Chemical Properties of 2,5-Hexanediol, 2,5-dimethyl- (CAS 110-03-2)

InChI

InChI=1S/C8H18O2/c1-7(2,9)5-6-8(3,4)10/h9-10H,5-6H2,1-4H3

InChI Key

ZWNMRZQYWRLGMM-UHFFFAOYSA-N

Formula

C8H18O2

SMILES

CC(C)(O)CCC(C)(C)O

Molecular Weight¹

146.23

CAS

110-03-2

Other Names

• 1,1,4,4-Tetramethyl-1,4-butanediol
• 2,5-Dimethylhexane-2,5-diol
• 2,5-dimethyl-2,5-hexanediol

• ω : Acentric Factor.
• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• 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_fH°_solid : Solid phase 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).
• 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_vap : Vapor pressure (kPa).
• I_np : Non-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	0.7395		Relay (1.0) Calculated Property
ΔcH°solid	-5039.00 ± 1.00	kJ/mol	NIST
ΔfG°	-251.48	kJ/mol	Joback Calculated Property
ΔfH°gas	-577.91	kJ/mol	Relay (1.0) Calculated Property
ΔfH°solid	-682.00 ± 1.00	kJ/mol	NIST
ΔfusH°	9.82	kJ/mol	Joback Calculated Property
ΔvapH°	85.20 ± 3.50	kJ/mol	NIST
IE	9.69	eV	Relay (1.0) Calculated Property
log10WS	-0.69		Relay (1.0) Calculated Property
logPoct/wat	1.308		Crippen Calculated Property
McVol	135.320	ml/mol	McGowan Calculated Property
Pc	3213.68	kPa	Joback Calculated Property
Inp	[916.00; 916.00]
Inp	916.00		NIST
Inp	916.00		NIST
Tboil	487.20	K	NIST
Tc	649.57	K	Relay (1.0) Calculated Property
Tfus	[362.00; 363.65]	K
Tfus	363.65	K	Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus	362.00 ± 3.00	K	NIST
Vc	0.526	m3/kmol	Relay (1.0) Calculated Property

Temperature Dependent Properties

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[197.27; 472.33]	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			-4.27480e+01
Coefficient B			1.08348e+00
Coefficient C			-8.15800e-04
Coefficient D			2.47400e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	197.27	J/mol×K	273.00	Calculated Property
Cp,gas	249.41	J/mol×K	353.78	Calculated Property
Cp,gas	294.33	J/mol×K	434.56	Calculated Property
Cp,gas	332.81	J/mol×K	515.33	Calculated Property
Cp,gas	365.64	J/mol×K	596.11	Calculated Property
Cp,gas	393.59	J/mol×K	676.89	Calculated Property
Cp,gas	417.46	J/mol×K	757.67	Calculated Property
Cp,gas	438.01	J/mol×K	838.44	Calculated Property
Cp,gas	456.04	J/mol×K	919.22	Calculated Property
Cp,gas	472.33	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0052254; 0.0000943]	Pa×s	[362.82; 512.64]	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			-1.89908e+01
Coefficient B			4.98398e+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.			362.82
Temperature range, max.			512.64
η	0.0052254	Pa×s	362.82	Calculated Property
η	0.0028604	Pa×s	379.47	Calculated Property
η	0.0016472	Pa×s	396.12	Calculated Property
η	0.0009917	Pa×s	412.76	Calculated Property
η	0.0006210	Pa×s	429.41	Calculated Property
η	0.0004027	Pa×s	446.05	Calculated Property
η	0.0002694	Pa×s	462.70	Calculated Property
η	0.0001853	Pa×s	479.34	Calculated Property
η	0.0001307	Pa×s	495.99	Calculated Property
η	0.0000943	Pa×s	512.64	Calculated Property

Property	Value	Unit	Temperature (K)	Source
Pvap	[0.57; 202.67]	kPa	[361.65; 512.91]	The Yaws Handbook of Vapor Pressure
Equation			ln(Y) = A + B/(T + C) Y is Pvap in kPa, T in K
Coefficient A			1.63837e+01
Coefficient B			-4.83112e+03
Coefficient C			-7.65780e+01
Temperature range, min.			361.65
Temperature range, max.			512.91
Pvap	0.57	kPa	361.65	Calculated Property
Pvap	1.46	kPa	378.46	Calculated Property
Pvap	3.40	kPa	395.26	Calculated Property
Pvap	7.27	kPa	412.07	Calculated Property
Pvap	14.45	kPa	428.88	Calculated Property
Pvap	26.98	kPa	445.68	Calculated Property
Pvap	47.70	kPa	462.49	Calculated Property
Pvap	80.43	kPa	479.30	Calculated Property
Pvap	130.06	kPa	496.10	Calculated Property
Pvap	202.67	kPa	512.91	Calculated Property

Similar Compounds

Find more compounds similar to 2,5-Hexanediol, 2,5-dimethyl-.

Sources

• 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
• Vaporization Enthalpies of the r,o-Alkanediols by Correlation Gas Chromatography
• Joback Method
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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