Chemical Properties of (-) Jasmonic acid - (S)-Val conjugate, methyl ester

InChI

InChI=1S/C18H29NO4/c1-5-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(12(2)3)18(22)23-4/h6-7,12-14,17H,5,8-11H2,1-4H3,(H,19,21)/b7-6-/t13-,14-,17+/m0/s1

InChI Key

GDPPAUUXPQZOBY-BIVWUOKDSA-N

Formula

C18H29NO4

SMILES

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

Molecular Weight¹

323.43

• 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	0.6744		Relay (1.0) Calculated Property
ΔfG°	-191.18	kJ/mol	Joback Calculated Property
ΔfH°gas	-857.21	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	39.53	kJ/mol	Joback Calculated Property
ΔvapH°	101.72	kJ/mol	Relay (1.0) Calculated Property
IE	8.44	eV	Relay (1.0) Calculated Property
log10WS	-2.94		Relay (1.0) Calculated Property
logPoct/wat	2.642		Crippen Calculated Property
McVol	269.880	ml/mol	McGowan Calculated Property
Pc	1509.33	kPa	Joback Calculated Property
Inp	[2257.00; 2257.00]
Inp	2257.00		NIST
Inp	2257.00		NIST
Tboil	599.49	K	Relay (1.0) Calculated Property
Tc	835.85	K	Relay (1.0) Calculated Property
Tfus	376.70	K	Relay (1.0) Calculated Property
Vc	0.904	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[888.39; 967.37]	J/mol×K	[873.28; 1086.95]
Cp,gas	888.39	J/mol×K	873.28	Joback Calculated Property
Cp,gas	904.91	J/mol×K	908.89	Joback Calculated Property
Cp,gas	920.05	J/mol×K	944.50	Joback Calculated Property
Cp,gas	933.85	J/mol×K	980.12	Joback Calculated Property
Cp,gas	946.32	J/mol×K	1015.73	Joback Calculated Property
Cp,gas	957.48	J/mol×K	1051.34	Joback Calculated Property
Cp,gas	967.37	J/mol×K	1086.95	Joback Calculated Property

Similar Compounds

Find more compounds similar to (-) Jasmonic acid - (S)-Val conjugate, methyl ester.

Sources

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

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