Chemical Properties of Paraldehyde (CAS 123-63-7)

InChI

InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3

InChI Key

SQYNKIJPMDEDEG-UHFFFAOYSA-N

Formula

C6H12O3

SMILES

CC1OC(C)OC(C)O1

Molecular Weight¹

132.16

CAS

123-63-7

Other Names

• 1,3,5-trimethyl-2,4,6-trioxane
• 1,3,5-trioxane, 2,4,6-trimethyl-
• 2,4,6-Trimethyl-1,3,5-trioxaan
• 2,4,6-Trimethyl-1,3,5-trioxan
• 2,4,6-Trimetil-1,3,5-triossano
• 2,4,6-trimethyl-1,3,5-trioxacyclohexane
• 2,4,6-trimethyl-1,3,5-trioxane
• 2,4,6-trimethyl-s-trioxane
• Acetaldehyde trimer
• NSC 9799
• PCHO
• Paraldehyd
• Paraldeide
• Rcra waste number U182
• Triacetaldehyde
• Trimethyl trioxane
• UN 1264
• acetaldehyde, trimer
• elaldehyde
• paraacetaldehyde
• paracetaldehyde
• paral
• s-trimethyltrioxymethylene
• s-trioxane, 2,4,6-trimethyl-

• Δ_cH°_liquid : Standard liquid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,liquid : Liquid phase heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_liquid : Liquid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_fusH : Enthalpy of fusion at a given temperature (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (kJ/mol).
• IE : Ionization energy (eV).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor pressure (kPa).
• n₀ : Refractive Index.
• I_np : Non-polar retention indices.
• I : Polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_gas : Molar entropy at standard conditions (J/mol×K).
• S°_liquid : Liquid phase molar entropy at standard conditions (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• T_triple : Triple Point Temperature (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°liquid	[-3394.20; -3389.00]	kJ/mol
ΔcH°liquid	-3394.20 ± 2.60	kJ/mol	NIST
ΔcH°liquid	-3389.00	kJ/mol	NIST
ΔcH°liquid	-3390.00 ± 2.00	kJ/mol	NIST
ΔfH°gas	-636.00 ± 3.00	kJ/mol	NIST
ΔfH°liquid	-681.80 ± 2.60	kJ/mol	NIST
ΔfusH°	29.21	kJ/mol	Joback Calculated Property
ΔvapH°	[41.00; 45.80]	kJ/mol
ΔvapH°	45.80	kJ/mol	NIST
ΔvapH°	41.00 ± 0.40	kJ/mol	NIST
IE	9.65	eV	Relay (1.0) Calculated Property
logPoct/wat	1.088		Crippen Calculated Property
McVol	102.150	ml/mol	McGowan Calculated Property
Inp	[729.00; 786.00]
Inp	755.00		NIST
Inp	729.00		NIST
Inp	734.00		NIST
Inp	786.00		NIST
Inp	781.00		NIST
Inp	776.00		NIST
Inp	763.00		NIST
Inp	767.00		NIST
Inp	767.00		NIST
Inp	771.00		NIST
Inp	786.00		NIST
I	[1069.00; 1070.00]
I	1070.00		NIST
I	1069.00		NIST
I	1069.00		NIST
I	1069.00		NIST
I	1070.00		NIST
S°gas	374.40 ± 5.00	J/mol×K	NIST
S°liquid	289.40	J/mol×K	NIST
Tboil	[395.00; 401.15]	K
Tboil	397.15	K	NIST
Tboil	Outlier 401.15 ± 0.50	K	NIST
Tboil	397.15 ± 1.00	K	NIST
Tboil	395.00 ± 1.00	K	NIST
Tboil	397.20 ± 1.50	K	NIST
Tboil	396.50 ± 1.00	K	NIST
Tc	563.00 ± 4.00	K	NIST
Tfus	[284.15; 286.00]	K
Tfus	285.75	K	NIST
Tfus	284.15 ± 1.00	K	NIST
Tfus	285.65 ± 0.20	K	NIST
Tfus	286.00 ± 0.50	K	NIST
Tfus	285.70 ± 0.10	K	NIST
Ttriple	285.70 ± 0.10	K	NIST

Cheméo can also estimate Critical Pressure, Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Log10 of Water solubility in mol/l for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[223.65; 300.92]	J/mol×K	[427.94; 632.32]
Cp,gas	223.65	J/mol×K	427.94	Joback Calculated Property
Cp,gas	237.98	J/mol×K	462.00	Joback Calculated Property
Cp,gas	251.74	J/mol×K	496.07	Joback Calculated Property
Cp,gas	264.91	J/mol×K	530.13	Joback Calculated Property
Cp,gas	277.50	J/mol×K	564.19	Joback Calculated Property
Cp,gas	289.51	J/mol×K	598.25	Joback Calculated Property
Cp,gas	300.92	J/mol×K	632.32	Joback Calculated Property
Cp,liquid	[250.20; 257.30]	J/mol×K	[298.00; 306.60]
Cp,liquid	250.20	J/mol×K	298.00	NIST
Cp,liquid	257.30	J/mol×K	298.15	NIST
Cp,liquid	254.00	J/mol×K	306.60	NIST
η	[0.0009070; 0.0013740]	Pa×s	[288.15; 308.15]
η	0.0013740	Pa×s	288.15	Densities and Viscosities of Binary Mixtures of Paraldehyde + Propylene Carbonate at (288.15, 293.15, 298.15, 303.15, and 308.15) K
η	0.0012240	Pa×s	293.15	Densities and Viscosities of Binary Mixtures of Paraldehyde + Propylene Carbonate at (288.15, 293.15, 298.15, 303.15, and 308.15) K
η	0.0011070	Pa×s	298.15	Molecular interactions in (2,4,6-trimethyl-1,3,5-trioxane + n-alkyl acetates) at T=(298.15, 303.15, and 308.15) K
η	0.0011070	Pa×s	298.15	Excess Molar Volumes and Viscosity Deviations of Binary Mixtures of 2,4,6-Trimethyl-1,3,5-trioxane + Ethanol, 1-Propanol, and 1-Butanol at (298.15, 303.15, and 308.15) K
η	0.0011070	Pa×s	298.15	Densities and Viscosities of Binary Mixtures of Paraldehyde + Propylene Carbonate at (288.15, 293.15, 298.15, 303.15, and 308.15) K
η	0.0010010	Pa×s	303.15	Molecular interactions in (2,4,6-trimethyl-1,3,5-trioxane + n-alkyl acetates) at T=(298.15, 303.15, and 308.15) K
η	0.0010010	Pa×s	303.15	Excess Molar Volumes and Viscosity Deviations of Binary Mixtures of 2,4,6-Trimethyl-1,3,5-trioxane + Ethanol, 1-Propanol, and 1-Butanol at (298.15, 303.15, and 308.15) K
η	0.0010010	Pa×s	303.15	Densities and Viscosities of Binary Mixtures of Paraldehyde + Propylene Carbonate at (288.15, 293.15, 298.15, 303.15, and 308.15) K
η	0.0009070	Pa×s	308.15	Molecular interactions in (2,4,6-trimethyl-1,3,5-trioxane + n-alkyl acetates) at T=(298.15, 303.15, and 308.15) K
η	0.0009070	Pa×s	308.15	Excess Molar Volumes and Viscosity Deviations of Binary Mixtures of 2,4,6-Trimethyl-1,3,5-trioxane + Ethanol, 1-Propanol, and 1-Butanol at (298.15, 303.15, and 308.15) K
η	0.0009070	Pa×s	308.15	Densities and Viscosities of Binary Mixtures of Paraldehyde + Propylene Carbonate at (288.15, 293.15, 298.15, 303.15, and 308.15) K
ΔfusH	[0.26; 13.52]	kJ/mol	[142.70; 285.70]
ΔfusH	0.26	kJ/mol	142.70	NIST
ΔfusH	0.77	kJ/mol	147.50	NIST
ΔfusH	13.52	kJ/mol	285.70	NIST
ΔfusH	13.52	kJ/mol	285.70	NIST
ΔvapH	41.50	kJ/mol	359.50	NIST
n0	1.40290		298.15	Viscosities, Ultrasonic Velocities at (288.15 and 298.15) K, and Refractive Indices at (298.15) K of Binary Mixtures of 2,4,6-Trimethyl-1,3,5-trioxane with Dimethyl Carbonate, Diethyl Carbonate, and Propylene Carbonate
ΔfusS	[1.81; 47.32]	J/mol×K	[142.70; 285.70]
ΔfusS	1.81	J/mol×K	142.70	NIST
ΔfusS	5.24	J/mol×K	147.50	NIST
ΔfusS	47.32	J/mol×K	285.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.68; 202.63]	kPa	[285.75; 421.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.47084e+01
Coefficient B			-3.38746e+03
Coefficient C			-6.14290e+01
Temperature range, min.			285.75
Temperature range, max.			421.91
Pvap	0.68	kPa	285.75	Calculated Property
Pvap	1.75	kPa	300.88	Calculated Property
Pvap	4.06	kPa	316.01	Calculated Property
Pvap	8.57	kPa	331.14	Calculated Property
Pvap	16.71	kPa	346.27	Calculated Property
Pvap	30.44	kPa	361.39	Calculated Property
Pvap	52.34	kPa	376.52	Calculated Property
Pvap	85.66	kPa	391.65	Calculated Property
Pvap	134.25	kPa	406.78	Calculated Property
Pvap	202.63	kPa	421.91	Calculated Property

Similar Compounds

Find more compounds similar to Paraldehyde.

Mixtures

• Paraldehyde + Acetic acid, methyl ester
• Paraldehyde + Ethyl Acetate
• Paraldehyde + Acetic acid, butyl ester
• Paraldehyde + Carbonic acid, dimethyl ester
• Diethyl carbonate + Paraldehyde
• Paraldehyde + 1,3-Dioxolan-2-one, 4-methyl-
• Paraldehyde + Ethanol
• Paraldehyde + 1-Propanol
• Paraldehyde + 1-Butanol

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• Molecular interactions in (2,4,6-trimethyl-1,3,5-trioxane + n-alkyl acetates) at T=(298.15, 303.15, and 308.15) K
• Excess Molar Volumes and Viscosity Deviations of Binary Mixtures of 2,4,6-Trimethyl-1,3,5-trioxane + Ethanol, 1-Propanol, and 1-Butanol at (298.15, 303.15, and 308.15) K
• Densities and Viscosities of Binary Mixtures of Paraldehyde + Propylene Carbonate at (288.15, 293.15, 298.15, 303.15, and 308.15) K
• Viscosities, Ultrasonic Velocities at (288.15 and 298.15) K, and Refractive Indices at (298.15) K of Binary Mixtures of 2,4,6-Trimethyl-1,3,5-trioxane with Dimethyl Carbonate, Diethyl Carbonate, and Propylene Carbonate
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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