Chemical Properties of 2,5-Dimethoxy-4-methyl-«beta»-phenethylamine-M (O-desmethyl), bisTFA, I

InChI

InChI=1S/C14H13F6NO4/c1-7-5-10(25-12(23)14(18,19)20)8(6-9(7)24-2)3-4-21-11(22)13(15,16)17/h5-6H,3-4H2,1-2H3,(H,21,22)

InChI Key

PSRIUCKTBFMYIM-UHFFFAOYSA-N

Formula

C14H13F6NO4

SMILES

COc1cc(CCNC(=O)C(F)(F)F)c(OC(=O)C(F)(F)F)cc1C

Molecular Weight¹

373.25

• 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°	-1391.11	kJ/mol	Joback Calculated Property
ΔfH°gas	-1760.46	kJ/mol	Joback Calculated Property
ΔfusH°	39.21	kJ/mol	Joback Calculated Property
ΔvapH°	68.27	kJ/mol	Joback Calculated Property
log10WS	-4.31		Crippen Calculated Property
logPoct/wat	2.692		Crippen Calculated Property
McVol	219.840	ml/mol	McGowan Calculated Property
Pc	1731.78	kPa	Joback Calculated Property
Inp	[1780.00; 1780.00]
Inp	1780.00		NIST
Inp	1780.00		NIST
Tboil	753.25	K	Joback Calculated Property
Tc	939.82	K	Joback Calculated Property
Tfus	516.88	K	Joback Calculated Property
Vc	0.880	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[642.68; 698.46]	J/mol×K	[753.25; 939.82]
Cp,gas	642.68	J/mol×K	753.25	Joback Calculated Property
Cp,gas	653.85	J/mol×K	784.35	Joback Calculated Property
Cp,gas	664.23	J/mol×K	815.44	Joback Calculated Property
Cp,gas	673.85	J/mol×K	846.54	Joback Calculated Property
Cp,gas	682.74	J/mol×K	877.63	Joback Calculated Property
Cp,gas	690.93	J/mol×K	908.73	Joback Calculated Property
Cp,gas	698.46	J/mol×K	939.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Dimethoxy-4-methyl-«beta»-phenethylamine-M (O-desmethyl), bisTFA, I.

Sources

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

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