Chemical Properties of Amigdalin, TFA

InChI

InChI=1S/C34H20F21NO18/c35-28(36,37)21(57)65-8-12-14(70-23(59)30(41,42)43)15(71-24(60)31(44,45)46)17(73-26(62)33(50,51)52)19(67-12)64-7-11-13(69-22(58)29(38,39)40)16(72-25(61)32(47,48)49)18(74-27(63)34(53,54)55)20(68-11)66-10(6-56)9-4-2-1-3-5-9/h1-5,10-20H,7-8H2/t10-,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m0/s1

InChI Key

ZHGNHOOVYPHPNJ-NEHBFDAQSA-N

Formula

C34H20F21NO18

SMILES

N#CC(OC1OC(COC2OC(COC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C2OC(=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

1129.48

• 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	1.3710		Relay (... Calculated Property
ΔfG°	-5625.04	kJ/mol	Joback Calculated Property
ΔfH°gas	-6944.90	kJ/mol	Relay (... Calculated Property
ΔfusH°	118.70	kJ/mol	Joback Calculated Property
ΔvapH°	181.59	kJ/mol	Relay (... Calculated Property
IE	11.10	eV	Relay (... Calculated Property
log10WS	-9.78		Relay (... Calculated Property
logPoct/wat	4.684		Crippen Calculated Property
McVol	558.550	ml/mol	McGowan Calculated Property
Pc	480.07	kPa	Joback Calculated Property
Inp	[2328.00; 2330.00]
Inp	2328.00		NIST
Inp	2330.00		NIST
Tboil	751.95	K	Relay (... Calculated Property
Tc	942.11	K	Relay (... Calculated Property
Tfus	433.43	K	Relay (... Calculated Property
Vc	2.086	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[-127.49; 1707.93]	J/mol×K	[1702.21; 3088.36]
Cp,gas	1707.93	J/mol×K	1702.21	Joback Calculated Property
Cp,gas	1465.56	J/mol×K	1933.24	Joback Calculated Property
Cp,gas	1172.84	J/mol×K	2164.26	Joback Calculated Property
Cp,gas	848.48	J/mol×K	2395.29	Joback Calculated Property
Cp,gas	511.17	J/mol×K	2626.31	Joback Calculated Property
Cp,gas	179.62	J/mol×K	2857.34	Joback Calculated Property
Cp,gas	-127.49	J/mol×K	3088.36	Joback Calculated Property

Similar Compounds

Find more compounds similar to Amigdalin, TFA.

Sources

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

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