Chemical Properties of Sarcosine, N-(2,3,4-trifluorobenzoyl)-, isohexyl ester

InChI

InChI=1S/C16H20F3NO3/c1-10(2)5-4-8-23-13(21)9-20(3)16(22)11-6-7-12(17)15(19)14(11)18/h6-7,10H,4-5,8-9H2,1-3H3

InChI Key

ZHIGJQSJWMSFAF-UHFFFAOYSA-N

Formula

C16H20F3NO3

SMILES

CC(C)CCCOC(=O)CN(C)C(=O)c1ccc(F)c(F)c1F

Molecular Weight¹

331.33

• 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	0.8017		Relay (... Calculated Property
ΔfG°	-671.57	kJ/mol	Joback Calculated Property
ΔfH°gas	-1069.64	kJ/mol	Relay (... Calculated Property
ΔfusH°	43.19	kJ/mol	Joback Calculated Property
ΔvapH°	86.66	kJ/mol	Relay (... Calculated Property
IE	9.01	eV	Relay (... Calculated Property
log10WS	-4.64		Relay (... Calculated Property
logPoct/wat	3.155		Crippen Calculated Property
McVol	236.840	ml/mol	McGowan Calculated Property
Pc	1615.47	kPa	Joback Calculated Property
Inp	[2049.00; 2049.00]
Inp	2049.00		NIST
Inp	2049.00		NIST
Tboil	598.90	K	Relay (... Calculated Property
Tc	787.62	K	Relay (... Calculated Property
Tfus	308.82	K	Relay (... Calculated Property
Vc	0.868	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[683.23; 754.93]	J/mol×K	[747.07; 934.44]
Cp,gas	683.23	J/mol×K	747.07	Joback Calculated Property
Cp,gas	697.23	J/mol×K	778.30	Joback Calculated Property
Cp,gas	710.39	J/mol×K	809.53	Joback Calculated Property
Cp,gas	722.71	J/mol×K	840.75	Joback Calculated Property
Cp,gas	734.23	J/mol×K	871.98	Joback Calculated Property
Cp,gas	744.97	J/mol×K	903.21	Joback Calculated Property
Cp,gas	754.93	J/mol×K	934.44	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, N-(2,3,4-trifluorobenzoyl)-, isohexyl ester.

Sources

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

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