Chemical Properties of neo-3-thujyl acetate

InChI

InChI=1S/C12H20O2/c1-7(2)12-5-10(12)8(3)11(6-12)14-9(4)13/h7-8,10-11H,5-6H2,1-4H3

InChI Key

RYMWIDNPMDLHRP-UHFFFAOYSA-N

Formula

C12H20O2

SMILES

CC(=O)OC1CC2(C(C)C)CC2C1C

Molecular Weight¹

196.29

• 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	0.4324		Relay (... Calculated Property
ΔfG°	-85.61	kJ/mol	Joback Calculated Property
ΔfH°gas	-412.59	kJ/mol	Relay (... Calculated Property
ΔfusH°	18.21	kJ/mol	Joback Calculated Property
ΔvapH°	67.08	kJ/mol	Relay (... Calculated Property
IE	8.73	eV	Relay (... Calculated Property
log10WS	-3.26		Relay (... Calculated Property
logPoct/wat	2.620		Crippen Calculated Property
McVol	165.660	ml/mol	McGowan Calculated Property
Pc	2318.07	kPa	Joback Calculated Property
Inp	[1252.00; 1267.00]
Inp	1267.00		NIST
Inp	1252.00		NIST
Inp	1261.00		NIST
Tboil	475.52	K	Relay (... Calculated Property
Tc	714.06	K	Relay (... Calculated Property
Tfus	287.17	K	Relay (... Calculated Property
Vc	0.573	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[438.10; 534.06]	J/mol×K	[554.19; 758.84]
Cp,gas	438.10	J/mol×K	554.19	Joback Calculated Property
Cp,gas	456.42	J/mol×K	588.30	Joback Calculated Property
Cp,gas	473.65	J/mol×K	622.41	Joback Calculated Property
Cp,gas	489.90	J/mol×K	656.52	Joback Calculated Property
Cp,gas	505.31	J/mol×K	690.62	Joback Calculated Property
Cp,gas	519.99	J/mol×K	724.73	Joback Calculated Property
Cp,gas	534.06	J/mol×K	758.84	Joback Calculated Property

Similar Compounds

Find more compounds similar to neo-3-thujyl acetate.

Sources

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

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