Chemical Properties of N-Nitrosodiethylamine, HFBA-derivative

InChI

InChI=1S/C12H6F14N2O2/c1-3-27(4-2)28(5(29)7(13,14)9(17,18)11(21,22)23)6(30)8(15,16)10(19,20)12(24,25)26/h3-4H,1-2H2

InChI Key

PFBZCIAYISYXMP-UHFFFAOYSA-N

Formula

C12H6F14N2O2

SMILES

C=CN(C=C)N(C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F

Molecular Weight¹

476.17

• 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°	-2520.74	kJ/mol	Joback Calculated Property
ΔfH°gas	-2928.29	kJ/mol	Joback Calculated Property
ΔfusH°	32.15	kJ/mol	Joback Calculated Property
ΔvapH°	39.33	kJ/mol	Joback Calculated Property
log10WS	-5.80		Crippen Calculated Property
logPoct/wat	4.511		Crippen Calculated Property
McVol	219.220	ml/mol	McGowan Calculated Property
Pc	1392.29	kPa	Joback Calculated Property
Inp	[1100.00; 1100.00]
Inp	1100.00		NIST
Inp	1100.00		NIST
Tboil	570.34	K	Joback Calculated Property
Tc	712.71	K	Joback Calculated Property
Tfus	409.06	K	Joback Calculated Property
Vc	0.903	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[626.80; 683.80]	J/mol×K	[570.34; 712.71]
Cp,gas	626.80	J/mol×K	570.34	Joback Calculated Property
Cp,gas	638.41	J/mol×K	594.07	Joback Calculated Property
Cp,gas	649.09	J/mol×K	617.80	Joback Calculated Property
Cp,gas	658.91	J/mol×K	641.52	Joback Calculated Property
Cp,gas	667.93	J/mol×K	665.25	Joback Calculated Property
Cp,gas	676.20	J/mol×K	688.98	Joback Calculated Property
Cp,gas	683.80	J/mol×K	712.71	Joback Calculated Property

Similar Compounds

Find more compounds similar to N-Nitrosodiethylamine, HFBA-derivative.

Sources

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

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