Chemical Properties of 2-deoxyglucitol, acetylated

InChI

InChI=1S/C16H24O10/c1-9(17)22-7-6-14(24-11(3)19)16(26-13(5)21)15(25-12(4)20)8-23-10(2)18/h14-16H,6-8H2,1-5H3/t14-,15-,16+/m0/s1

InChI Key

WXCAGOPORGCRJM-UHFFFAOYSA-N

Formula

C16H24O10

SMILES

CC(=O)OCC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O

Molecular Weight¹

376.36

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• IE : Ionization energy (eV).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8949		Relay (1.0) Calculated Property
ΔfH°gas	-1920.93	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	48.47	kJ/mol	Joback Calculated Property
ΔvapH°	103.73	kJ/mol	Relay (1.0) Calculated Property
IE	9.39	eV	Relay (1.0) Calculated Property
log10WS	-1.07		Relay (1.0) Calculated Property
logPoct/wat	0.298		Crippen Calculated Property
McVol	273.500	ml/mol	McGowan Calculated Property
Pc	1366.68	kPa	Joback Calculated Property
Inp	[1931.30; 1931.30]
Inp	1931.30		NIST
Inp	1931.30		NIST
Tboil	606.31	K	Relay (1.0) Calculated Property
Tc	782.74	K	Relay (1.0) Calculated Property
Tfus	320.36	K	Relay (1.0) Calculated Property
Vc	1.045	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[425.64; 886.94]	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			1.10343e+02
Coefficient B			1.26760e+00
Coefficient C			-3.83200e-04
Coefficient D			-1.07800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	425.64	J/mol×K	273.00	Calculated Property
Cp,gas	506.06	J/mol×K	353.78	Calculated Property
Cp,gas	579.98	J/mol×K	434.56	Calculated Property
Cp,gas	647.06	J/mol×K	515.33	Calculated Property
Cp,gas	706.97	J/mol×K	596.11	Calculated Property
Cp,gas	759.36	J/mol×K	676.89	Calculated Property
Cp,gas	803.89	J/mol×K	757.67	Calculated Property
Cp,gas	840.23	J/mol×K	838.44	Calculated Property
Cp,gas	868.03	J/mol×K	919.22	Calculated Property
Cp,gas	886.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0010590; 0.0000284]	Pa×s	[436.73; 737.01]	Joback Predicted correlation
Equation			Y = exp(A + B/T + C·ln(T) + D·T^E) Y is η in Pa×s, T in K
Coefficient A			-1.57325e+01
Coefficient B			3.87906e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Comment			Liquid phase. Joback/Reid (1987), valid from Tf to 0.7·Tc.
Temperature range, min.			436.73
Temperature range, max.			737.01
η	0.0010590	Pa×s	436.73	Calculated Property
η	0.0005638	Pa×s	470.09	Calculated Property
η	0.0003263	Pa×s	503.46	Calculated Property
η	0.0002021	Pa×s	536.82	Calculated Property
η	0.0001324	Pa×s	570.19	Calculated Property
η	0.0000909	Pa×s	603.55	Calculated Property
η	0.0000649	Pa×s	636.92	Calculated Property
η	0.0000480	Pa×s	670.28	Calculated Property
η	0.0000364	Pa×s	703.64	Calculated Property
η	0.0000284	Pa×s	737.01	Calculated Property

Similar Compounds

Find more compounds similar to 2-deoxyglucitol, acetylated.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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