Chemical Properties of 1,3-Dioctanoin

InChI

InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-15-17(20)16-24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3

InChI Key

DMBAVJVECSKEPF-UHFFFAOYSA-N

Formula

C19H36O5

SMILES

CCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC

Molecular Weight¹

344.49

Other Names

• 2-hydroxypropane-1,3-diyl dioctanoate
• glycerol 1,3-dicaprylate
• octanoic acid, 1,1'-(2-hydroxy-1,3-propanediyl) ester

• 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).
• P_vap : Vapor 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	1.1536		Relay (1.0) Calculated Property
ΔfH°gas	-1240.46	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	51.10	kJ/mol	Joback Calculated Property
ΔvapH°	111.67	kJ/mol	Relay (1.0) Calculated Property
IE	9.84	eV	Relay (1.0) Calculated Property
log10WS	-4.27		Relay (1.0) Calculated Property
logPoct/wat	4.155		Crippen Calculated Property
McVol	299.320	ml/mol	McGowan Calculated Property
Pc	1231.15	kPa	Joback Calculated Property
Inp	[2375.70; 2375.70]
Inp	2375.70		NIST
Inp	2375.70		NIST
Tboil	631.46	K	Relay (1.0) Calculated Property
Tc	800.76	K	Relay (1.0) Calculated Property
Tfus	312.58	K	Relay (1.0) Calculated Property
Vc	1.155	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.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[979.17; 1060.34]	J/mol×K	[878.44; 1075.60]
Cp,gas	979.17	J/mol×K	878.44	Joback Calculated Property
Cp,gas	995.44	J/mol×K	911.30	Joback Calculated Property
Cp,gas	1010.59	J/mol×K	944.16	Joback Calculated Property
Cp,gas	1024.63	J/mol×K	977.02	Joback Calculated Property
Cp,gas	1037.59	J/mol×K	1009.88	Joback Calculated Property
Cp,gas	1049.49	J/mol×K	1042.74	Joback Calculated Property
Cp,gas	1060.34	J/mol×K	1075.60	Joback Calculated Property
η	[0.0000083; 0.0004866]	Pa×s	[494.03; 878.44]
η	0.0004866	Pa×s	494.03	Joback Calculated Property
η	0.0001674	Pa×s	558.10	Joback Calculated Property
η	0.0000717	Pa×s	622.17	Joback Calculated Property
η	0.0000360	Pa×s	686.23	Joback Calculated Property
η	0.0000203	Pa×s	750.30	Joback Calculated Property
η	0.0000126	Pa×s	814.37	Joback Calculated Property
η	0.0000083	Pa×s	878.44	Joback Calculated Property
Pvap	[1.10; 13.20]	kPa	[511.93; 567.73]
Pvap	1.10	kPa	511.93	Boiling Points of Short-Chain Partial Acylglycerols and Tocopherols at Low Pressures by the Differential Scanning Calorimetry Technique
Pvap	1.50	kPa	517.23	Boiling Points of Short-Chain Partial Acylglycerols and Tocopherols at Low Pressures by the Differential Scanning Calorimetry Technique
Pvap	2.50	kPa	529.42	Boiling Points of Short-Chain Partial Acylglycerols and Tocopherols at Low Pressures by the Differential Scanning Calorimetry Technique
Pvap	3.10	kPa	533.36	Boiling Points of Short-Chain Partial Acylglycerols and Tocopherols at Low Pressures by the Differential Scanning Calorimetry Technique
Pvap	3.60	kPa	538.14	Boiling Points of Short-Chain Partial Acylglycerols and Tocopherols at Low Pressures by the Differential Scanning Calorimetry Technique
Pvap	4.30	kPa	541.18	Boiling Points of Short-Chain Partial Acylglycerols and Tocopherols at Low Pressures by the Differential Scanning Calorimetry Technique
Pvap	6.80	kPa	552.59	Boiling Points of Short-Chain Partial Acylglycerols and Tocopherols at Low Pressures by the Differential Scanning Calorimetry Technique
Pvap	10.10	kPa	560.35	Boiling Points of Short-Chain Partial Acylglycerols and Tocopherols at Low Pressures by the Differential Scanning Calorimetry Technique
Pvap	13.20	kPa	567.73	Boiling Points of Short-Chain Partial Acylglycerols and Tocopherols at Low Pressures by the Differential Scanning Calorimetry Technique

Similar Compounds

Find more compounds similar to 1,3-Dioctanoin.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Boiling Points of Short-Chain Partial Acylglycerols and Tocopherols at Low Pressures by the Differential Scanning Calorimetry Technique
• Joback Method
• McGowan Method
• NIST Webbook

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