Chemical Properties of 1,7-bis(4-Hydroxy-3-methoxyphenyl)heptane-3,5-diyl diacetate (CAS 135308-88-2)

InChI

InChI=1S/C25H32O8/c1-16(26)32-20(9-5-18-7-11-22(28)24(13-18)30-3)15-21(33-17(2)27)10-6-19-8-12-23(29)25(14-19)31-4/h7-8,11-14,20-21,28-29H,5-6,9-10,15H2,1-4H3

InChI Key

DRDZHMFYPWLHJH-UHFFFAOYSA-N

Formula

C25H32O8

SMILES

COc1cc(CCC(CC(CCc2ccc(O)c(OC)c2)OC(C)=O)OC(C)=O)ccc1O

Molecular Weight¹

460.52

CAS

135308-88-2

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• 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
ΔfusH°	63.44	kJ/mol	Joback Calculated Property
ΔvapH°	164.43	kJ/mol	Relay (1.0) Calculated Property
log10WS	-3.70		Relay (1.0) Calculated Property
logPoct/wat	3.934		Crippen Calculated Property
McVol	353.950	ml/mol	McGowan Calculated Property
Inp	[3340.30; 3340.30]
Inp	3340.30		NIST
Inp	3340.30		NIST
Tboil	706.01	K	Relay (1.0) Calculated Property
Tfus	394.49	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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	[523.04; 1165.11]	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			2.15650e+01
Coefficient B			2.18708e+00
Coefficient C			-1.37244e-03
Coefficient D			3.28900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	523.04	J/mol×K	273.00	Calculated Property
Cp,gas	638.10	J/mol×K	353.78	Calculated Property
Cp,gas	739.79	J/mol×K	434.56	Calculated Property
Cp,gas	829.18	J/mol×K	515.33	Calculated Property
Cp,gas	907.28	J/mol×K	596.11	Calculated Property
Cp,gas	975.16	J/mol×K	676.89	Calculated Property
Cp,gas	1033.83	J/mol×K	757.67	Calculated Property
Cp,gas	1084.36	J/mol×K	838.44	Calculated Property
Cp,gas	1127.77	J/mol×K	919.22	Calculated Property
Cp,gas	1165.11	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000002; 1.8432074e-08]	Pa×s	[771.95; 991.41]	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			-2.66386e+01
Coefficient B			8.75358e+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.			771.95
Temperature range, max.			991.41
η	0.0000002	Pa×s	771.95	Calculated Property
η	0.0000002	Pa×s	796.33	Calculated Property
η	0.0000001	Pa×s	820.72	Calculated Property
η	8.4999562e-08	Pa×s	845.10	Calculated Property
η	6.3571464e-08	Pa×s	869.49	Calculated Property
η	4.8304823e-08	Pa×s	893.87	Calculated Property
η	3.7243736e-08	Pa×s	918.25	Calculated Property
η	2.9104413e-08	Pa×s	942.64	Calculated Property
η	2.3028484e-08	Pa×s	967.02	Calculated Property
η	1.8432074e-08	Pa×s	991.41	Calculated Property

Similar Compounds

Find more compounds similar to 1,7-bis(4-Hydroxy-3-methoxyphenyl)heptane-3,5-diyl diacetate.

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
• Joback Method
• McGowan Method
• NIST Webbook

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