Chemical Properties of 5-Chloro-2-nitrobenzyl alcohol, chlorodifluoroacetate

InChI

InChI=1S/C9H5Cl2F2NO4/c10-6-1-2-7(14(16)17)5(3-6)4-18-8(15)9(11,12)13/h1-3H,4H2

InChI Key

LESCSKZMPASYHW-UHFFFAOYSA-N

Formula

C9H5Cl2F2NO4

SMILES

O=C(OCc1cc(Cl)ccc1[N+](=O)[O-])C(F)(F)Cl

Molecular Weight¹

300.04

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• 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°	35.20	kJ/mol	Joback Calculated Property
logPoct/wat	3.123		Crippen Calculated Property
McVol	166.790	ml/mol	McGowan Calculated Property
Inp	[1672.00; 1672.00]
Inp	1672.00		NIST
Inp	1672.00		NIST
Tboil	554.54	K	Relay (1.0) Calculated Property
Tfus	299.17	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, Log10 of Water solubility in mol/l 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	[229.51; 445.53]	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			3.37910e+01
Coefficient B			8.68460e-01
Coefficient C			-5.92120e-04
Coefficient D			1.35400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	229.51	J/mol×K	273.00	Calculated Property
Cp,gas	272.92	J/mol×K	353.78	Calculated Property
Cp,gas	310.48	J/mol×K	434.56	Calculated Property
Cp,gas	342.62	J/mol×K	515.33	Calculated Property
Cp,gas	369.76	J/mol×K	596.11	Calculated Property
Cp,gas	392.34	J/mol×K	676.89	Calculated Property
Cp,gas	410.77	J/mol×K	757.67	Calculated Property
Cp,gas	425.50	J/mol×K	838.44	Calculated Property
Cp,gas	436.94	J/mol×K	919.22	Calculated Property
Cp,gas	445.53	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 5-Chloro-2-nitrobenzyl alcohol, chlorodifluoroacetate.

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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