Chemical Properties of cyclohexapentylose (CAS 10016-20-3)

InChI

InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7?,8?,9?,10?,11?,12?,13?,14?,15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27-,28-,29-,30?,31-,32?,33-,34-,35-,36-/m0/s1

InChI Key

HFHDHCJBZVLPGP-OQDZSFIYSA-N

Formula

C36H60O30

SMILES

OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O

Molecular Weight¹

972.84

CAS

10016-20-3

Other Names

• .alpha.-cyclodextrin
• cyclohexaamylose
• «alpha»-Cyclodextrin

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, 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,solid	[1074.60; 1502.70]	J/mol×K	[288.15; 358.15]
Cp,solid	1074.60	J/mol×K	288.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1113.20	J/mol×K	293.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1153.00	J/mol×K	298.15	NIST
Cp,solid	1150.00	J/mol×K	298.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1164.10	J/mol×K	303.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1201.50	J/mol×K	308.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1212.60	J/mol×K	313.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1230.20	J/mol×K	318.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1259.30	J/mol×K	323.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1282.60	J/mol×K	328.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1305.30	J/mol×K	333.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1335.30	J/mol×K	338.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1364.60	J/mol×K	343.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1401.60	J/mol×K	348.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1442.60	J/mol×K	353.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
Cp,solid	1502.70	J/mol×K	358.15	Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[987.80; 2495.62]	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			-4.93840e+01
Coefficient B			4.24500e+00
Coefficient C			-1.60780e-03
Coefficient D			-9.22000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	987.80	J/mol×K	273.00	Calculated Property
Cp,gas	1247.09	J/mol×K	353.78	Calculated Property
Cp,gas	1484.12	J/mol×K	434.56	Calculated Property
Cp,gas	1698.61	J/mol×K	515.33	Calculated Property
Cp,gas	1890.25	J/mol×K	596.11	Calculated Property
Cp,gas	2058.76	J/mol×K	676.89	Calculated Property
Cp,gas	2203.84	J/mol×K	757.67	Calculated Property
Cp,gas	2325.20	J/mol×K	838.44	Calculated Property
Cp,gas	2422.56	J/mol×K	919.22	Calculated Property
Cp,gas	2495.62	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to cyclohexapentylose.

Mixtures

• cyclohexapentylose + Water + etodolac
• cyclohexapentylose + Octanoic acid + Water
• cyclohexapentylose + Water
• cyclohexapentylose + Procaine, hydrochloride + Water
• cyclohexapentylose + Water + 5-methyl-N-(4-(trifluoromethyl)phenyl)-4-isoxazolecarboxamide
• cyclohexapentylose + Benzenesulfonamide, 4-amino-N-2-thiazolyl- + Water

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Measurement and correlation of solubilities of the poorlywater-soluble pharmaceutical compound etodolac by addition of co-solvents
• Temperature dependence of the heat capacities in the solid state of 18 mono-, di-, and poly-saccharides
• Thermodynamic studies of drug - .alpha.-cyclodextrin interactions in water at 298.15 K: Procaine hydrochloride/lidocaine hydrochloride/tetracaine hydrochloride/ranitidine hydrochloride + .alpha.-cyclodextrin + H2O systems
• Enthalpy of solution of alpha- and beta-cyclodextrin in water and in some organic solvents
• Limiting diffusion coefficients of sodium octanoate, and octanoic acid in aqueous solutions without and with .alpha.-cyclodextrin
• .alpha.-Cyclodextrin - Water binary system. New data on dehydration of .alpha.-cyclodextrin hexahydrate
• A volumetric approach: Interactions of some local anesthetical drugs with alpha-cyclodextrin in aqueous solutions at 298.15 K
• Effect of presence of alpha-cyclodextrin and beta-cyclodextrin on solution behavior of sulfathiazole at different temperatures: Thermodynamic and spectroscopic studies
• Effect of different excipients on aqueous solubility of leflunomide.Thermodynamic study
• Binary Mutual Diffusion Coefficients of Aqueous Solutions of r-Cyclodextrin, 2-Hydroxypropyl-r-cyclodextrin, and 2-Hydroxypropyl-a-cyclodextrin at Temperatures from (298.15 to 312.15) K
• Activity Coefficient Studies in Ternary Aqueous Solutions at 298.15 K: H2O + r-Cyclodextrin + Potassium Acetate and H2O + 18-Crown-6 + Hydroquinone Systems
• Joback Method
• McGowan Method
• NIST Webbook

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