Chemical Properties of (-)-Myrtenol, trifluoroacetate

InChI

InChI=1S/C12H15F3O2/c1-11(2)8-4-3-7(9(11)5-8)6-17-10(16)12(13,14)15/h3,8-9H,4-6H2,1-2H3

InChI Key

RPMAMEDCKREYSM-UHFFFAOYSA-N

Formula

C12H15F3O2

SMILES

CC1(C)C2CC=C(COC(=O)C(F)(F)F)C1C2

Molecular Weight¹

248.24

• 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	0.3933		Relay (1.0) Calculated Property
ΔfG°	-648.82	kJ/mol	Joback Calculated Property
ΔfH°gas	-966.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	21.22	kJ/mol	Joback Calculated Property
ΔvapH°	61.77	kJ/mol	Relay (1.0) Calculated Property
IE	9.38	eV	Relay (1.0) Calculated Property
log10WS	-3.22		Relay (1.0) Calculated Property
logPoct/wat	3.084		Crippen Calculated Property
McVol	166.670	ml/mol	McGowan Calculated Property
Pc	2220.80	kPa	Joback Calculated Property
Inp	[1172.00; 1172.00]
Inp	1172.00		NIST
Inp	1172.00		NIST
Tboil	480.83	K	Relay (1.0) Calculated Property
Tc	692.98	K	Relay (1.0) Calculated Property
Tfus	302.20	K	Relay (1.0) Calculated Property
Vc	0.578	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[446.30; 526.92]	J/mol×K	[562.29; 755.59]
Cp,gas	446.30	J/mol×K	562.29	Joback Calculated Property
Cp,gas	461.89	J/mol×K	594.51	Joback Calculated Property
Cp,gas	476.46	J/mol×K	626.72	Joback Calculated Property
Cp,gas	490.13	J/mol×K	658.94	Joback Calculated Property
Cp,gas	503.02	J/mol×K	691.15	Joback Calculated Property
Cp,gas	515.24	J/mol×K	723.37	Joback Calculated Property
Cp,gas	526.92	J/mol×K	755.59	Joback Calculated Property

Similar Compounds

Find more compounds similar to (-)-Myrtenol, trifluoroacetate.

Sources

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

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