Chemical Properties of 2,4,5-TB PFB ester

InChI

InChI=1S/C17H10Cl3F5O3/c18-8-4-10(20)11(5-9(8)19)27-3-1-2-12(26)28-6-7-13(21)15(23)17(25)16(24)14(7)22/h4-5H,1-3,6H2

InChI Key

ABFWDLIGMFYBPC-UHFFFAOYSA-N

Formula

C17H10Cl3F5O3

SMILES

O=C(CCCOc1cc(Cl)c(Cl)cc1Cl)OCc1c(F)c(F)c(F)c(F)c1F

Molecular Weight¹

463.61

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• I_np : Non-polar retention indices.
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	58.30	kJ/mol	Joback Calculated Property
log10WS	-8.36		Relay (1.0) Calculated Property
logPoct/wat	6.245		Crippen Calculated Property
McVol	261.750	ml/mol	McGowan Calculated Property
Inp	[2471.00; 2481.00]
Inp	2480.00		NIST
Inp	2481.00		NIST
Inp	2471.00		NIST
Tfus	363.58	K	Relay (1.0) Calculated Property

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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[692.47; 733.00]	J/mol×K	[871.04; 1078.46]
Cp,gas	692.47	J/mol×K	871.04	Joback Calculated Property
Cp,gas	701.64	J/mol×K	905.61	Joback Calculated Property
Cp,gas	709.85	J/mol×K	940.18	Joback Calculated Property
Cp,gas	717.10	J/mol×K	974.75	Joback Calculated Property
Cp,gas	723.37	J/mol×K	1009.32	Joback Calculated Property
Cp,gas	728.67	J/mol×K	1043.89	Joback Calculated Property
Cp,gas	733.00	J/mol×K	1078.46	Joback Calculated Property

Similar Compounds

Find more compounds similar to 2,4,5-TB PFB ester.

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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