Chemical Properties of p-Hydroxyphenylmandelic acid, acetyl, DTFMBz

InChI

InChI=1S/C21H16F6O6/c1-11(28)32-17-5-3-14(4-6-17)18(33-12(2)29)19(30)31-10-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27/h3-9,18H,10H2,1-2H3

InChI Key

PDAVPCWROSEPFW-UHFFFAOYSA-N

Formula

C21H16F6O6

SMILES

CC(=O)Oc1ccc(C(OC(C)=O)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1

Molecular Weight¹

478.34

• 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°	-1545.51	kJ/mol	Joback Calculated Property
ΔfH°gas	-1971.96	kJ/mol	Joback Calculated Property
ΔfusH°	45.55	kJ/mol	Joback Calculated Property
ΔvapH°	88.46	kJ/mol	Joback Calculated Property
log10WS	-6.34		Crippen Calculated Property
logPoct/wat	4.997		Crippen Calculated Property
McVol	292.170	ml/mol	McGowan Calculated Property
Pc	1368.70	kPa	Joback Calculated Property
Inp	[2163.00; 2163.00]
Inp	2163.00		NIST
Inp	2163.00		NIST
Tboil	965.77	K	Joback Calculated Property
Tc	1185.40	K	Joback Calculated Property
Tfus	626.69	K	Joback Calculated Property
Vc	1.147	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[916.07; 957.04]	J/mol×K	[965.77; 1185.40]
Cp,gas	916.07	J/mol×K	965.77	Joback Calculated Property
Cp,gas	925.60	J/mol×K	1002.38	Joback Calculated Property
Cp,gas	933.98	J/mol×K	1038.98	Joback Calculated Property
Cp,gas	941.25	J/mol×K	1075.59	Joback Calculated Property
Cp,gas	947.48	J/mol×K	1112.19	Joback Calculated Property
Cp,gas	952.72	J/mol×K	1148.80	Joback Calculated Property
Cp,gas	957.04	J/mol×K	1185.40	Joback Calculated Property

Similar Compounds

Find more compounds similar to p-Hydroxyphenylmandelic acid, acetyl, DTFMBz.

Sources

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

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