Chemical Properties of Homojasmonic acid, Ile conjugate, methyl ester

InChI

InChI=1S/C20H33NO4/c1-5-7-8-9-16-15(10-12-17(16)22)11-13-18(23)21-19(14(3)6-2)20(24)25-4/h7-8,14-16,19H,5-6,9-13H2,1-4H3,(H,21,23)/b8-7-/t14?,15-,16-,19?/m1/s1

InChI Key

KJUCNIXREXYKMO-QURVCBRASA-N

Formula

C20H33NO4

SMILES

CCC=CCC1C(=O)CCC1CCC(=O)NC(C(=O)OC)C(C)CC

Molecular Weight¹

351.48

• 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	0.7420		Relay (1.0) Calculated Property
ΔfG°	-174.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-899.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	44.71	kJ/mol	Joback Calculated Property
ΔvapH°	109.56	kJ/mol	Relay (1.0) Calculated Property
IE	8.33	eV	Relay (1.0) Calculated Property
log10WS	-3.54		Relay (1.0) Calculated Property
logPoct/wat	3.422		Crippen Calculated Property
McVol	298.060	ml/mol	McGowan Calculated Property
Pc	1307.06	kPa	Joback Calculated Property
Inp	[2434.00; 2434.00]
Inp	2434.00		NIST
Inp	2434.00		NIST
Tboil	625.16	K	Relay (1.0) Calculated Property
Tc	857.15	K	Relay (1.0) Calculated Property
Tfus	359.44	K	Relay (1.0) Calculated Property
Vc	1.002	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1008.74; 1086.84]	J/mol×K	[919.04; 1133.58]
Cp,gas	1008.74	J/mol×K	919.04	Joback Calculated Property
Cp,gas	1025.30	J/mol×K	954.80	Joback Calculated Property
Cp,gas	1040.41	J/mol×K	990.55	Joback Calculated Property
Cp,gas	1054.08	J/mol×K	1026.31	Joback Calculated Property
Cp,gas	1066.36	J/mol×K	1062.07	Joback Calculated Property
Cp,gas	1077.27	J/mol×K	1097.83	Joback Calculated Property
Cp,gas	1086.84	J/mol×K	1133.58	Joback Calculated Property

Similar Compounds

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

Sources

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

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