Chemical Properties of Acifluorfen, isobutyl ester

InChI

InChI=1S/C18H15ClF3NO5/c1-10(2)9-27-17(24)13-8-12(4-5-15(13)23(25)26)28-16-6-3-11(7-14(16)19)18(20,21)22/h3-8,10H,9H2,1-2H3

InChI Key

IHGLAZUWEBNZJM-UHFFFAOYSA-N

Formula

C18H15ClF3NO5

SMILES

CC(C)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]

Molecular Weight¹

417.76

• 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_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	48.32	kJ/mol	Joback Calculated Property
log10WS	-7.01		Relay (1.0) Calculated Property
logPoct/wat	5.872		Crippen Calculated Property
McVol	265.240	ml/mol	McGowan Calculated Property
Inp	[2710.00; 2710.00]
Inp	2710.00		NIST
Inp	2710.00		NIST
Tboil	659.78	K	Relay (1.0) Calculated Property
Tfus	359.45	K	Relay (1.0) Calculated Property

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	[378.16; 803.08]	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			3.73210e+01
Coefficient B			1.47330e+00
Coefficient C			-8.67040e-04
Coefficient D			1.59500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	378.16	J/mol×K	273.00	Calculated Property
Cp,gas	457.09	J/mol×K	353.78	Calculated Property
Cp,gas	526.91	J/mol×K	434.56	Calculated Property
Cp,gas	588.13	J/mol×K	515.33	Calculated Property
Cp,gas	641.26	J/mol×K	596.11	Calculated Property
Cp,gas	686.79	J/mol×K	676.89	Calculated Property
Cp,gas	725.23	J/mol×K	757.67	Calculated Property
Cp,gas	757.09	J/mol×K	838.44	Calculated Property
Cp,gas	782.87	J/mol×K	919.22	Calculated Property
Cp,gas	803.08	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Acifluorfen, isobutyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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