Chemical Properties of 3,7-Octadiene-2,6-diol, 2,6-dimethyl- (CAS 13741-21-4)

InChI

InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+

InChI Key

QEOHJVNDENHRCH-VOTSOKGWSA-N

Formula

C10H18O2

SMILES

C=CC(C)(O)CC=CC(C)(C)O

Molecular Weight¹

170.25

CAS

13741-21-4

Other Names

• (E)-2,6-Dimethyl-3,7-octadien-2,6-diol
• 1,5-Octadien-3,7-diol, 3,7-dimethyl
• 1,5-Octadiene-3,7-diol, 3,7-dimethyl-
• 2,6-Dimethyl-3,7-octadien-2,6-diol
• 2,6-Dimethyl-3,7-octadiene-2,6-diol
• 2,6-Dimethylocta-3,7-dien-2,6-diol
• 2,6-Dimethylocta-3,7-diene-2,6-diol
• 3,7-Dimethyl-1,5-octadien-3,7-diol
• 3,7-Dimethyl-1,5-octadiene-3,7-diol
• 3,7-Dimethyloct-1,5-dien-3,7-diol
• 3,7-Dimethylocta-1,5-diene-3,7-diol
• trans-3,7-dimethyl-1,5-octadiene-3,7-diol
• 3,7-Dimethylocta-1,5-dien-3,7-diol (Terpenediol I)

• 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_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).
• I_np : Non-polar retention indices.
• I_p : Polar retention indices.
• T_boil : Normal Boiling Point 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°	13.93	kJ/mol	Joback Calculated Property
ΔvapH°	81.68	kJ/mol	Relay (1.0) Calculated Property
IE	9.31	eV	Relay (1.0) Calculated Property
log10WS	-1.02		Relay (1.0) Calculated Property
logPoct/wat	1.641		Crippen Calculated Property
McVol	154.900	ml/mol	McGowan Calculated Property
Inp	[1167.00; 1229.00]
Inp	1191.00		NIST
Inp	1191.00		NIST
Inp	1219.00		NIST
Inp	1199.00		NIST
Inp	1176.00		NIST
Inp	1229.00		NIST
Inp	1186.00		NIST
Inp	1173.00		NIST
Inp	1189.00		NIST
Inp	1194.00		NIST
Inp	1191.00		NIST
Inp	1197.00		NIST
Inp	1167.00		NIST
Inp	1198.00		NIST
Inp	1183.00		NIST
Inp	1204.00		NIST
Inp	1229.00		NIST
Inp	1194.00		NIST
Inp	1197.00		NIST
Inp	1219.00		NIST
Ip	[1903.00; 1981.00]
Ip	1910.00		NIST
Ip	1903.00		NIST
Ip	1936.00		NIST
Ip	1914.00		NIST
Ip	1949.00		NIST
Ip	1949.00		NIST
Ip	1913.30		NIST
Ip	1914.00		NIST
Ip	1969.00		NIST
Ip	1949.00		NIST
Ip	1951.00		NIST
Ip	1949.00		NIST
Ip	1926.00		NIST
Ip	1928.00		NIST
Ip	1927.00		NIST
Ip	1925.00		NIST
Ip	1910.00		NIST
Ip	1969.00		NIST
Ip	1945.00		NIST
Ip	1963.00		NIST
Ip	1945.00		NIST
Ip	1928.00		NIST
Ip	1981.00		NIST
Ip	1907.00		NIST
Ip	1963.00		NIST
Ip	1914.00		NIST
Ip	1930.00		NIST
Ip	1961.00		NIST
Ip	1957.00		NIST
Ip	1958.00		NIST
Ip	1958.00		NIST
Ip	1963.00		NIST
Ip	1907.00		NIST
Ip	1958.00		NIST
Ip	1903.00		NIST
Ip	1913.30		NIST
Ip	1949.00		NIST
Ip	1925.00		NIST
Tboil	496.73	K	Relay (1.0) Calculated Property
Tfus	314.10	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[215.89; 516.42]	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			-6.17390e+01
Coefficient B			1.27346e+00
Coefficient C			-1.03130e-03
Coefficient D			3.36000e-07
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	215.89	J/mol×K	273.00	Calculated Property
Cp,gas	274.58	J/mol×K	353.78	Calculated Property
Cp,gas	324.47	J/mol×K	434.56	Calculated Property
Cp,gas	366.62	J/mol×K	515.33	Calculated Property
Cp,gas	402.09	J/mol×K	596.11	Calculated Property
Cp,gas	431.94	J/mol×K	676.89	Calculated Property
Cp,gas	457.23	J/mol×K	757.67	Calculated Property
Cp,gas	479.04	J/mol×K	838.44	Calculated Property
Cp,gas	498.41	J/mol×K	919.22	Calculated Property
Cp,gas	516.42	J/mol×K	1000.00	Calculated Property

Property	Value	Unit	Temperature (K)	Source
η	[0.0332491; 0.0000481]	Pa×s	[322.10; 549.92]	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			-1.91857e+01
Coefficient B			5.08338e+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.			322.10
Temperature range, max.			549.92
η	0.0332491	Pa×s	322.10	Calculated Property
η	0.0105287	Pa×s	347.41	Calculated Property
η	0.0038976	Pa×s	372.73	Calculated Property
η	0.0016373	Pa×s	398.04	Calculated Property
η	0.0007629	Pa×s	423.35	Calculated Property
η	0.0003875	Pa×s	448.67	Calculated Property
η	0.0002116	Pa×s	473.98	Calculated Property
η	0.0001228	Pa×s	499.30	Calculated Property
η	0.0000752	Pa×s	524.61	Calculated Property
η	0.0000481	Pa×s	549.92	Calculated Property

Similar Compounds

Find more compounds similar to 3,7-Octadiene-2,6-diol, 2,6-dimethyl-.

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
• Joback Method
• McGowan Method
• NIST Webbook

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