Chemical Properties of Mandelic acid, 3,4-dihydroxy, DCTFA-acetate

InChI

InChI=1S/C15H10Cl2F4O7/c1-6(22)25-9-4-3-8(5-10(9)26-7(2)23)11-12(24)28-13(27-11,14(16,18)19)15(17,20)21/h3-5,11H,1-2H3

InChI Key

LTHCVEVXKXZLQD-UHFFFAOYSA-N

Formula

C15H10Cl2F4O7

SMILES

CC(=O)Oc1ccc(C2OC(C(F)(F)Cl)(C(F)(F)Cl)OC2=O)cc1OC(C)=O

Molecular Weight¹

449.13

• 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°	-1368.17	kJ/mol	Joback Calculated Property
ΔfH°gas	-1808.68	kJ/mol	Joback Calculated Property
ΔfusH°	43.50	kJ/mol	Joback Calculated Property
ΔvapH°	85.87	kJ/mol	Joback Calculated Property
log10WS	-4.99		Crippen Calculated Property
logPoct/wat	3.511		Crippen Calculated Property
McVol	247.340	ml/mol	McGowan Calculated Property
Pc	1937.24	kPa	Joback Calculated Property
Inp	[2021.00; 2021.00]
Inp	2021.00		NIST
Inp	2021.00		NIST
Tboil	929.87	K	Joback Calculated Property
Tc	1164.01	K	Joback Calculated Property
Tfus	673.55	K	Joback Calculated Property
Vc	0.951	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[745.74; 814.57]	J/mol×K	[929.87; 1164.01]
Cp,gas	745.74	J/mol×K	929.87	Joback Calculated Property
Cp,gas	757.62	J/mol×K	968.89	Joback Calculated Property
Cp,gas	769.16	J/mol×K	1007.92	Joback Calculated Property
Cp,gas	780.49	J/mol×K	1046.94	Joback Calculated Property
Cp,gas	791.74	J/mol×K	1085.96	Joback Calculated Property
Cp,gas	803.06	J/mol×K	1124.99	Joback Calculated Property
Cp,gas	814.57	J/mol×K	1164.01	Joback Calculated Property

Similar Compounds

Find more compounds similar to Mandelic acid, 3,4-dihydroxy, DCTFA-acetate.

Sources

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

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