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

InChI

InChI=1S/C23H45NO4/c1-6-8-10-12-14-16-18-27-22(25)21(20(3)4)24(5)23(26)28-19-17-15-13-11-9-7-2/h20-21H,6-19H2,1-5H3

InChI Key

KVVLDHIUUGDCQA-UHFFFAOYSA-N

Formula

C23H45NO4

SMILES

CCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCCCCCCC

Molecular Weight¹

399.61

• 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	-1082.57	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	56.88	kJ/mol	Joback Calculated Property
ΔvapH°	109.92	kJ/mol	Relay (1.0) Calculated Property
log10WS	-5.66		Relay (1.0) Calculated Property
logPoct/wat	6.344		Crippen Calculated Property
McVol	359.790	ml/mol	McGowan Calculated Property
Pc	907.24	kPa	Joback Calculated Property
Inp	[2523.00; 2523.00]
Inp	2523.00		NIST
Inp	2523.00		NIST
Tboil	623.39	K	Relay (1.0) Calculated Property
Tc	815.96	K	Relay (1.0) Calculated Property
Tfus	285.93	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	[1199.76; 1298.73]	J/mol×K	[889.78; 1089.53]
Cp,gas	1199.76	J/mol×K	889.78	Joback Calculated Property
Cp,gas	1219.52	J/mol×K	923.07	Joback Calculated Property
Cp,gas	1237.93	J/mol×K	956.36	Joback Calculated Property
Cp,gas	1255.02	J/mol×K	989.65	Joback Calculated Property
Cp,gas	1270.82	J/mol×K	1022.95	Joback Calculated Property
Cp,gas	1285.38	J/mol×K	1056.24	Joback Calculated Property
Cp,gas	1298.73	J/mol×K	1089.53	Joback Calculated Property

Similar Compounds

Find more compounds similar to DL-Valine, N-methyl-N-octyloxycarbonyl-, 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.
These property values are available through the Cheméo API. A free account gives you an access key.