Chemical Properties of DL-Valine, N-methyl-N-(3-chloropropoxycarbonyl)-, tridecyl ester

InChI

InChI=1S/C23H44ClNO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-28-22(26)21(20(2)3)25(4)23(27)29-19-16-17-24/h20-21H,5-19H2,1-4H3

InChI Key

CXDIJAJXIQLSHL-UHFFFAOYSA-N

Formula

C23H44ClNO4

SMILES

CCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCCCl

Molecular Weight¹

434.05

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point 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	-1116.49	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	64.24	kJ/mol	Joback Calculated Property
ΔvapH°	120.26	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.99		Relay (1.0) Calculated Property
logPoct/wat	6.563		Crippen Calculated Property
McVol	372.030	ml/mol	McGowan Calculated Property
Inp	[2800.00; 2800.00]
Inp	2800.00		NIST
Inp	2800.00		NIST
Tboil	638.02	K	Relay (1.0) Calculated Property
Tfus	294.01	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, 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	[554.36; 1269.51]	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			3.16350e+01
Coefficient B			2.22178e+00
Coefficient C			-1.17760e-03
Coefficient D			1.93700e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	554.36	J/mol×K	273.00	Calculated Property
Cp,gas	678.84	J/mol×K	353.78	Calculated Property
Cp,gas	790.64	J/mol×K	434.56	Calculated Property
Cp,gas	890.37	J/mol×K	515.33	Calculated Property
Cp,gas	978.64	J/mol×K	596.11	Calculated Property
Cp,gas	1056.06	J/mol×K	676.89	Calculated Property
Cp,gas	1123.24	J/mol×K	757.67	Calculated Property
Cp,gas	1180.80	J/mol×K	838.44	Calculated Property
Cp,gas	1229.36	J/mol×K	919.22	Calculated Property
Cp,gas	1269.52	J/mol×K	1000.00	Calculated Property

Similar Compounds

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

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• 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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