Chemical Properties of Methyl-Labd-8(17)-enoate

InChI

InChI=1S/C21H34O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h9,11,15,17-18H,2,7-8,10,12-14H2,1,3-6H3/t15?,17-,18?,21+/m0/s1

InChI Key

QVGBOMRZGFYUNM-IFXFZGMBSA-N

Formula

C21H34O2

SMILES

C=C1C=CC2C(C)(C)CCCC2(C)C1CCC(C)CC(=O)OC

Molecular Weight¹

318.49

• 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	0.5637		Relay (1.0) Calculated Property
ΔfG°	19.32	kJ/mol	Joback Calculated Property
ΔfH°gas	-544.03	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	26.89	kJ/mol	Joback Calculated Property
ΔvapH°	93.07	kJ/mol	Relay (1.0) Calculated Property
IE	8.18	eV	Relay (1.0) Calculated Property
log10WS	-5.32		Relay (1.0) Calculated Property
logPoct/wat	5.541		Crippen Calculated Property
McVol	283.870	ml/mol	McGowan Calculated Property
Pc	1331.01	kPa	Joback Calculated Property
Inp	[2211.00; 2211.00]
Inp	2211.00		NIST
Inp	2211.00		NIST
Tboil	597.94	K	Relay (1.0) Calculated Property
Tc	831.77	K	Relay (1.0) Calculated Property
Tfus	317.79	K	Relay (1.0) Calculated Property
Vc	0.969	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[899.06; 1034.84]	J/mol×K	[775.75; 988.65]
Cp,gas	899.06	J/mol×K	775.75	Joback Calculated Property
Cp,gas	922.43	J/mol×K	811.23	Joback Calculated Property
Cp,gas	945.23	J/mol×K	846.72	Joback Calculated Property
Cp,gas	967.67	J/mol×K	882.20	Joback Calculated Property
Cp,gas	989.95	J/mol×K	917.68	Joback Calculated Property
Cp,gas	1012.27	J/mol×K	953.16	Joback Calculated Property
Cp,gas	1034.84	J/mol×K	988.65	Joback Calculated Property

Similar Compounds

Find more compounds similar to Methyl-Labd-8(17)-enoate.

Sources

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

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