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

• ω : Acentric Factor.
• 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).
• IE : Ionization energy (eV).
• 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
ω	0.6138		Relay (1.0) Calculated Property
ΔfG°	-490.96	kJ/mol	Joback Calculated Property
ΔfH°gas	-694.23	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	33.62	kJ/mol	Joback Calculated Property
ΔvapH°	83.06	kJ/mol	Relay (1.0) Calculated Property
IE	10.09	eV	Relay (1.0) Calculated Property
log10WS	-4.48		Relay (1.0) Calculated Property
logPoct/wat	3.123		Crippen Calculated Property
McVol	166.790	ml/mol	McGowan Calculated Property
Pc	2865.80	kPa	Joback Calculated Property
Inp	[1672.00; 1672.00]
Inp	1672.00		NIST
Inp	1672.00		NIST
Tboil	554.54	K	Relay (1.0) Calculated Property
Tc	793.55	K	Relay (1.0) Calculated Property
Tfus	300.27	K	Relay (1.0) Calculated Property
Vc	0.580	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[404.13; 442.78]	J/mol×K	[740.26; 979.89]
Cp,gas	404.13	J/mol×K	740.26	Joback Calculated Property
Cp,gas	412.45	J/mol×K	780.20	Joback Calculated Property
Cp,gas	419.95	J/mol×K	820.14	Joback Calculated Property
Cp,gas	426.69	J/mol×K	860.08	Joback Calculated Property
Cp,gas	432.70	J/mol×K	900.01	Joback Calculated Property
Cp,gas	438.05	J/mol×K	939.95	Joback Calculated Property
Cp,gas	442.78	J/mol×K	979.89	Joback Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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