Chemical Properties of N-Trifluoroacetyl-2,5-dimethoxy-4-trifluoroacetoxypropylthio-«beta»-phenethylamine

InChI

InChI=1S/C17H19F6NO5S/c1-27-11-9-13(30-7-3-6-29-15(26)17(21,22)23)12(28-2)8-10(11)4-5-24-14(25)16(18,19)20/h8-9H,3-7H2,1-2H3,(H,24,25)

InChI Key

MNNNEXZALGRRBS-UHFFFAOYSA-N

Formula

C17H19F6NO5S

SMILES

COc1cc(SCCCOC(=O)C(F)(F)F)c(OC)cc1CCNC(=O)C(F)(F)F

Molecular Weight¹

463.39

• 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°	-1437.73	kJ/mol	Joback Calculated Property
ΔfH°gas	-1912.73	kJ/mol	Joback Calculated Property
ΔfusH°	52.30	kJ/mol	Joback Calculated Property
ΔvapH°	84.18	kJ/mol	Joback Calculated Property
log10WS	-4.92		Crippen Calculated Property
logPoct/wat	3.513		Crippen Calculated Property
McVol	284.330	ml/mol	McGowan Calculated Property
Pc	1380.93	kPa	Joback Calculated Property
Inp	[2105.00; 2105.00]
Inp	2105.00		NIST
Inp	2105.00		NIST
Tboil	913.09	K	Joback Calculated Property
Tc	1119.90	K	Joback Calculated Property
Tfus	607.32	K	Joback Calculated Property
Vc	1.121	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[886.25; 934.29]	J/mol×K	[913.09; 1119.90]
Cp,gas	886.25	J/mol×K	913.09	Joback Calculated Property
Cp,gas	896.95	J/mol×K	947.56	Joback Calculated Property
Cp,gas	906.54	J/mol×K	982.03	Joback Calculated Property
Cp,gas	915.04	J/mol×K	1016.50	Joback Calculated Property
Cp,gas	922.48	J/mol×K	1050.96	Joback Calculated Property
Cp,gas	928.88	J/mol×K	1085.43	Joback Calculated Property
Cp,gas	934.29	J/mol×K	1119.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to N-Trifluoroacetyl-2,5-dimethoxy-4-trifluoroacetoxypropylthio-«beta»-phenethylamine.

Sources

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

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