Chemical Properties of Isoincensole acetate

InChI

InChI=1S/C21H34O3/c1-16(2)21-13-12-17(3)10-8-6-7-9-11-19(23-18(4)22)20(5,24-21)14-15-21/h6-7,12,16,19H,8-11,13-15H2,1-5H3/b7-6+,17-12-/t19-,20-,21+/m1/s1

InChI Key

JGYQPJGHMBZUTL-ZUQWZGOFSA-N

Formula

C21H34O3

SMILES

CC(=O)OC1CCC=CCCC(C)=CCC2(C(C)C)CCC1(C)O2

Molecular Weight¹

334.49

• 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	0.4814		Relay (1.0) Calculated Property
ΔfG°	-152.34	kJ/mol	Joback Calculated Property
ΔfH°gas	-707.10	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.29	kJ/mol	Joback Calculated Property
ΔvapH°	98.34	kJ/mol	Relay (1.0) Calculated Property
IE	7.99	eV	Relay (1.0) Calculated Property
log10WS	-3.61		Relay (1.0) Calculated Property
logPoct/wat	5.349		Crippen Calculated Property
McVol	289.740	ml/mol	McGowan Calculated Property
Pc	1490.74	kPa	Joback Calculated Property
Inp	[2152.00; 2152.00]
Inp	2152.00		NIST
Inp	2152.00		NIST
Inp	2152.00		NIST
Tboil	635.27	K	Relay (1.0) Calculated Property
Tc	844.18	K	Relay (1.0) Calculated Property
Tfus	316.08	K	Relay (1.0) Calculated Property
Vc	0.967	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[956.89; 1107.38]	J/mol×K	[833.70; 1074.07]
Cp,gas	956.89	J/mol×K	833.70	Joback Calculated Property
Cp,gas	982.94	J/mol×K	873.76	Joback Calculated Property
Cp,gas	1008.26	J/mol×K	913.82	Joback Calculated Property
Cp,gas	1033.12	J/mol×K	953.89	Joback Calculated Property
Cp,gas	1057.76	J/mol×K	993.95	Joback Calculated Property
Cp,gas	1082.43	J/mol×K	1034.01	Joback Calculated Property
Cp,gas	1107.38	J/mol×K	1074.07	Joback Calculated Property

Similar Compounds

Find more compounds similar to Isoincensole acetate.

Sources

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

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