Chemical Properties of 3,5-Dinitrobenzyl alcohol, chlorodifluoroacetate

InChI

InChI=1S/C9H5ClF2N2O6/c10-9(11,12)8(15)20-4-5-1-6(13(16)17)3-7(2-5)14(18)19/h1-3H,4H2

InChI Key

CUCJMXIHFQZJMF-UHFFFAOYSA-N

Formula

C9H5ClF2N2O6

SMILES

O=C(OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)Cl

Molecular Weight¹

310.60

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

Physical Properties

Property	Value	Unit	Source
ΔfusH°	42.36	kJ/mol	Joback Calculated Property
logPoct/wat	2.378		Crippen Calculated Property
McVol	171.970	ml/mol	McGowan Calculated Property
Inp	[1921.00; 1921.00]
Inp	1921.00		NIST
Inp	1921.00		NIST
Tfus	324.33	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, 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	[243.27; 483.49]	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			2.63910e+01
Coefficient B			9.61020e-01
Coefficient C			-6.50120e-04
Coefficient D			1.46200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	243.27	J/mol×K	273.00	Calculated Property
Cp,gas	291.48	J/mol×K	353.78	Calculated Property
Cp,gas	333.24	J/mol×K	434.56	Calculated Property
Cp,gas	368.99	J/mol×K	515.33	Calculated Property
Cp,gas	399.22	J/mol×K	596.11	Calculated Property
Cp,gas	424.37	J/mol×K	676.89	Calculated Property
Cp,gas	444.91	J/mol×K	757.67	Calculated Property
Cp,gas	461.30	J/mol×K	838.44	Calculated Property
Cp,gas	474.01	J/mol×K	919.22	Calculated Property
Cp,gas	483.49	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3,5-Dinitrobenzyl 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.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
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