Chemical Properties of DL-Valine, N-methyl-N-hexyloxycarbonyl-, octyl ester

InChI

InChI=1S/C21H41NO4/c1-6-8-10-12-13-15-16-25-20(23)19(18(3)4)22(5)21(24)26-17-14-11-9-7-2/h18-19H,6-17H2,1-5H3

InChI Key

XWGWNGYFKPOTAW-UHFFFAOYSA-N

Formula

C21H41NO4

SMILES

CCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCCCCC

Molecular Weight¹

371.56

• 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	-1043.16	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.69	kJ/mol	Joback Calculated Property
ΔvapH°	101.92	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.05		Relay (1.0) Calculated Property
logPoct/wat	5.563		Crippen Calculated Property
McVol	331.610	ml/mol	McGowan Calculated Property
Pc	1022.04	kPa	Joback Calculated Property
Inp	[2335.00; 2335.00]
Inp	2335.00		NIST
Inp	2335.00		NIST
Tboil	609.12	K	Relay (1.0) Calculated Property
Tc	799.81	K	Relay (1.0) Calculated Property
Tfus	276.23	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1074.95; 1171.23]	J/mol×K	[844.02; 1034.17]
Cp,gas	1074.95	J/mol×K	844.02	Joback Calculated Property
Cp,gas	1093.87	J/mol×K	875.71	Joback Calculated Property
Cp,gas	1111.61	J/mol×K	907.40	Joback Calculated Property
Cp,gas	1128.18	J/mol×K	939.09	Joback Calculated Property
Cp,gas	1143.62	J/mol×K	970.78	Joback Calculated Property
Cp,gas	1157.96	J/mol×K	1002.48	Joback Calculated Property
Cp,gas	1171.23	J/mol×K	1034.17	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Valine, N-methyl-N-hexyloxycarbonyl-, 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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