Chemical Properties of trans-(3-Trifluoromethyl)cinnamic acid, 2-(1-adamantyl)ethyl ester

InChI

InChI=1S/C22H25F3O2/c23-22(24,25)19-3-1-2-15(11-19)4-5-20(26)27-7-6-21-12-16-8-17(13-21)10-18(9-16)14-21/h1-5,11,16-18H,6-10,12-14H2/b5-4+

InChI Key

XKDTWQBLOXEVMG-SNAWJCMRSA-N

Formula

C22H25F3O2

SMILES

O=C(C=Cc1cccc(C(F)(F)F)c1)OCCC12CC3CC(CC(C3)C1)C2

Molecular Weight¹

378.43

• 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	0.6823		Relay (1.0) Calculated Property
ΔfG°	-341.20	kJ/mol	Joback Calculated Property
ΔfH°gas	-1058.31	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.28	kJ/mol	Joback Calculated Property
ΔvapH°	104.88	kJ/mol	Relay (1.0) Calculated Property
IE	9.12	eV	Relay (1.0) Calculated Property
log10WS	-7.04		Relay (1.0) Calculated Property
logPoct/wat	5.868		Crippen Calculated Property
McVol	272.950	ml/mol	McGowan Calculated Property
Pc	1473.62	kPa	Joback Calculated Property
Inp	[2485.60; 2485.60]
Inp	2485.60		NIST
Inp	2485.60		NIST
Tboil	687.10	K	Relay (1.0) Calculated Property
Tc	932.25	K	Relay (1.0) Calculated Property
Tfus	439.11	K	Relay (1.0) Calculated Property
Vc	0.989	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[897.91; 1014.01]	J/mol×K	[829.51; 1049.22]
Cp,gas	897.91	J/mol×K	829.51	Joback Calculated Property
Cp,gas	917.52	J/mol×K	866.13	Joback Calculated Property
Cp,gas	936.69	J/mol×K	902.75	Joback Calculated Property
Cp,gas	955.67	J/mol×K	939.37	Joback Calculated Property
Cp,gas	974.72	J/mol×K	975.99	Joback Calculated Property
Cp,gas	994.08	J/mol×K	1012.60	Joback Calculated Property
Cp,gas	1014.01	J/mol×K	1049.22	Joback Calculated Property

Similar Compounds

Find more compounds similar to trans-(3-Trifluoromethyl)cinnamic acid, 2-(1-adamantyl)ethyl ester.

Sources

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

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