Chemical Properties of DL-Alanine, N-methyl-N-(3-chloropropoxycarbonyl)-, octyl ester

InChI

InChI=1S/C16H30ClNO4/c1-4-5-6-7-8-9-12-21-15(19)14(2)18(3)16(20)22-13-10-11-17/h14H,4-13H2,1-3H3

InChI Key

SQSHVEUTGCRIIX-UHFFFAOYSA-N

Formula

C16H30ClNO4

SMILES

CCCCCCCCOC(=O)C(C)N(C)C(=O)OCCCCl

Molecular Weight¹

335.87

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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).
• 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-986.87	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	49.63	kJ/mol	Joback Calculated Property
ΔvapH°	96.57	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.82		Relay (1.0) Calculated Property
logPoct/wat	3.976		Crippen Calculated Property
McVol	273.400	ml/mol	McGowan Calculated Property
Pc	1298.60	kPa	Joback Calculated Property
Inp	[2180.00; 2180.00]
Inp	2180.00		NIST
Inp	2180.00		NIST
Tboil	594.58	K	Relay (1.0) Calculated Property
Tc	799.02	K	Relay (1.0) Calculated Property
Tfus	273.26	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[406.17; 907.84]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.96800e+01
Coefficient B			1.55086e+00
Coefficient C			-7.93600e-04
Coefficient D			1.10900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	406.17	J/mol×K	273.00	Calculated Property
Cp,gas	493.92	J/mol×K	353.78	Calculated Property
Cp,gas	572.85	J/mol×K	434.56	Calculated Property
Cp,gas	643.31	J/mol×K	515.33	Calculated Property
Cp,gas	705.65	J/mol×K	596.11	Calculated Property
Cp,gas	760.22	J/mol×K	676.89	Calculated Property
Cp,gas	807.38	J/mol×K	757.67	Calculated Property
Cp,gas	847.46	J/mol×K	838.44	Calculated Property
Cp,gas	880.83	J/mol×K	919.22	Calculated Property
Cp,gas	907.84	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to DL-Alanine, N-methyl-N-(3-chloropropoxycarbonyl)-, octyl ester.

Sources

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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