Chemical Properties of Crotonylglycine, methyl ester

InChI

InChI=1S/C7H11NO3/c1-3-4-6(9)8-5-7(10)11-2/h3-4H,5H2,1-2H3,(H,8,9)/b4-3+

InChI Key

OMXMUPFBFXABMB-ONEGZZNKSA-N

Formula

C7H11NO3

SMILES

CC=CC(=O)NCC(=O)OC

Molecular Weight¹

157.17

• 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).
• 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_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-501.66	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	25.15	kJ/mol	Joback Calculated Property
ΔvapH°	69.74	kJ/mol	Relay (1.0) Calculated Property
logPoct/wat	-0.148		Crippen Calculated Property
McVol	124.180	ml/mol	McGowan Calculated Property
Pc	3239.34	kPa	Joback Calculated Property
Inp	[1524.00; 1524.00]
Inp	1524.00		NIST
Inp	1524.00		NIST
Tboil	506.53	K	Relay (1.0) Calculated Property
Tfus	321.35	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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	[173.42; 383.90]	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			1.39010e+01
Coefficient B			6.82240e-01
Coefficient C			-3.76100e-04
Coefficient D			6.38600e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	173.42	J/mol×K	273.00	Calculated Property
Cp,gas	211.02	J/mol×K	353.78	Calculated Property
Cp,gas	244.59	J/mol×K	434.56	Calculated Property
Cp,gas	274.34	J/mol×K	515.33	Calculated Property
Cp,gas	300.47	J/mol×K	596.11	Calculated Property
Cp,gas	323.19	J/mol×K	676.89	Calculated Property
Cp,gas	342.68	J/mol×K	757.67	Calculated Property
Cp,gas	359.17	J/mol×K	838.44	Calculated Property
Cp,gas	372.84	J/mol×K	919.22	Calculated Property
Cp,gas	383.90	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to Crotonylglycine, methyl 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.