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_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization 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).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfG°	-443.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-698.53	kJ/mol	Joback Calculated Property
ΔfusH°	40.78	kJ/mol	Joback Calculated Property
ΔvapH°	83.02	kJ/mol	Joback Calculated Property
log10WS	-4.31		Crippen Calculated Property
logPoct/wat	2.378		Crippen Calculated Property
McVol	171.970	ml/mol	McGowan Calculated Property
Pc	3022.28	kPa	Joback Calculated Property
Inp	[1921.00; 1921.00]
Inp	1921.00		NIST
Inp	1921.00		NIST
Tboil	854.67	K	Joback Calculated Property
Tc	1108.81	K	Joback Calculated Property
Tfus	635.55	K	Joback Calculated Property
Vc	0.694	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[461.90; 493.04]	J/mol×K	[854.67; 1108.81]
Cp,gas	461.90	J/mol×K	854.67	Joback Calculated Property
Cp,gas	469.03	J/mol×K	897.03	Joback Calculated Property
Cp,gas	475.30	J/mol×K	939.38	Joback Calculated Property
Cp,gas	480.77	J/mol×K	981.74	Joback Calculated Property
Cp,gas	485.51	J/mol×K	1024.10	Joback Calculated Property
Cp,gas	489.58	J/mol×K	1066.46	Joback Calculated Property
Cp,gas	493.04	J/mol×K	1108.81	Joback Calculated Property

Similar Compounds

Find more compounds similar to 3,5-Dinitrobenzyl alcohol, chlorodifluoroacetate.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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