Chemical Properties of 1,3-Pentanediol, 2,2,4-trimethyl- (CAS 144-19-4)

InChI

InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3

InChI Key

JCTXKRPTIMZBJT-UHFFFAOYSA-N

Formula

C8H18O2

SMILES

CC(C)C(O)C(C)(C)CO

Molecular Weight¹

146.23

CAS

144-19-4

Other Names

• 1,3-Dihydroxy-2,2,4-trimethyl pentane
• 2,2,4-Trimethyl pentanediol-1,3
• 2,2,4-trimethyl-1,3-pentanediol
• 2,2,4-trimethylpentane-1,3-diol
• TMPD
• TMPD Glycol

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• η : Dynamic viscosity (Pa×s).
• 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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_vap : Vapor 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).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfusH°	10.19	kJ/mol	Joback Calculated Property
ΔvapH°	80.20	kJ/mol	Relay (1.0) Calculated Property
log10WS	-1.08		Relay (1.0) Calculated Property
logPoct/wat	1.022		Crippen Calculated Property
McVol	135.320	ml/mol	McGowan Calculated Property
Inp	[1156.60; 1156.60]
Inp	1156.60		NIST
Inp	1156.60		NIST
I	[1980.00; 1980.00]
I	1980.00		NIST
I	1980.00		NIST
Tboil	505.20	K	NIST
Tc	708.20	K	DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
Tfus	323.15 ± 3.00	K	NIST

Cheméo can also estimate Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy 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
ΔfusH	24.20	kJ/mol	328.30	NIST
ΔvapH	[55.00; 66.60]	kJ/mol	[442.50; 457.50]
ΔvapH	66.60 ± 2.10	kJ/mol	442.50	NIST
ΔvapH	60.30 ± 1.70	kJ/mol	442.50	NIST
ΔvapH	55.00 ± 1.60	kJ/mol	442.50	NIST
ΔvapH	58.50	kJ/mol	457.50	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[198.11; 471.94]	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			-2.16390e+01
Coefficient B			9.69480e-01
Coefficient C			-6.50400e-04
Coefficient D			1.74500e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	198.11	J/mol×K	273.00	Calculated Property
Cp,gas	247.66	J/mol×K	353.78	Calculated Property
Cp,gas	291.15	J/mol×K	434.56	Calculated Property
Cp,gas	329.12	J/mol×K	515.33	Calculated Property
Cp,gas	362.12	J/mol×K	596.11	Calculated Property
Cp,gas	390.71	J/mol×K	676.89	Calculated Property
Cp,gas	415.43	J/mol×K	757.67	Calculated Property
Cp,gas	436.85	J/mol×K	838.44	Calculated Property
Cp,gas	455.50	J/mol×K	919.22	Calculated Property
Cp,gas	471.94	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0221041; 0.0001229]	Pa×s	[323.15; 495.74]	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			-1.87248e+01
Coefficient B			4.81908e+03
Coefficient C			0.00000e+00
Coefficient D			0.00000e+00
Coefficient E			0.00000e+00
Temperature range, min.			323.15
Temperature range, max.			495.74
η	0.0221041	Pa×s	323.15	Calculated Property
η	0.0095866	Pa×s	342.33	Calculated Property
η	0.0045431	Pa×s	361.50	Calculated Property
η	0.0023212	Pa×s	380.68	Calculated Property
η	0.0012649	Pa×s	399.86	Calculated Property
η	0.0007286	Pa×s	419.03	Calculated Property
η	0.0004405	Pa×s	438.21	Calculated Property
η	0.0002778	Pa×s	457.39	Calculated Property
η	0.0001818	Pa×s	476.56	Calculated Property
η	0.0001229	Pa×s	495.74	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.64]	kPa	[391.16; 531.74]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.63742e+01
Coefficient B			-4.97984e+03
Coefficient C			-8.15960e+01
Temperature range, min.			391.16
Temperature range, max.			531.74
Pvap	1.33	kPa	391.16	Calculated Property
Pvap	2.89	kPa	406.78	Calculated Property
Pvap	5.83	kPa	422.40	Calculated Property
Pvap	11.05	kPa	438.02	Calculated Property
Pvap	19.87	kPa	453.64	Calculated Property
Pvap	34.07	kPa	469.26	Calculated Property
Pvap	56.04	kPa	484.88	Calculated Property
Pvap	88.80	kPa	500.50	Calculated Property
Pvap	136.15	kPa	516.12	Calculated Property
Pvap	202.64	kPa	531.74	Calculated Property

Similar Compounds

Find more compounds similar to 1,3-Pentanediol, 2,2,4-trimethyl-.

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
• DIPPR Project 851 - Thirty Years of Vapor-Liquid Critical Point Measurements and Experimental Technique Development
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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