Chemical Properties of 1,3-Butanediol, dibenzoate

InChI

InChI=1S/C18H18O4/c1-14(22-18(20)16-10-6-3-7-11-16)12-13-21-17(19)15-8-4-2-5-9-15/h2-11,14H,12-13H2,1H3

InChI Key

HVWZDMVPWXVEBP-UHFFFAOYSA-N

Formula

C18H18O4

SMILES

CC(CCOC(=O)c1ccccc1)OC(=O)c1ccccc1

Molecular Weight¹

298.34

• 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

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	[305.18; 727.67]	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			-3.21480e+01
Coefficient B			1.45232e+00
Coefficient C			-8.31800e-04
Coefficient D			1.39300e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	305.18	J/mol×K	273.00	Calculated Property
Cp,gas	383.71	J/mol×K	353.78	Calculated Property
Cp,gas	453.32	J/mol×K	434.56	Calculated Property
Cp,gas	514.45	J/mol×K	515.33	Calculated Property
Cp,gas	567.52	J/mol×K	596.11	Calculated Property
Cp,gas	613.00	J/mol×K	676.89	Calculated Property
Cp,gas	651.31	J/mol×K	757.67	Calculated Property
Cp,gas	682.90	J/mol×K	838.44	Calculated Property
Cp,gas	708.21	J/mol×K	919.22	Calculated Property
Cp,gas	727.67	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0013586; 0.0000770]	Pa×s	[415.12; 706.34]	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			-1.35618e+01
Coefficient B			2.88942e+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.			415.12
Temperature range, max.			706.34
η	0.0013586	Pa×s	415.12	Calculated Property
η	0.0008213	Pa×s	447.48	Calculated Property
η	0.0005314	Pa×s	479.84	Calculated Property
η	0.0003632	Pa×s	512.19	Calculated Property
η	0.0002598	Pa×s	544.55	Calculated Property
η	0.0001929	Pa×s	576.91	Calculated Property
η	0.0001478	Pa×s	609.27	Calculated Property
η	0.0001164	Pa×s	641.62	Calculated Property
η	0.0000938	Pa×s	673.98	Calculated Property
η	0.0000770	Pa×s	706.34	Calculated Property

Similar Compounds

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

Sources

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

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