Chemical Properties of 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl-desamino-COOH), isomer 2, methyl-acetylated

InChI

InChI=1S/C14H18O5/c1-5-10-6-12(17-3)11(8-14(16)18-4)7-13(10)19-9(2)15/h6-7H,5,8H2,1-4H3

InChI Key

FMODDNYHBSKUKR-UHFFFAOYSA-N

Formula

C14H18O5

SMILES

CCc1cc(OC)c(CC(=O)OC)cc1OC(C)=O

Molecular Weight¹

266.29

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• I_np : Non-polar retention indices.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	34.82	kJ/mol	Joback Calculated Property
logPoct/wat	1.898		Crippen Calculated Property
McVol	205.110	ml/mol	McGowan Calculated Property
Inp	[2000.00; 2000.00]
Inp	2000.00		NIST
Inp	2000.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[300.95; 648.67]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			7.54720e+01
Coefficient B			9.03680e-01
Coefficient C			-2.67680e-04
Coefficient D			-6.28000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	300.95	J/mol×K	273.00	Calculated Property
Cp,gas	358.89	J/mol×K	353.78	Calculated Property
Cp,gas	412.47	J/mol×K	434.56	Calculated Property
Cp,gas	461.49	J/mol×K	515.33	Calculated Property
Cp,gas	505.74	J/mol×K	596.11	Calculated Property
Cp,gas	545.04	J/mol×K	676.89	Calculated Property
Cp,gas	579.18	J/mol×K	757.67	Calculated Property
Cp,gas	607.97	J/mol×K	838.44	Calculated Property
Cp,gas	631.20	J/mol×K	919.22	Calculated Property
Cp,gas	648.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0007422; 0.0001062]	Pa×s	[418.41; 631.70]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.29654e+01
Coefficient B			2.40985e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			418.41
Temperature range, max.			631.70
η	0.0007422	Pa×s	418.41	Calculated Property
η	0.0005451	Pa×s	442.11	Calculated Property
η	0.0004131	Pa×s	465.81	Calculated Property
η	0.0003215	Pa×s	489.51	Calculated Property
η	0.0002562	Pa×s	513.21	Calculated Property
η	0.0002082	Pa×s	536.91	Calculated Property
η	0.0001722	Pa×s	560.61	Calculated Property
η	0.0001447	Pa×s	584.31	Calculated Property
η	0.0001232	Pa×s	608.00	Calculated Property
η	0.0001062	Pa×s	631.70	Calculated Property

Similar Compounds

Find more compounds similar to 4-ethyl-2,5-dimethoxy-«beta»-phenethylamine-M, (O-desmethyl-desamino-COOH), isomer 2, methyl-acetylated.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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