Chemical Properties of Vanillylmandelic acid, acetyl, DTFMBz

InChI

InChI=1S/C22H18F6O7/c1-11(29)34-17-5-4-14(8-18(17)32-3)19(35-12(2)30)20(31)33-10-13-6-15(21(23,24)25)9-16(7-13)22(26,27)28/h4-9,19H,10H2,1-3H3

InChI Key

JDFUMWWLMVVXDN-UHFFFAOYSA-N

Formula

C22H18F6O7

SMILES

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

Molecular Weight¹

508.36

• 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°	-1651.72	kJ/mol	Joback Calculated Property
ΔfH°gas	-2136.29	kJ/mol	Joback Calculated Property
ΔfusH°	48.94	kJ/mol	Joback Calculated Property
ΔvapH°	93.76	kJ/mol	Joback Calculated Property
log10WS	-6.46		Crippen Calculated Property
logPoct/wat	5.006		Crippen Calculated Property
McVol	312.130	ml/mol	McGowan Calculated Property
Pc	1247.73	kPa	Joback Calculated Property
Inp	[2272.00; 2272.00]
Inp	2272.00		NIST
Inp	2272.00		NIST
Tboil	1016.05	K	Joback Calculated Property
Tc	1244.05	K	Joback Calculated Property
Tfus	672.71	K	Joback Calculated Property
Vc	1.222	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[996.15; 1027.44]	J/mol×K	[1016.05; 1244.05]
Cp,gas	996.15	J/mol×K	1016.05	Joback Calculated Property
Cp,gas	1004.78	J/mol×K	1054.05	Joback Calculated Property
Cp,gas	1011.99	J/mol×K	1092.05	Joback Calculated Property
Cp,gas	1017.81	J/mol×K	1130.05	Joback Calculated Property
Cp,gas	1022.30	J/mol×K	1168.05	Joback Calculated Property
Cp,gas	1025.50	J/mol×K	1206.05	Joback Calculated Property
Cp,gas	1027.44	J/mol×K	1244.05	Joback Calculated Property

Similar Compounds

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

Sources

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

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