Chemical Properties of Amigdalin

InChI

InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2

InChI Key

XUCIJNAGGSZNQT-UHFFFAOYSA-N

Formula

C20H27NO11

SMILES

N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1

Molecular Weight¹

457.43

Other Names

• amygdalin

• 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).
• 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	1.2815		Relay (1.0) Calculated Property
ΔfG°	-992.09	kJ/mol	Joback Calculated Property
ΔfH°gas	-1548.55	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	78.77	kJ/mol	Joback Calculated Property
ΔvapH°	206.13	kJ/mol	Relay (1.0) Calculated Property
IE	9.32	eV	Relay (1.0) Calculated Property
log10WS	[-0.77; -0.77]
log10WS	-0.77		Aq. Solubility Prediction
log10WS	-0.77		Estimated Solubility
logPoct/wat	-3.108		Crippen Calculated Property
McVol	313.130	ml/mol	McGowan Calculated Property
Pc	2298.11	kPa	Joback Calculated Property
Tboil	810.00	K	Relay (1.0) Calculated Property
Tc	1219.72	K	Relay (1.0) Calculated Property
Tfus	497.65	K	Aq. Solubility Prediction
Vc	1.181	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[268.61; 1093.35]	J/mol×K	[1531.06; 2253.10]
Cp,gas	1093.35	J/mol×K	1531.06	Joback Calculated Property
Cp,gas	1017.75	J/mol×K	1651.40	Joback Calculated Property
Cp,gas	917.68	J/mol×K	1771.74	Joback Calculated Property
Cp,gas	792.93	J/mol×K	1892.08	Joback Calculated Property
Cp,gas	643.31	J/mol×K	2012.42	Joback Calculated Property
Cp,gas	468.60	J/mol×K	2132.76	Joback Calculated Property
Cp,gas	268.61	J/mol×K	2253.10	Joback Calculated Property

Similar Compounds

Find more compounds similar to Amigdalin.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Joback Method
• Aqueous Solubility Prediction Method
• Estimated Solubility Method
• McGowan Method

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