Chemical Properties of MEXILETINE, M(DESAMINO-DI-HO) ISOMER 2, AC

InChI

InChI=1S/C15H20O5/c1-9-6-14(20-13(5)17)7-10(2)15(9)18-8-11(3)19-12(4)16/h6-7,11H,8H2,1-5H3

InChI Key

CSZXIHIQDZFRQA-UHFFFAOYSA-N

Formula

C15H20O5

SMILES

CC(=O)Oc1cc(C)c(OCC(C)OC(C)=O)c(C)c1

Molecular Weight¹

280.32

• 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	33.88	kJ/mol	Joback Calculated Property
logPoct/wat	2.559		Crippen Calculated Property
McVol	219.200	ml/mol	McGowan Calculated Property
Pc	1778.84	kPa	Joback Calculated Property
Inp	[1930.00; 1930.00]
Inp	1930.00		NIST
Inp	1930.00		NIST
Tboil	586.76	K	Relay (1.0) Calculated Property
Tc	794.23	K	Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, 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	[321.85; 700.80]	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			7.28810e+01
Coefficient B			1.00460e+00
Coefficient C			-3.25280e-04
Coefficient D			-5.14000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	321.85	J/mol×K	273.00	Calculated Property
Cp,gas	385.30	J/mol×K	353.78	Calculated Property
Cp,gas	443.79	J/mol×K	434.56	Calculated Property
Cp,gas	497.17	J/mol×K	515.33	Calculated Property
Cp,gas	545.26	J/mol×K	596.11	Calculated Property
Cp,gas	587.91	J/mol×K	676.89	Calculated Property
Cp,gas	624.95	J/mol×K	757.67	Calculated Property
Cp,gas	656.22	J/mol×K	838.44	Calculated Property
Cp,gas	681.56	J/mol×K	919.22	Calculated Property
Cp,gas	700.80	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008108; 0.0000891]	Pa×s	[414.68; 648.15]	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			-1.32471e+01
Coefficient B			2.54183e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			414.68
Temperature range, max.			648.15
η	0.0008108	Pa×s	414.68	Calculated Property
η	0.0005652	Pa×s	440.62	Calculated Property
η	0.0004101	Pa×s	466.56	Calculated Property
η	0.0003078	Pa×s	492.50	Calculated Property
η	0.0002378	Pa×s	518.44	Calculated Property
η	0.0001882	Pa×s	544.38	Calculated Property
η	0.0001522	Pa×s	570.32	Calculated Property
η	0.0001254	Pa×s	596.27	Calculated Property
η	0.0001050	Pa×s	622.21	Calculated Property
η	0.0000891	Pa×s	648.15	Calculated Property

Similar Compounds

Find more compounds similar to MEXILETINE, M(DESAMINO-DI-HO) ISOMER 2, AC.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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