Chemical Properties of 3-(2,4,5-Trichlorophenoxy)-1,2-propanediol-bis-2,2,3-trichloropropionate (CAS 100961-23-7)

InChI

InChI=1S/C15H11Cl9O5/c16-5-14(21,22)12(25)28-4-7(29-13(26)15(23,24)6-17)3-27-11-2-9(19)8(18)1-10(11)20/h1-2,7H,3-6H2

InChI Key

QWIBKUQOFSIULI-UHFFFAOYSA-N

Formula

C15H11Cl9O5

SMILES

O=C(OCC(COc1cc(Cl)c(Cl)cc1Cl)OC(=O)C(Cl)(Cl)CCl)C(Cl)(Cl)CCl

Molecular Weight¹

590.32

CAS

100961-23-7

• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, 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	[439.57; 778.17]	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			1.39954e+02
Coefficient B			1.31730e+00
Coefficient C			-8.52480e-04
Coefficient D			1.73400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	439.57	J/mol×K	273.00	Calculated Property
Cp,gas	506.97	J/mol×K	353.78	Calculated Property
Cp,gas	565.64	J/mol×K	434.56	Calculated Property
Cp,gas	616.14	J/mol×K	515.33	Calculated Property
Cp,gas	659.01	J/mol×K	596.11	Calculated Property
Cp,gas	694.81	J/mol×K	676.89	Calculated Property
Cp,gas	724.07	J/mol×K	757.67	Calculated Property
Cp,gas	747.36	J/mol×K	838.44	Calculated Property
Cp,gas	765.21	J/mol×K	919.22	Calculated Property
Cp,gas	778.17	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000685; 0.0000135]	Pa×s	[688.80; 912.93]	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			-1.62163e+01
Coefficient B			4.56479e+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.			688.80
Temperature range, max.			912.93
η	0.0000685	Pa×s	688.80	Calculated Property
η	0.0000543	Pa×s	713.70	Calculated Property
η	0.0000438	Pa×s	738.61	Calculated Property
η	0.0000358	Pa×s	763.51	Calculated Property
η	0.0000296	Pa×s	788.41	Calculated Property
η	0.0000248	Pa×s	813.32	Calculated Property
η	0.0000210	Pa×s	838.22	Calculated Property
η	0.0000180	Pa×s	863.12	Calculated Property
η	0.0000155	Pa×s	888.03	Calculated Property
η	0.0000135	Pa×s	912.93	Calculated Property

Similar Compounds

Find more compounds similar to 3-(2,4,5-Trichlorophenoxy)-1,2-propanediol-bis-2,2,3-trichloropropionate.

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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