Chemical Properties of Pentaerythritol (CAS 115-77-5)

InChI

InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

InChI Key

WXZMFSXDPGVJKK-UHFFFAOYSA-N

Formula

C5H12O4

SMILES

OCC(CO)(CO)CO

Molecular Weight¹

136.15

CAS

115-77-5

Other Names

• 1,1,1-Tris(hydroxymethyl)ethanol
• 1,3-Propanediol, 2,2-bis(hydroxymethyl)-
• 2,2-bis(hydroxymethyl)-1,3-propanediol
• Auxenutril
• Auxinutril
• Charmor PM 15
• Hercules Mono-PE
• Hercules P6
• Maxinutril
• Metab-Auxil
• Methane tetramethylol
• Methane, tetrakis(hydroxymethyl)-,
• Monopentaerythritol
• Monopentek
• NSC 8100
• PE 200
• PETP
• Penetek
• Pentaertyhritol
• Pentaerythrite
• Pentek
• THME
• Tetrahydroxymethylmethane
• Tetrakis(hydroxymethyl)methane
• Tetramethylolmethane
• tetramethylol methane

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• C_p,solid : Solid phase 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_fH°_solid : Solid 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_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• Δ_subH : Enthalpy of sublimation at a given temperature (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).
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• S°_{solid,1 bar} : Solid 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.9456		Relay (1.0) Calculated Property
ΔcH°solid	-2762.00 ± 2.80	kJ/mol	NIST
ΔfG°	-553.22	kJ/mol	Joback Calculated Property
ΔfH°gas	-682.34	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-920.50 ± 2.80	kJ/mol	NIST
ΔfusH°	17.64	kJ/mol	Joback Calculated Property
ΔsubH°	163.00	kJ/mol	NIST
ΔvapH°	101.24	kJ/mol	Relay (1.0) Calculated Property
IE	10.13	eV	Relay (1.0) Calculated Property
log10WS	-0.44		Aq. Solubility Prediction
logPoct/wat	-2.058		Crippen Calculated Property
McVol	104.790	ml/mol	McGowan Calculated Property
Pc	5818.28	kPa	Joback Calculated Property
S°solid,1 bar	198.07	J/mol×K	NIST
Tboil	633.66	K	Relay (1.0) Calculated Property
Tc	862.79	K	Relay (1.0) Calculated Property
Tfus	[529.00; 538.70]	K
Tfus	532.77	K	Aq. Solubility Prediction
Tfus	531.20 ± 1.20	K	NIST
Tfus	531.00 ± 3.00	K	NIST
Tfus	529.00 ± 2.00	K	NIST
Tfus	538.70 ± 0.10	K	NIST
Tfus	538.70 ± 0.10	K	NIST
Ttriple	454.55	K	Experimental study on the thermal storage performance and non-isothermal crystallization kinetics of pentaerythritol blended with low melting metal
Vc	0.349	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	[188.40; 254.40]	J/mol×K	[298.15; 373.20]
Cp,solid	190.41	J/mol×K	298.15	NIST
Cp,solid	188.40	J/mol×K	298.98	NIST
Cp,solid	254.40	J/mol×K	373.20	NIST
ΔfusH	[4.60; 43.93]	kJ/mol	[460.40; 538.70]
ΔfusH	43.93	kJ/mol	460.40	NIST
ΔfusH	4.60	kJ/mol	513.20	NIST
ΔfusH	5.30	kJ/mol	532.30	NIST
ΔfusH	7.11	kJ/mol	538.70	NIST
ΔfusH	7.11	kJ/mol	538.70	NIST
ΔsubH	[131.30; 161.00]	kJ/mol	[393.50; 436.50]
ΔsubH	143.90 ± 0.80	kJ/mol	393.50	NIST
ΔsubH	131.30 ± 6.60	kJ/mol	403.00	NIST
ΔsubH	161.00 ± 1.00	kJ/mol	436.50	NIST
ΔfusS	[13.20; 95.40]	J/mol×K	[460.40; 538.70]
ΔfusS	95.40	J/mol×K	460.40	NIST
ΔfusS	13.20	J/mol×K	538.70	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[160.10; 353.43]	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			-4.96600e+00
Coefficient B			7.40600e-01
Coefficient C			-5.41600e-04
Coefficient D			1.59400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	160.10	J/mol×K	273.00	Calculated Property
Cp,gas	196.31	J/mol×K	353.78	Calculated Property
Cp,gas	227.67	J/mol×K	434.56	Calculated Property
Cp,gas	254.67	J/mol×K	515.33	Calculated Property
Cp,gas	277.82	J/mol×K	596.11	Calculated Property
Cp,gas	297.62	J/mol×K	676.89	Calculated Property
Cp,gas	314.58	J/mol×K	757.67	Calculated Property
Cp,gas	329.20	J/mol×K	838.44	Calculated Property
Cp,gas	341.98	J/mol×K	919.22	Calculated Property
Cp,gas	353.43	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0000372; 0.0000090]	Pa×s	[533.56; 590.10]	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			-2.50053e+01
Coefficient B			7.90014e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			533.56
Temperature range, max.			590.10
η	0.0000372	Pa×s	533.56	Calculated Property
η	0.0000313	Pa×s	539.84	Calculated Property
η	0.0000265	Pa×s	546.13	Calculated Property
η	0.0000225	Pa×s	552.41	Calculated Property
η	0.0000191	Pa×s	558.69	Calculated Property
η	0.0000163	Pa×s	564.97	Calculated Property
η	0.0000140	Pa×s	571.26	Calculated Property
η	0.0000121	Pa×s	577.54	Calculated Property
η	0.0000104	Pa×s	583.82	Calculated Property
η	0.0000090	Pa×s	590.10	Calculated Property

Similar Compounds

Find more compounds similar to Pentaerythritol.

Mixtures

• Pentaerythritol + Water
• sodium chloride + Pentaerythritol + Water
• Magnesium chloride + Pentaerythritol + Water

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Partial molar volumes of organic solutes in water. XVI. Selected aliphatic hydroxyderivatives(aq) at T =(298 to 573) K and at pressures up to 30 MPa
• Densimetric and ultrasonic characterization of pentaerythritol in water and in aqueous NaCl and MgCl2 solutions at different temperatures
• Experimental study on the thermal storage performance and non-isothermal crystallization kinetics of pentaerythritol blended with low melting metal
• Partial Molar Isentropic Compressions and Partial Molar Volumes of Selected Branched Aliphatic Alcohols at Infinite Dilution in Water at Temperatures from T = (278 to 318) K and Atmospheric Pressure
• Joback Method
• Aqueous Solubility Prediction Method
• McGowan Method
• NIST Webbook

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