Chemical Properties of (R)-p-Hydroxyphenyllactic acid, (S)-(+)-3-methyl-2-butyl ester, O-TFA

InChI

InChI=1S/C18H18F6O6/c1-9(2)10(3)28-14(25)13(30-16(27)18(22,23)24)8-11-4-6-12(7-5-11)29-15(26)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3/t10-,13+/m1/s1

InChI Key

AGEHXNBDEXTKSW-MFKMUULPSA-N

Formula

C18H18F6O6

SMILES

CC(C)C(C)OC(=O)C(Cc1ccc(OC(=O)C(F)(F)F)cc1)OC(=O)C(F)(F)F

Molecular Weight¹

444.32

• 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°	-1668.80	kJ/mol	Joback Calculated Property
ΔfH°gas	-2134.19	kJ/mol	Joback Calculated Property
ΔfusH°	37.47	kJ/mol	Joback Calculated Property
ΔvapH°	77.41	kJ/mol	Joback Calculated Property
log10WS	-4.97		Crippen Calculated Property
logPoct/wat	3.759		Crippen Calculated Property
McVol	273.660	ml/mol	McGowan Calculated Property
Pc	1371.74	kPa	Joback Calculated Property
Inp	[1696.00; 1696.00]
Inp	1696.00		NIST
Inp	1696.00		NIST
Tboil	859.61	K	Joback Calculated Property
Tc	1058.10	K	Joback Calculated Property
Tfus	511.42	K	Joback Calculated Property
Vc	1.075	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[853.23; 908.60]	J/mol×K	[859.61; 1058.10]
Cp,gas	853.23	J/mol×K	859.61	Joback Calculated Property
Cp,gas	864.94	J/mol×K	892.69	Joback Calculated Property
Cp,gas	875.60	J/mol×K	925.77	Joback Calculated Property
Cp,gas	885.26	J/mol×K	958.85	Joback Calculated Property
Cp,gas	893.95	J/mol×K	991.94	Joback Calculated Property
Cp,gas	901.72	J/mol×K	1025.02	Joback Calculated Property
Cp,gas	908.60	J/mol×K	1058.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to (R)-p-Hydroxyphenyllactic acid, (S)-(+)-3-methyl-2-butyl ester, O-TFA.

Sources

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

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