Chemical Properties of Glucose, 3,6-dimethyl, nitrile, acetylated

InChI

InChI=1S/C14H21NO8/c1-8(16)21-11(6-15)13(20-5)14(23-10(3)18)12(7-19-4)22-9(2)17/h11-14H,7H2,1-5H3/t11-,12+,13+,14+/m1/s1

InChI Key

CODTYEMFRJDDAD-REWJHTLYSA-N

Formula

C14H21NO8

SMILES

COC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC)[C@@H](C#N)OC(C)=O

Molecular Weight¹

331.32

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fusH° : Enthalpy of fusion 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_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°	30.17	kJ/mol	Joback Calculated Property
logPoct/wat	-0.034		Crippen Calculated Property
McVol	243.560	ml/mol	McGowan Calculated Property
Pc	1664.61	kPa	Joback Calculated Property
Inp	[1940.00; 1945.00]
Inp	1945.00		NIST
Inp	1942.00		NIST
Inp	1940.00		NIST
Tboil	608.94	K	Relay (1.0) Calculated Property
Tc	780.95	K	Relay (1.0) Calculated Property
Tfus	338.77	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, 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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[750.88; 795.52]	J/mol×K	[893.75; 1102.82]
Cp,gas	750.88	J/mol×K	893.75	Joback Calculated Property
Cp,gas	761.71	J/mol×K	928.60	Joback Calculated Property
Cp,gas	771.24	J/mol×K	963.44	Joback Calculated Property
Cp,gas	779.42	J/mol×K	998.29	Joback Calculated Property
Cp,gas	786.22	J/mol×K	1033.13	Joback Calculated Property
Cp,gas	791.60	J/mol×K	1067.98	Joback Calculated Property
Cp,gas	795.52	J/mol×K	1102.82	Joback Calculated Property

Similar Compounds

Find more compounds similar to Glucose, 3,6-dimethyl, nitrile, acetylated.

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.