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°	54.27	kJ/mol	Joback Calculated Property
ΔvapH°	112.42	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	1163.25	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	801.82	K	Relay (1.0) Calculated Property
Tfus	310.63	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
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

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[453.40; 1034.98]	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			4.00440e+01
Coefficient B			1.73914e+00
Coefficient C			-8.54200e-04
Coefficient D			1.10000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	453.40	J/mol×K	273.00	Calculated Property
Cp,gas	553.27	J/mol×K	353.78	Calculated Property
Cp,gas	643.52	J/mol×K	434.56	Calculated Property
Cp,gas	724.49	J/mol×K	515.33	Calculated Property
Cp,gas	796.53	J/mol×K	596.11	Calculated Property
Cp,gas	859.99	J/mol×K	676.89	Calculated Property
Cp,gas	915.22	J/mol×K	757.67	Calculated Property
Cp,gas	962.56	J/mol×K	838.44	Calculated Property
Cp,gas	1002.37	J/mol×K	919.22	Calculated Property
Cp,gas	1034.98	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0012159; 0.0000173]	Pa×s	[434.37; 722.03]	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			-1.73859e+01
Coefficient B			4.63633e+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.			434.37
Temperature range, max.			722.03
η	0.0012159	Pa×s	434.37	Calculated Property
η	0.0005851	Pa×s	466.33	Calculated Property
η	0.0003092	Pa×s	498.29	Calculated Property
η	0.0001765	Pa×s	530.26	Calculated Property
η	0.0001073	Pa×s	562.22	Calculated Property
η	0.0000689	Pa×s	594.18	Calculated Property
η	0.0000463	Pa×s	626.14	Calculated Property
η	0.0000323	Pa×s	658.10	Calculated Property
η	0.0000233	Pa×s	690.07	Calculated Property
η	0.0000173	Pa×s	722.03	Calculated Property

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

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
These property values are available through the Cheméo API. A free account gives you an access key.