Chemical Properties of Myo-inositol, hexaacetate (CAS 1254-38-2)

InChI

InChI=1S/C18H24O12/c1-7(19)25-13-14(26-8(2)20)16(28-10(4)22)18(30-12(6)24)17(29-11(5)23)15(13)27-9(3)21/h13-18H,1-6H3

InChI Key

SQUHHTBVTRBESD-UHFFFAOYSA-N

Formula

C18H24O12

SMILES

CC(=O)OC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Molecular Weight¹

432.38

CAS

1254-38-2

Other Names

• Inositol, hexaacetate, myo-
• Mesoinositol hexaacetate
• Hexakis-O-acetyl-myo-inositol
• meso-inositol, acetylated

• 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	0.8737		Relay (1.0) Calculated Property
ΔfH°gas	-2285.43	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	65.78	kJ/mol	Joback Calculated Property
ΔvapH°	133.42	kJ/mol	Relay (1.0) Calculated Property
IE	9.17	eV	Relay (1.0) Calculated Property
log10WS	-1.20		Relay (1.0) Calculated Property
logPoct/wat	-0.410		Crippen Calculated Property
McVol	298.260	ml/mol	McGowan Calculated Property
Pc	1208.99	kPa	Joback Calculated Property
Inp	[2043.60; 2043.60]
Inp	2043.60		NIST
Inp	2043.60		NIST
Tboil	608.47	K	Relay (1.0) Calculated Property
Tc	815.73	K	Relay (1.0) Calculated Property
Tfus	378.68	K	Relay (1.0) Calculated Property
Vc	1.093	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	[458.56; 1014.99]	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			1.03070e+02
Coefficient B			1.37472e+00
Coefficient C			-1.91800e-04
Coefficient D			-2.71000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	458.56	J/mol×K	273.00	Calculated Property
Cp,gas	553.41	J/mol×K	353.78	Calculated Property
Cp,gas	642.00	J/mol×K	434.56	Calculated Property
Cp,gas	723.48	J/mol×K	515.33	Calculated Property
Cp,gas	796.99	J/mol×K	596.11	Calculated Property
Cp,gas	861.68	J/mol×K	676.89	Calculated Property
Cp,gas	916.67	J/mol×K	757.67	Calculated Property
Cp,gas	961.13	J/mol×K	838.44	Calculated Property
Cp,gas	994.19	J/mol×K	919.22	Calculated Property
Cp,gas	1014.99	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0004642; 0.0000552]	Pa×s	[532.78; 821.42]	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			-1.37367e+01
Coefficient B			3.22946e+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.			532.78
Temperature range, max.			821.42
η	0.0004642	Pa×s	532.78	Calculated Property
η	0.0003290	Pa×s	564.85	Calculated Property
η	0.0002420	Pa×s	596.92	Calculated Property
η	0.0001837	Pa×s	628.99	Calculated Property
η	0.0001432	Pa×s	661.07	Calculated Property
η	0.0001142	Pa×s	693.14	Calculated Property
η	0.0000929	Pa×s	725.21	Calculated Property
η	0.0000770	Pa×s	757.28	Calculated Property
η	0.0000647	Pa×s	789.35	Calculated Property
η	0.0000552	Pa×s	821.42	Calculated Property

Similar Compounds

Find more compounds similar to Myo-inositol, hexaacetate.

Sources

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

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