Chemical Properties of p-Hydroxymandelic acid, propionyl, DTFMBz

InChI

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

InChI Key

NLHBPFNXDVJVDB-UHFFFAOYSA-N

Formula

C23H20F6O6

SMILES

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

Molecular Weight¹

506.39

• 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°	-1528.67	kJ/mol	Joback Calculated Property
ΔfH°gas	-2013.24	kJ/mol	Joback Calculated Property
ΔfusH°	50.73	kJ/mol	Joback Calculated Property
ΔvapH°	92.92	kJ/mol	Joback Calculated Property
log10WS	-7.18		Crippen Calculated Property
logPoct/wat	5.777		Crippen Calculated Property
McVol	320.350	ml/mol	McGowan Calculated Property
Pc	1193.17	kPa	Joback Calculated Property
Inp	[2256.00; 2256.00]
Inp	2256.00		NIST
Inp	2256.00		NIST
Tboil	1011.53	K	Joback Calculated Property
Tc	1238.49	K	Joback Calculated Property
Tfus	649.23	K	Joback Calculated Property
Vc	1.260	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1031.49; 1073.60]	J/mol×K	[1011.53; 1238.49]
Cp,gas	1031.49	J/mol×K	1011.53	Joback Calculated Property
Cp,gas	1041.40	J/mol×K	1049.36	Joback Calculated Property
Cp,gas	1050.06	J/mol×K	1087.18	Joback Calculated Property
Cp,gas	1057.54	J/mol×K	1125.01	Joback Calculated Property
Cp,gas	1063.91	J/mol×K	1162.84	Joback Calculated Property
Cp,gas	1069.24	J/mol×K	1200.66	Joback Calculated Property
Cp,gas	1073.60	J/mol×K	1238.49	Joback Calculated Property

Similar Compounds

Find more compounds similar to p-Hydroxymandelic acid, propionyl, DTFMBz.

Sources

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

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