Chemical Properties of 1,6-Difluoro DBD

InChI

InChI=1S/C12H6F2O2/c13-7-3-1-5-9-11(7)16-10-6-2-4-8(14)12(10)15-9/h1-6H

InChI Key

SUZZELGAHSENSY-UHFFFAOYSA-N

Formula

C12H6F2O2

SMILES

Fc1cccc2c1Oc1cccc(F)c1O2

Molecular Weight¹

220.17

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-397.30	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	34.64	kJ/mol	Joback Calculated Property
ΔvapH°	77.09	kJ/mol	Relay (1.0) Calculated Property
IE	8.10	eV	Relay (1.0) Calculated Property
logPoct/wat	3.863		Crippen Calculated Property
McVol	136.840	ml/mol	McGowan Calculated Property
Inp	[1529.00; 1529.00]
Inp	1529.00		NIST
Inp	1529.00		NIST
Tboil	530.00	K	Relay (1.0) Calculated Property
Tc	833.30	K	Relay (1.0) Calculated Property
Tfus	405.98	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, 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	[186.04; 413.69]	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			-2.28700e+01
Coefficient B			9.52600e-01
Coefficient C			-7.50240e-04
Coefficient D			2.34200e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	186.04	J/mol×K	273.00	Calculated Property
Cp,gas	230.61	J/mol×K	353.78	Calculated Property
Cp,gas	268.63	J/mol×K	434.56	Calculated Property
Cp,gas	300.85	J/mol×K	515.33	Calculated Property
Cp,gas	328.00	J/mol×K	596.11	Calculated Property
Cp,gas	350.82	J/mol×K	676.89	Calculated Property
Cp,gas	370.07	J/mol×K	757.67	Calculated Property
Cp,gas	386.46	J/mol×K	838.44	Calculated Property
Cp,gas	400.76	J/mol×K	919.22	Calculated Property
Cp,gas	413.69	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 1,6-Difluoro DBD.

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.
These property values are available through the Cheméo API. A free account gives you an access key.