Chemical Properties of Mandelonitrile, rhamnoglucoside (isomer # 1), TFA

InChI

InChI=1S/C33H18F21NO18/c34-27(35,36)20(56)66-11-10(65-18(64-9(6-55)8-4-2-1-3-5-8)15(70-24(60)31(46,47)48)12(11)67-21(57)28(37,38)39)7-63-17-14(69-23(59)30(43,44)45)13(68-22(58)29(40,41)42)16(71-25(61)32(49,50)51)19(72-17)73-26(62)33(52,53)54/h1-5,9-19H,7H2/t9?,10?,11-,12?,13?,14?,15?,16-,17-,18-,19?/m0/s1

InChI Key

JFWICXYVYOLOOE-FYASSNCYSA-N

Formula

C33H18F21NO18

SMILES

N#CC(OC1OC(COC2OC(OC(=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

1115.46

• 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).
• 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
ΔfG°	-5633.46	kJ/mol	Joback Calculated Property
ΔfH°gas	-6804.00	kJ/mol	Joback Calculated Property
ΔfusH°	116.11	kJ/mol	Joback Calculated Property
ΔvapH°	151.51	kJ/mol	Joback Calculated Property
log10WS	-8.48		Crippen Calculated Property
logPoct/wat	4.642		Crippen Calculated Property
McVol	544.460	ml/mol	McGowan Calculated Property
Pc	500.93	kPa	Joback Calculated Property
Inp	[2251.00; 2251.00]
Inp	2251.00		NIST
Inp	2251.00		NIST
Tboil	1679.33	K	Joback Calculated Property
Tc	2944.67	K	Joback Calculated Property
Tfus	1150.97	K	Joback Calculated Property
Vc	2.200	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[-51.34; 1666.92]	J/mol×K	[1679.33; 2944.67]
Cp,gas	1666.92	J/mol×K	1679.33	Joback Calculated Property
Cp,gas	1450.40	J/mol×K	1890.22	Joback Calculated Property
Cp,gas	1187.87	J/mol×K	2101.11	Joback Calculated Property
Cp,gas	892.87	J/mol×K	2312.00	Joback Calculated Property
Cp,gas	578.97	J/mol×K	2522.89	Joback Calculated Property
Cp,gas	259.72	J/mol×K	2733.78	Joback Calculated Property
Cp,gas	-51.34	J/mol×K	2944.67	Joback Calculated Property

Similar Compounds

Find more compounds similar to Mandelonitrile, rhamnoglucoside (isomer # 1), TFA.

Sources

• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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