Chemical Properties of Sambunigrin, TFA

InChI

InChI=1S/C22H13F12NO10/c23-19(24,25)15(36)40-7-10-11(43-16(37)20(26,27)28)12(44-17(38)21(29,30)31)13(45-18(39)22(32,33)34)14(42-10)41-9(6-35)8-4-2-1-3-5-8/h1-5,9-14H,7H2/t9-,10-,11-,12+,13-,14-/m0/s1

InChI Key

QACJROAZWAFVTJ-GAURVVSWSA-N

Formula

C22H13F12NO10

SMILES

N#CC(OC1OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C1OC(=O)C(F)(F)F)c1ccccc1

Molecular Weight¹

679.32

• 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	0.9248		Relay (1.0) Calculated Property
ΔfG°	-3082.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-3848.96	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	68.50	kJ/mol	Joback Calculated Property
ΔvapH°	132.14	kJ/mol	Relay (1.0) Calculated Property
IE	10.54	eV	Relay (1.0) Calculated Property
log10WS	-6.35		Relay (1.0) Calculated Property
logPoct/wat	3.521		Crippen Calculated Property
McVol	350.340	ml/mol	McGowan Calculated Property
Pc	947.33	kPa	Joback Calculated Property
Inp	[1883.00; 1890.00]
Inp	1883.00		NIST
Inp	1890.00		NIST
Tboil	622.65	K	Relay (1.0) Calculated Property
Tc	835.60	K	Relay (1.0) Calculated Property
Tfus	398.32	K	Relay (1.0) Calculated Property
Vc	1.296	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1172.95; 1205.90]	J/mol×K	[1164.80; 1453.63]
Cp,gas	1205.52	J/mol×K	1164.80	Joback Calculated Property
Cp,gas	1205.90	J/mol×K	1212.94	Joback Calculated Property
Cp,gas	1203.79	J/mol×K	1261.08	Joback Calculated Property
Cp,gas	1199.30	J/mol×K	1309.21	Joback Calculated Property
Cp,gas	1192.57	J/mol×K	1357.35	Joback Calculated Property
Cp,gas	1183.74	J/mol×K	1405.49	Joback Calculated Property
Cp,gas	1172.95	J/mol×K	1453.63	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sambunigrin, TFA.

Sources

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

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