Chemical Properties of propoxur, TFA

InChI

InChI=1S/C13H14F3NO4/c1-8(2)20-9-6-4-5-7-10(9)21-12(19)17(3)11(18)13(14,15)16/h4-8H,1-3H3

InChI Key

XREPZIXVQDRNMM-UHFFFAOYSA-N

Formula

C13H14F3NO4

SMILES

CC(C)Oc1ccccc1OC(=O)N(C)C(=O)C(F)(F)F

Molecular Weight¹

305.25

• 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°	31.56	kJ/mol	Joback Calculated Property
log10WS	-2.50		Relay (1.0) Calculated Property
logPoct/wat	2.993		Crippen Calculated Property
McVol	200.440	ml/mol	McGowan Calculated Property
Inp	[1546.00; 1558.00]
Inp	1546.00		NIST
Inp	1558.00		NIST
Inp	1546.00		NIST
Tfus	311.72	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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[297.55; 645.32]	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			1.11600e+01
Coefficient B			1.24546e+00
Coefficient C			-7.60060e-04
Coefficient D			1.48760e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	297.55	J/mol×K	273.00	Calculated Property
Cp,gas	363.23	J/mol×K	353.78	Calculated Property
Cp,gas	421.06	J/mol×K	434.56	Calculated Property
Cp,gas	471.50	J/mol×K	515.33	Calculated Property
Cp,gas	515.02	J/mol×K	596.11	Calculated Property
Cp,gas	552.09	J/mol×K	676.89	Calculated Property
Cp,gas	583.19	J/mol×K	757.67	Calculated Property
Cp,gas	608.78	J/mol×K	838.44	Calculated Property
Cp,gas	629.33	J/mol×K	919.22	Calculated Property
Cp,gas	645.32	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to propoxur, TFA.

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.
These property values are available through the Cheméo API. A free account gives you an access key.