Chemical Properties of Neopentyl glycol (CAS 126-30-7)

InChI

InChI=1S/C5H12O2/c1-5(2,3-6)4-7/h6-7H,3-4H2,1-2H3

InChI Key

SLCVBVWXLSEKPL-UHFFFAOYSA-N

Formula

C5H12O2

SMILES

CC(C)(CO)CO

Molecular Weight¹

104.15

CAS

126-30-7

Other Names

• 1,3-Dihydroxy-2,2-dimethylpropane
• 1,3-propanediol, 2,2-dimethyl-
• 2,2-Dimethyl-1,3-dihydroxypropane
• 2,2-Dimethylpropane-1,3-diol
• 2,2-Dimethyltrimethylene glycol
• 2,2-dimethyl-1,3-propanediol
• Dimethylolpropane
• Dimethyltrimethylene glycol
• Hydroxypivalyl alcohol
• NPG
• NPG Glycol
• NSC 55836
• Neol
• Neopentanediol
• Neopentylene glycol

• 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_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• Δ_vapH : Enthalpy of vaporization at a given temperature (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_sub : Sublimation pressure (kPa).
• P_vap : Vapor pressure (kPa).
• I_np : Non-polar retention indices.
• Δ_fusS : Entropy of fusion at a given temperature (J/mol×K).
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• λ_solid : Solid thermal conductivity (W/m×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	0.6865		Relay (1.0) Calculated Property
ΔcH°solid	-3131.30 ± 4.30	kJ/mol	NIST
ΔfG°	-279.58	kJ/mol	Joback Calculated Property
ΔfH°gas	-461.77	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-551.00 ± 4.20	kJ/mol	NIST
ΔfusH°	12.24	kJ/mol	Heat capacity measurement of organic thermal energy storage materials
ΔvapH°	76.37	kJ/mol	Relay (1.0) Calculated Property
IE	9.89	eV	Relay (1.0) Calculated Property
log10WS	-0.33		Relay (1.0) Calculated Property
logPoct/wat	-0.003		Crippen Calculated Property
McVol	93.050	ml/mol	McGowan Calculated Property
Pc	4474.22	kPa	Joback Calculated Property
Inp	895.00		NIST
Tboil	[473.00; 478.95]	K
Tboil	478.95	K	Investigation on Thermodynamics in Separation for Ethylene Glycol + Neopentyl Glycol System by Azeotropic Distillation
Tboil	475.65 ± 4.00	K	NIST
Tboil	473.00 ± 2.00	K	NIST
Tc	687.00	K	Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
Tfus	[398.70; 403.00]	K
Tfus	400.15	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	400.50 ± 1.50	K	NIST
Tfus	398.70 ± 2.00	K	NIST
Tfus	400.00 ± 3.00	K	NIST
Tfus	403.00 ± 1.50	K	NIST
Tfus	403.00 ± 3.00	K	NIST
Tfus	400.50 ± 1.50	K	NIST
Ttriple	[314.95; 403.30]	K
Ttriple	314.95	K	Phase transition of neopentyl glycol in nanopores for thermal energy storage
Ttriple	403.30 ± 0.10	K	NIST
Ttriple	403.30 ± 0.10	K	NIST
Vc	0.330	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,solid	[183.18; 183.18]	J/mol×K	[298.15; 298.15]
Cp,solid	183.18	J/mol×K	298.15	NIST
Cp,solid	183.18	J/mol×K	298.15	NIST
ΔfusH	[4.23; 13.80]	kJ/mol	[244.00; 403.20]
ΔfusH	7.52	kJ/mol	244.00	NIST
ΔfusH	13.80	kJ/mol	315.20	NIST
ΔfusH	4.55	kJ/mol	401.20	NIST
ΔfusH	4.23	kJ/mol	401.60	NIST
ΔfusH	4.30	kJ/mol	402.50	NIST
ΔfusH	4.34	kJ/mol	402.80	NIST
ΔfusH	4.60	kJ/mol	403.20	NIST
ΔfusH	4.60	kJ/mol	403.20	NIST
ΔvapH	79.40	kJ/mol	440.00	NIST
Psub	[0.01; 0.17]	kPa	[314.30; 347.20]
Psub	0.01	kPa	314.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Psub	0.01	kPa	317.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Psub	0.02	kPa	320.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Psub	0.02	kPa	323.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Psub	0.03	kPa	326.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Psub	0.04	kPa	329.40	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Psub	0.05	kPa	332.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Psub	0.07	kPa	335.30	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Psub	0.08	kPa	338.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Psub	0.11	kPa	341.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Psub	0.13	kPa	344.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Psub	0.17	kPa	347.20	Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
Pvap	101.30	kPa	478.95	Investigation on Thermodynamics in Separation for Ethylene Glycol + Neopentyl Glycol System by Azeotropic Distillation
ΔfusS	[11.41; 43.78]	J/mol×K	[315.20; 403.20]
ΔfusS	43.78	J/mol×K	315.20	NIST
ΔfusS	11.41	J/mol×K	403.20	NIST
λsolid	[0.29; 0.40]	W/m×K	[323.00; 393.00]
λsolid	0.40	W/m×K	323.00	Dependency of thermal conductivity on the temperature and composition of d-camphor in the neopentylglycol d-camphor alloys
λsolid	0.38	W/m×K	333.00	Dependency of thermal conductivity on the temperature and composition of d-camphor in the neopentylglycol d-camphor alloys
λsolid	0.36	W/m×K	343.00	Dependency of thermal conductivity on the temperature and composition of d-camphor in the neopentylglycol d-camphor alloys
λsolid	0.33	W/m×K	353.00	Dependency of thermal conductivity on the temperature and composition of d-camphor in the neopentylglycol d-camphor alloys
λsolid	0.32	W/m×K	363.00	Dependency of thermal conductivity on the temperature and composition of d-camphor in the neopentylglycol d-camphor alloys
λsolid	0.29	W/m×K	373.00	Dependency of thermal conductivity on the temperature and composition of d-camphor in the neopentylglycol d-camphor alloys
λsolid	0.30	W/m×K	383.00	Dependency of thermal conductivity on the temperature and composition of d-camphor in the neopentylglycol d-camphor alloys
λsolid	0.31	W/m×K	393.00	Dependency of thermal conductivity on the temperature and composition of d-camphor in the neopentylglycol d-camphor alloys

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[135.09; 316.09]	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			-1.55480e+01
Coefficient B			6.72640e-01
Coefficient C			-4.80800e-04
Coefficient D			1.39800e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	135.09	J/mol×K	273.00	Calculated Property
Cp,gas	168.43	J/mol×K	353.78	Calculated Property
Cp,gas	197.43	J/mol×K	434.56	Calculated Property
Cp,gas	222.53	J/mol×K	515.33	Calculated Property
Cp,gas	244.18	J/mol×K	596.11	Calculated Property
Cp,gas	262.82	J/mol×K	676.89	Calculated Property
Cp,gas	278.89	J/mol×K	757.67	Calculated Property
Cp,gas	292.83	J/mol×K	838.44	Calculated Property
Cp,gas	305.08	J/mol×K	919.22	Calculated Property
Cp,gas	316.09	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0008502; 0.0001333]	Pa×s	[400.84; 480.90]	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			-1.81992e+01
Coefficient B			4.46096e+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.			400.84
Temperature range, max.			480.90
η	0.0008502	Pa×s	400.84	Calculated Property
η	0.0006677	Pa×s	409.73	Calculated Property
η	0.0005298	Pa×s	418.63	Calculated Property
η	0.0004244	Pa×s	427.52	Calculated Property
η	0.0003431	Pa×s	436.42	Calculated Property
η	0.0002797	Pa×s	445.32	Calculated Property
η	0.0002299	Pa×s	454.21	Calculated Property
η	0.0001904	Pa×s	463.11	Calculated Property
η	0.0001588	Pa×s	472.00	Calculated Property
η	0.0001333	Pa×s	480.90	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[2.90; 4249.61]	kPa	[400.00; 643.00]	KDB Vapor Pressure Data
Equation			ln(Y) = A + B/T + C·ln(T) + D·T² + E/T² Y is Pvap in kPa, T in K
Coefficient A			2.32555e+02
Coefficient B			-1.93531e+04
Coefficient C			-3.09511e+01
Coefficient D			1.45892e-05
Coefficient E			0.00000e+00
Temperature range, min.			400.00
Temperature range, max.			643.00
Pvap	2.90	kPa	400.00	Calculated Property
Pvap	11.33	kPa	427.00	Calculated Property
Pvap	35.60	kPa	454.00	Calculated Property
Pvap	94.20	kPa	481.00	Calculated Property
Pvap	217.70	kPa	508.00	Calculated Property
Pvap	452.06	kPa	535.00	Calculated Property
Pvap	862.60	kPa	562.00	Calculated Property
Pvap	1540.02	kPa	589.00	Calculated Property
Pvap	2610.10	kPa	616.00	Calculated Property
Pvap	4249.61	kPa	643.00	Calculated Property

Similar Compounds

Find more compounds similar to Neopentyl glycol.

Mixtures

• Neopentyl glycol + (+)-2-Bornanone
• Carbon dioxide + Neopentyl glycol
• Neopentyl glycol + Water
• 1,2-Ethanediol + Neopentyl glycol
• p-Xylene + Neopentyl glycol

Sources

• KDB Vapor Pressure Data
• Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) ChEDL chemicals 1.5.2, from Bradley, J.-C.; Williams, A.; Lang, A. Jean-Claude Bradley Open Melting Point Dataset. Figshare, 2014 (CC0).
• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Vapor-liquid critical point measurements of fifteen compounds by the pulse-heating method
• Heat capacity measurement of organic thermal energy storage materials
• 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
• Dependency of thermal conductivity on the temperature and composition of d-camphor in the neopentylglycol d-camphor alloys
• Phase transition of neopentyl glycol in nanopores for thermal energy storage
• Investigation on Thermodynamics in Separation for Ethylene Glycol + Neopentyl Glycol System by Azeotropic Distillation
• Vapor Pressures and Enthalpies of Vaporization of a Series of the 1,3-Alkanediols
• 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
• Phase Behavior of 2,2-Dimethyl-1,3-propanediol in Carbon Dioxide Kyung-Kyu
• Joback Method
• KDB
• McGowan Method
• NIST Webbook

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