Chemical Properties of Dehydrojasmonic acid, Ile conjugate, methyl ester

InChI

InChI=1S/C19H29NO4/c1-5-7-8-9-15-14(10-11-16(15)21)12-17(22)20-18(13(3)6-2)19(23)24-4/h5,7-8,13-15,18H,1,6,9-12H2,2-4H3,(H,20,22)/b8-7+/t13?,14-,15+,18?/m0/s1

InChI Key

MDFCXIXKDNKNPM-QQRPDSCRSA-N

Formula

C19H29NO4

SMILES

C=CC=CCC1C(=O)CCC1CC(=O)NC(C(=O)OC)C(C)CC

Molecular Weight¹

335.44

• 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°	-94.92	kJ/mol	Joback Calculated Property
ΔfH°gas	-604.87	kJ/mol	Joback Calculated Property
ΔfusH°	40.84	kJ/mol	Joback Calculated Property
ΔvapH°	82.93	kJ/mol	Joback Calculated Property
log10WS	-3.87		Crippen Calculated Property
logPoct/wat	2.808		Crippen Calculated Property
McVol	279.670	ml/mol	McGowan Calculated Property
Pc	1447.94	kPa	Joback Calculated Property
Inp	[2357.00; 2357.00]
Inp	2357.00		NIST
Inp	2357.00		NIST
Tboil	892.84	K	Joback Calculated Property
Tc	1108.22	K	Joback Calculated Property
Tfus	516.68	K	Joback Calculated Property
Vc	1.060	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[919.91; 996.81]	J/mol×K	[892.84; 1108.22]
Cp,gas	919.91	J/mol×K	892.84	Joback Calculated Property
Cp,gas	936.05	J/mol×K	928.74	Joback Calculated Property
Cp,gas	950.81	J/mol×K	964.63	Joback Calculated Property
Cp,gas	964.24	J/mol×K	1000.53	Joback Calculated Property
Cp,gas	976.36	J/mol×K	1036.42	Joback Calculated Property
Cp,gas	987.21	J/mol×K	1072.32	Joback Calculated Property
Cp,gas	996.81	J/mol×K	1108.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to Dehydrojasmonic acid, Ile conjugate, methyl ester.

Sources

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

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