Chemical Properties of (4«beta»)-kaur-16-en-18-oic acid

InChI

InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14?,15-,16?,18+,19?,20+/m1/s1

InChI Key

NIKHGUQULKYIGE-UKIWHTGDSA-N

Formula

C20H30O2

SMILES

C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3

Molecular Weight¹

302.45

• 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	0.6240		Relay (1.0) Calculated Property
ΔfG°	67.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-498.85	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	19.47	kJ/mol	Joback Calculated Property
ΔvapH°	123.49	kJ/mol	Relay (1.0) Calculated Property
IE	9.09	eV	Relay (1.0) Calculated Property
log10WS	-4.72		Relay (1.0) Calculated Property
logPoct/wat	5.040		Crippen Calculated Property
McVol	252.360	ml/mol	McGowan Calculated Property
Pc	1932.13	kPa	Joback Calculated Property
Inp	[2358.00; 2358.00]
Inp	2358.00		NIST
Inp	2358.00		NIST
Tboil	645.01	K	Relay (1.0) Calculated Property
Tc	930.13	K	Relay (1.0) Calculated Property
Tfus	432.73	K	Relay (1.0) Calculated Property
Vc	0.890	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[874.87; 1044.72]	J/mol×K	[837.63; 1066.59]
Cp,gas	874.87	J/mol×K	837.63	Joback Calculated Property
Cp,gas	899.64	J/mol×K	875.79	Joback Calculated Property
Cp,gas	925.24	J/mol×K	913.95	Joback Calculated Property
Cp,gas	952.11	J/mol×K	952.11	Joback Calculated Property
Cp,gas	980.69	J/mol×K	990.27	Joback Calculated Property
Cp,gas	1011.41	J/mol×K	1028.43	Joback Calculated Property
Cp,gas	1044.72	J/mol×K	1066.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to (4«beta»)-kaur-16-en-18-oic acid.

Sources

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

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