Chemical Properties of 1,3-Propanediol dibenzoate (CAS 2451-86-7)

InChI

InChI=1S/C17H16O4/c18-16(14-8-3-1-4-9-14)20-12-7-13-21-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

InChI Key

SSEOOCRUUJYCKA-UHFFFAOYSA-N

Formula

C17H16O4

SMILES

O=C(OCCCOC(=O)c1ccccc1)c1ccccc1

Molecular Weight¹

284.31

CAS

2451-86-7

Other Names

• Trimethyleneglycol, dibenzoate
• Benzoflex S-432
• TMETB

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• 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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[284.28; 675.54]	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			-2.95570e+01
Coefficient B			1.35140e+00
Coefficient C			-7.74200e-04
Coefficient D			1.27900e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	284.28	J/mol×K	273.00	Calculated Property
Cp,gas	357.30	J/mol×K	353.78	Calculated Property
Cp,gas	422.00	J/mol×K	434.56	Calculated Property
Cp,gas	478.77	J/mol×K	515.33	Calculated Property
Cp,gas	528.01	J/mol×K	596.11	Calculated Property
Cp,gas	570.14	J/mol×K	676.89	Calculated Property
Cp,gas	605.55	J/mol×K	757.67	Calculated Property
Cp,gas	634.65	J/mol×K	838.44	Calculated Property
Cp,gas	657.85	J/mol×K	919.22	Calculated Property
Cp,gas	675.54	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012388; 0.0000930]	Pa×s	[418.85; 690.45]	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			-1.32769e+01
Coefficient B			2.75744e+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.			418.85
Temperature range, max.			690.45
η	0.0012388	Pa×s	418.85	Calculated Property
η	0.0007959	Pa×s	449.03	Calculated Property
η	0.0005406	Pa×s	479.21	Calculated Property
η	0.0003845	Pa×s	509.38	Calculated Property
η	0.0002840	Pa×s	539.56	Calculated Property
η	0.0002167	Pa×s	569.74	Calculated Property
η	0.0001699	Pa×s	599.92	Calculated Property
η	0.0001363	Pa×s	630.10	Calculated Property
η	0.0001116	Pa×s	660.28	Calculated Property
η	0.0000930	Pa×s	690.45	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Propanediol dibenzoate.

Sources

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

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