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

InChI

InChI=1S/C20H21F3O2/c21-20(22,23)17-3-1-2-12(11-17)4-5-18(24)25-19-15-7-13-6-14(9-15)10-16(19)8-13/h1-5,11,13-16,19H,6-10H2/b5-4+

InChI Key

JKVWNHCROYFDQC-SNAWJCMRSA-N

Formula

C20H21F3O2

SMILES

O=C(C=Cc1cccc(C(F)(F)F)c1)OC1C2CC3CC(C2)CC1C3

Molecular Weight¹

350.37

• 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	0.6124		Relay (1.0) Calculated Property
ΔfG°	-360.26	kJ/mol	Joback Calculated Property
ΔfH°gas	-1021.26	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	40.47	kJ/mol	Joback Calculated Property
ΔvapH°	95.43	kJ/mol	Relay (1.0) Calculated Property
IE	9.08	eV	Relay (1.0) Calculated Property
log10WS	-6.42		Relay (1.0) Calculated Property
logPoct/wat	5.087		Crippen Calculated Property
McVol	244.770	ml/mol	McGowan Calculated Property
Pc	1611.58	kPa	Joback Calculated Property
Inp	[2318.70; 2318.70]
Inp	2318.70		NIST
Inp	2318.70		NIST
Tboil	660.43	K	Relay (1.0) Calculated Property
Tc	914.40	K	Relay (1.0) Calculated Property
Tfus	454.28	K	Relay (1.0) Calculated Property
Vc	0.899	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[788.67; 882.55]	J/mol×K	[778.84; 997.37]
Cp,gas	788.67	J/mol×K	778.84	Joback Calculated Property
Cp,gas	806.85	J/mol×K	815.26	Joback Calculated Property
Cp,gas	823.82	J/mol×K	851.68	Joback Calculated Property
Cp,gas	839.72	J/mol×K	888.10	Joback Calculated Property
Cp,gas	854.71	J/mol×K	924.52	Joback Calculated Property
Cp,gas	868.94	J/mol×K	960.95	Joback Calculated Property
Cp,gas	882.55	J/mol×K	997.37	Joback Calculated Property

Similar Compounds

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

Sources

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

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