J/mol×K	1054.96	Joback Calculated Property
Cp,gas	1047.84	J/mol×K	1092.98	Joback Calculated Property
Cp,gas	1055.18	J/mol×K	1130.99	Joback Calculated Property
Cp,gas	1061.38	J/mol×K	1169.01	Joback Calculated Property
Cp,gas	1066.50	J/mol×K	1207.02	Joback Calculated Property
Cp,gas	1070.61	J/mol×K	1245.03	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,4-Dihydroxyphenylacetic acid, propionyl, DTFMBz.

Sources

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

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