Chemical Properties of Glutaric acid, 2-(adamant-1-yl)ethyl 1,1,1-trifluoroprop-2-yl ester

InChI

InChI=1S/C20H29F3O4/c1-13(20(21,22)23)27-18(25)4-2-3-17(24)26-6-5-19-10-14-7-15(11-19)9-16(8-14)12-19/h13-16H,2-12H2,1H3

InChI Key

NDWCMKIKTVMUDZ-UHFFFAOYSA-N

Formula

C20H29F3O4

SMILES

CC(OC(=O)CCCC(=O)OCCC12CC3CC(CC(C3)C1)C2)C(F)(F)F

Molecular Weight¹

390.44

• 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	0.7897		Relay (1.0) Calculated Property
ΔfG°	-777.40	kJ/mol	Joback Calculated Property
ΔfH°gas	-1642.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.51	kJ/mol	Joback Calculated Property
ΔvapH°	101.07	kJ/mol	Relay (1.0) Calculated Property
IE	9.59	eV	Relay (1.0) Calculated Property
log10WS	-5.38		Relay (1.0) Calculated Property
logPoct/wat	4.800		Crippen Calculated Property
McVol	280.270	ml/mol	McGowan Calculated Property
Pc	1344.71	kPa	Joback Calculated Property
Inp	[2266.00; 2266.00]
Inp	2266.00		NIST
Inp	2266.00		NIST
Tboil	650.76	K	Relay (1.0) Calculated Property
Tc	846.36	K	Relay (1.0) Calculated Property
Tfus	414.43	K	Relay (1.0) Calculated Property
Vc	1.047	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[948.45; 1056.60]	J/mol×K	[823.78; 1022.90]
Cp,gas	948.45	J/mol×K	823.78	Joback Calculated Property
Cp,gas	967.35	J/mol×K	856.97	Joback Calculated Property
Cp,gas	985.70	J/mol×K	890.15	Joback Calculated Property
Cp,gas	1003.63	J/mol×K	923.34	Joback Calculated Property
Cp,gas	1021.32	J/mol×K	956.53	Joback Calculated Property
Cp,gas	1038.92	J/mol×K	989.72	Joback Calculated Property
Cp,gas	1056.60	J/mol×K	1022.90	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glutaric acid, 2-(adamant-1-yl)ethyl 1,1,1-trifluoroprop-2-yl ester.

Sources

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

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