Chemical Properties of 1,3-Propanediol, diacetate

InChI

InChI=1S/C7H12O4/c1-6(8)10-4-3-5-11-7(2)9/h3-5H2,1-2H3

InChI Key

DSVGICPKBRQDDX-UHFFFAOYSA-N

Formula

C7H12O4

SMILES

CC(=O)OCCCOC(C)=O

Molecular Weight¹

160.17

Other Names

• Trimethylene acetate
• 1,3-Diacetoxypropane
• 1,3-Propylene diacetate
• 1,3-Propylene glycol diacetate
• Diacetate of 1,3-propanediol

• 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.
• I : 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	0.5834		Relay (1.0) Calculated Property
ΔfG°	-612.68	kJ/mol	Joback Calculated Property
ΔfH°gas	-827.63	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	22.62	kJ/mol	Joback Calculated Property
ΔvapH°	63.22	kJ/mol	Relay (1.0) Calculated Property
IE	9.72	eV	Relay (1.0) Calculated Property
log10WS	-0.87		Relay (1.0) Calculated Property
logPoct/wat	0.503		Crippen Calculated Property
McVol	124.370	ml/mol	McGowan Calculated Property
Pc	2829.33	kPa	Joback Calculated Property
Inp	[1089.00; 1089.00]
Inp	1089.00		NIST
Inp	1089.00		NIST
I	[1650.00; 1660.00]
I	1660.00		NIST
I	1655.00		NIST
I	1650.00		NIST
I	1650.00		NIST
I	1660.00		NIST
Tboil	[482.50; 482.70]	K
Tboil	482.70	K	NIST
Tboil	482.50 ± 0.50	K	NIST
Tc	643.38	K	Relay (1.0) Calculated Property
Tfus	267.58	K	Relay (1.0) Calculated Property
Vc	0.489	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[271.06; 330.10]	J/mol×K	[476.20; 655.96]
Cp,gas	271.06	J/mol×K	476.20	Joback Calculated Property
Cp,gas	281.96	J/mol×K	506.16	Joback Calculated Property
Cp,gas	292.44	J/mol×K	536.12	Joback Calculated Property
Cp,gas	302.51	J/mol×K	566.08	Joback Calculated Property
Cp,gas	312.14	J/mol×K	596.04	Joback Calculated Property
Cp,gas	321.34	J/mol×K	626.00	Joback Calculated Property
Cp,gas	330.10	J/mol×K	655.96	Joback Calculated Property
η	[0.0002204; 0.0055821]	Pa×s	[253.31; 476.20]
η	0.0055821	Pa×s	253.31	Joback Calculated Property
η	0.0023083	Pa×s	290.46	Joback Calculated Property
η	0.0011661	Pa×s	327.61	Joback Calculated Property
η	0.0006770	Pa×s	364.75	Joback Calculated Property
η	0.0004346	Pa×s	401.90	Joback Calculated Property
η	0.0003008	Pa×s	439.05	Joback Calculated Property
η	0.0002204	Pa×s	476.20	Joback Calculated Property

Similar Compounds

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

Sources

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

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