Chemical Properties of DOPA, HFIP-PFP

InChI

InChI=1S/C21H8F21NO7/c22-14(23,19(34,35)36)11(45)43-6(9(44)50-10(17(28,29)30)18(31,32)33)3-5-1-2-7(48-12(46)15(24,25)20(37,38)39)8(4-5)49-13(47)16(26,27)21(40,41)42/h1-2,4,6,10H,3H2,(H,43,45)

InChI Key

IBBQYKLYEGERBB-UHFFFAOYSA-N

Formula

C21H8F21NO7

SMILES

O=C(OC(C(F)(F)F)C(F)(F)F)C(Cc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1)NC(=O)C(F)(F)C(F)(F)F

Molecular Weight¹

785.26

• 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	1.0853		Relay (1.0) Calculated Property
ΔfG°	-4595.37	kJ/mol	Joback Calculated Property
ΔfH°gas	-5489.20	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.79	kJ/mol	Joback Calculated Property
ΔvapH°	114.03	kJ/mol	Relay (1.0) Calculated Property
IE	10.21	eV	Relay (1.0) Calculated Property
log10WS	-9.74		Relay (1.0) Calculated Property
logPoct/wat	6.154		Crippen Calculated Property
McVol	354.030	ml/mol	McGowan Calculated Property
Pc	818.20	kPa	Joback Calculated Property
Inp	[1386.00; 1386.00]
Inp	1386.00		NIST
Inp	1386.00		NIST
Tboil	584.84	K	Relay (1.0) Calculated Property
Tc	764.14	K	Relay (1.0) Calculated Property
Tfus	399.51	K	Relay (1.0) Calculated Property
Vc	1.343	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1189.56; 1246.36]	J/mol×K	[1007.38; 1270.84]
Cp,gas	1189.56	J/mol×K	1007.38	Joback Calculated Property
Cp,gas	1199.00	J/mol×K	1051.29	Joback Calculated Property
Cp,gas	1207.97	J/mol×K	1095.20	Joback Calculated Property
Cp,gas	1216.82	J/mol×K	1139.11	Joback Calculated Property
Cp,gas	1225.93	J/mol×K	1183.02	Joback Calculated Property
Cp,gas	1235.65	J/mol×K	1226.93	Joback Calculated Property
Cp,gas	1246.36	J/mol×K	1270.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to DOPA, HFIP-PFP.

Sources

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

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