Chemical Properties of «alpha»-Kessyl acetate (CAS 17806-59-6)

InChI

InChI=1S/C17H28O3/c1-10-6-7-13-12(10)8-14-15(19-11(2)18)9-17(13,5)20-16(14,3)4/h10,12-15H,6-9H2,1-5H3

InChI Key

CGBOQYJQRLRGIE-UHFFFAOYSA-N

Formula

C17H28O3

SMILES

CC(=O)OC1CC2(C)OC(C)(C)C1CC1C(C)CCC12

Molecular Weight¹

280.40

CAS

17806-59-6

• 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	0.5035		Relay (1.0) Calculated Property
ΔfG°	-123.65	kJ/mol	Joback Calculated Property
ΔfH°gas	-709.15	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	30.35	kJ/mol	Joback Calculated Property
ΔvapH°	86.23	kJ/mol	Relay (1.0) Calculated Property
IE	8.59	eV	Relay (1.0) Calculated Property
log10WS	-3.47		Relay (1.0) Calculated Property
logPoct/wat	3.558		Crippen Calculated Property
McVol	231.120	ml/mol	McGowan Calculated Property
Pc	1750.67	kPa	Joback Calculated Property
Inp	[1743.90; 1878.00]
Inp	1878.00		NIST
Inp	1743.90		NIST
Inp	1772.00		NIST
Inp	1772.00		NIST
Inp	1772.00		NIST
Tboil	570.99	K	Relay (1.0) Calculated Property
Tc	828.21	K	Relay (1.0) Calculated Property
Tfus	366.01	K	Relay (1.0) Calculated Property
Vc	0.854	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[735.75; 867.29]	J/mol×K	[706.43; 929.31]
Cp,gas	735.75	J/mol×K	706.43	Joback Calculated Property
Cp,gas	759.02	J/mol×K	743.58	Joback Calculated Property
Cp,gas	781.42	J/mol×K	780.72	Joback Calculated Property
Cp,gas	803.20	J/mol×K	817.87	Joback Calculated Property
Cp,gas	824.60	J/mol×K	855.02	Joback Calculated Property
Cp,gas	845.88	J/mol×K	892.17	Joback Calculated Property
Cp,gas	867.29	J/mol×K	929.31	Joback Calculated Property

Similar Compounds

Find more compounds similar to «alpha»-Kessyl acetate.

Sources

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

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