Chemical Properties of Heptyl 2,4,5-trichlorophenyl ether (CAS 116401-40-2)

InChI

InChI=1S/C13H17Cl3O/c1-2-3-4-5-6-7-17-13-9-11(15)10(14)8-12(13)16/h8-9H,2-7H2,1H3

InChI Key

PUMPSSGWHRRHJN-UHFFFAOYSA-N

Formula

C13H17Cl3O

SMILES

CCCCCCCOc1cc(Cl)c(Cl)cc1Cl

Molecular Weight¹

295.63

CAS

116401-40-2

• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate 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 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	[287.27; 605.68]	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			6.42360e+01
Coefficient B			9.38620e-01
Coefficient C			-4.63680e-04
Coefficient D			6.65000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	287.27	J/mol×K	273.00	Calculated Property
Cp,gas	341.21	J/mol×K	353.78	Calculated Property
Cp,gas	390.01	J/mol×K	434.56	Calculated Property
Cp,gas	433.90	J/mol×K	515.33	Calculated Property
Cp,gas	473.08	J/mol×K	596.11	Calculated Property
Cp,gas	507.75	J/mol×K	676.89	Calculated Property
Cp,gas	538.14	J/mol×K	757.67	Calculated Property
Cp,gas	564.45	J/mol×K	838.44	Calculated Property
Cp,gas	586.89	J/mol×K	919.22	Calculated Property
Cp,gas	605.68	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008792; 0.0001677]	Pa×s	[412.24; 618.20]	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			-1.20099e+01
Coefficient B			2.05021e+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.			412.24
Temperature range, max.			618.20
η	0.0008792	Pa×s	412.24	Calculated Property
η	0.0006768	Pa×s	435.12	Calculated Property
η	0.0005349	Pa×s	458.01	Calculated Property
η	0.0004322	Pa×s	480.89	Calculated Property
η	0.0003561	Pa×s	503.78	Calculated Property
η	0.0002984	Pa×s	526.66	Calculated Property
η	0.0002538	Pa×s	549.55	Calculated Property
η	0.0002186	Pa×s	572.43	Calculated Property
η	0.0001905	Pa×s	595.32	Calculated Property
η	0.0001677	Pa×s	618.20	Calculated Property

Similar Compounds

Find more compounds similar to Heptyl 2,4,5-trichlorophenyl ether.

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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