Chemical Properties of L-Valine, N-(3-methylbut-2-enoyl)-, dodecyl ester

InChI

InChI=1S/C22H41NO3/c1-6-7-8-9-10-11-12-13-14-15-16-26-22(25)21(19(4)5)23-20(24)17-18(2)3/h17,19,21H,6-16H2,1-5H3,(H,23,24)

InChI Key

CBGUICXNMXZJRC-UHFFFAOYSA-N

Formula

C22H41NO3

SMILES

CCCCCCCCCCCCOC(=O)C(NC(=O)C=C(C)C)C(C)C

Molecular Weight¹

367.57

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• 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
ΔfusH°	55.65	kJ/mol	Joback Calculated Property
ΔvapH°	105.98	kJ/mol	Relay (1.0) Calculated Property
log10WS	-6.14		Relay (1.0) Calculated Property
logPoct/wat	5.558		Crippen Calculated Property
McVol	335.530	ml/mol	McGowan Calculated Property
Pc	991.38	kPa	Joback Calculated Property
Inp	[2582.00; 2582.00]
Inp	2582.00		NIST
Inp	2582.00		NIST
Tboil	607.69	K	Relay (1.0) Calculated Property
Tc	833.14	K	Relay (1.0) Calculated Property
Tfus	342.11	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, 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	[491.15; 1158.57]	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			-2.78900e+00
Coefficient B			2.11900e+00
Coefficient C			-1.20080e-03
Coefficient D			2.43160e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	491.15	J/mol×K	273.00	Calculated Property
Cp,gas	607.34	J/mol×K	353.78	Calculated Property
Cp,gas	711.23	J/mol×K	434.56	Calculated Property
Cp,gas	803.59	J/mol×K	515.33	Calculated Property
Cp,gas	885.18	J/mol×K	596.11	Calculated Property
Cp,gas	956.77	J/mol×K	676.89	Calculated Property
Cp,gas	1019.14	J/mol×K	757.67	Calculated Property
Cp,gas	1073.05	J/mol×K	838.44	Calculated Property
Cp,gas	1119.27	J/mol×K	919.22	Calculated Property
Cp,gas	1158.57	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to L-Valine, N-(3-methylbut-2-enoyl)-, dodecyl 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.