Chemical Properties of N-Nitrosodimethylamine, HFBA-derivative

InChI

InChI=1S/C12H8F14N4O3/c13-7(14,9(17,18)11(21,22)23)5(31)30(29-3-1-28(27-33)2-4-29)6(32)8(15,16)10(19,20)12(24,25)26/h1-4H2

InChI Key

CQGSIHUFUNTCMI-UHFFFAOYSA-N

Formula

C12H8F14N4O3

SMILES

O=NN1CCN(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)CC1

Molecular Weight¹

522.19

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation 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	0.8151		Relay (1.0) Calculated Property
ΔfG°	-2516.96	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-3081.84	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	85.16	kJ/mol	Relay (1.0) Calculated Property
IE	9.67	eV	Relay (1.0) Calculated Property
log10WS	-6.01		Relay (1.0) Calculated Property
logPoct/wat	3.221		Crippen Calculated Property
McVol	238.490	ml/mol	McGowan Calculated Property
Pc	1183.32	kPa	Relay (1.0-beta) Calculated Property
Inp	[1335.00; 1335.00]
Inp	1335.00		NIST
Inp	1335.00		NIST
Tboil	539.51	K	Relay (1.0) Calculated Property
Tc	703.75	K	Relay (1.0) Calculated Property
Tfus	348.96	K	Relay (1.0) Calculated Property
Vc	0.949	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

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

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
• McGowan Method
• NIST Webbook

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