Chemical Properties of Sarcosine, N-(4-chlorobenzoyl)-, isohexyl ester

InChI

InChI=1S/C16H22ClNO3/c1-12(2)5-4-10-21-15(19)11-18(3)16(20)13-6-8-14(17)9-7-13/h6-9,12H,4-5,10-11H2,1-3H3

InChI Key

QKNRAHQLPYVFFY-UHFFFAOYSA-N

Formula

C16H22ClNO3

SMILES

CC(C)CCCOC(=O)CN(C)C(=O)c1ccc(Cl)cc1

Molecular Weight¹

311.80

• 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	0.7771		Relay (1.0) Calculated Property
ΔfG°	-79.81	kJ/mol	Joback Calculated Property
ΔfH°gas	-589.17	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	38.93	kJ/mol	Joback Calculated Property
ΔvapH°	93.84	kJ/mol	Relay (1.0) Calculated Property
IE	8.67	eV	Relay (1.0) Calculated Property
log10WS	-4.26		Relay (1.0) Calculated Property
logPoct/wat	3.391		Crippen Calculated Property
McVol	243.770	ml/mol	McGowan Calculated Property
Pc	1795.46	kPa	Joback Calculated Property
Inp	[2319.00; 2319.00]
Inp	2319.00		NIST
Inp	2319.00		NIST
Tboil	629.40	K	Relay (1.0) Calculated Property
Tc	834.98	K	Relay (1.0) Calculated Property
Tfus	315.34	K	Relay (1.0) Calculated Property
Vc	0.878	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[688.95; 762.39]	J/mol×K	[776.73; 984.39]
Cp,gas	688.95	J/mol×K	776.73	Joback Calculated Property
Cp,gas	703.62	J/mol×K	811.34	Joback Calculated Property
Cp,gas	717.26	J/mol×K	845.95	Joback Calculated Property
Cp,gas	729.92	J/mol×K	880.56	Joback Calculated Property
Cp,gas	741.64	J/mol×K	915.17	Joback Calculated Property
Cp,gas	752.45	J/mol×K	949.78	Joback Calculated Property
Cp,gas	762.39	J/mol×K	984.39	Joback Calculated Property

Similar Compounds

Find more compounds similar to Sarcosine, N-(4-chlorobenzoyl)-, isohexyl ester.

Sources

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

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