Chemical Properties of Benzenemethanol, «alpha»,«alpha»-dimethyl- (CAS 617-94-7)

InChI

InChI=1S/C9H12O/c1-9(2,10)8-6-4-3-5-7-8/h3-7,10H,1-2H3

InChI Key

BDCFWIDZNLCTMF-UHFFFAOYSA-N

Formula

C9H12O

SMILES

CC(C)(O)c1ccccc1

Molecular Weight¹

136.19

CAS

617-94-7

Other Names

• 1-Hydroxycumene
• 1-Methyl-1-phenylethanol
• 2-Hydroxy-2-phenylpropane
• 2-Phenyl-2-propanol
• 2-Phenylisopropanol
• 2-Propanol, 2-phenyl-
• 2-phenylpropan-2-ol
• Benzenemethanol, .alpha.,.alpha.-dimethyl-
• Benzyl alcohol, «alpha»,«alpha»-dimethyl-
• Benzyl alcohol, «alpha»,«alpha»-dimethyl-
• Dimethyl phenyl carbinol
• Dimethylphenylcarbinol
• Dimethylphenylmethanol
• NSC 1261
• NSC 212537
• Phenyldimethylcarbinol
• «alpha»,«alpha»-Dimethylbenzenemethanol
• «alpha»,«alpha»-Dimethylbenzyl alcohol
• «alpha»-Cumyl alcohol
• «alpha»,«alpha»-Dimethylbenzenemethanol
• «alpha»,«alpha»-Dimethylbenzyl alcohol
• «alpha»-Cumyl alcohol

• 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_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).
• 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_c : Critical Pressure (kPa).
• 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).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-5006.20 ± 2.20	kJ/mol	NIST
ΔfG°	3.33	kJ/mol	Joback Calculated Property
ΔfH°gas	-153.54	kJ/mol	Joback Calculated Property
ΔfH°solid	-250.40 ± 2.30	kJ/mol	NIST
ΔfusH°	9.78	kJ/mol	Joback Calculated Property
ΔsubH°	82.30 ± 0.70	kJ/mol	NIST
ΔvapH°	65.00 ± 0.50	kJ/mol	NIST
log10WS	-2.13		Crippen Calculated Property
logPoct/wat	1.914		Crippen Calculated Property
McVol	119.780	ml/mol	McGowan Calculated Property
Pc	3718.02	kPa	Joback Calculated Property
Inp	[1057.00; 1102.00]
Inp	1076.00		NIST
Inp	1080.00		NIST
Inp	1089.60		NIST
Inp	1098.00		NIST
Inp	1089.00		NIST
Inp	1090.00		NIST
Inp	1090.00		NIST
Inp	1098.00		NIST
Inp	Outlier 1057.00		NIST
Inp	1102.00		NIST
Inp	1095.00		NIST
Inp	1076.00		NIST
Inp	1098.00		NIST
Inp	Outlier 1057.00		NIST
I	[1759.00; 1782.00]
I	1776.00		NIST
I	1782.00		NIST
I	1770.00		NIST
I	1759.00		NIST
I	1779.00		NIST
I	1770.00		NIST
I	1770.00		NIST
Tboil	475.20	K	NIST
Tc	728.04	K	Joback Calculated Property
Tfus	[310.00; 346.00]	K
Tfus	310.00 ± 1.00	K	NIST
Tfus	346.00 ± 3.00	K	NIST
Vc	0.440	m3/kmol	Joback Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[270.14; 333.56]	J/mol×K	[520.95; 728.04]
T(K) Ideal gas heat capacity (J/mol×K) 270 280 290 300 310 320 330 550 600 650 700
Cp,gas	270.14	J/mol×K	520.95	Joback Calculated Property
Cp,gas	282.69	J/mol×K	555.46	Joback Calculated Property
Cp,gas	294.38	J/mol×K	589.98	Joback Calculated Property
Cp,gas	305.26	J/mol×K	624.49	Joback Calculated Property
Cp,gas	315.39	J/mol×K	659.01	Joback Calculated Property
Cp,gas	324.80	J/mol×K	693.52	Joback Calculated Property
Cp,gas	333.56	J/mol×K	728.04	Joback Calculated Property
η	[0.0001204; 0.0212186]	Pa×s	[280.85; 520.95]
T(K) Dynamic viscosity (Pa×s) 0 5.00e-3 0.01 0.02 0.02 300 400 500
η	0.0212186	Pa×s	280.85	Joback Calculated Property
η	0.0052355	Pa×s	320.87	Joback Calculated Property
η	0.0017619	Pa×s	360.88	Joback Calculated Property
η	0.0007369	Pa×s	400.90	Joback Calculated Property
η	0.0003611	Pa×s	440.92	Joback Calculated Property
η	0.0001992	Pa×s	480.93	Joback Calculated Property
η	0.0001204	Pa×s	520.95	Joback Calculated Property
ΔsubH	[82.80; 87.50]	kJ/mol	[289.00; 294.00]
ΔsubH	82.80 ± 0.70	kJ/mol	289.00	NIST
ΔsubH	87.50 ± 2.60	kJ/mol	294.00	NIST
ΔvapH	[52.90; 63.40]	kJ/mol	[324.50; 407.00]
ΔvapH	63.40 ± 0.50	kJ/mol	324.50	NIST
ΔvapH	52.90	kJ/mol	407.00	NIST

Correlations

Property	Value	Unit	Temperature (K)	Source
Pvap	[1.33; 202.66]	kPa	[358.80; 502.14]	The Yaw...
Equation			ln(Pvp) = A + B/(T + C)
Coefficient A			1.64941e+01
Coefficient B			-5.17060e+03
Coefficient C			-3.97590e+01
Temperature range, min.			358.80
Temperature range, max.			502.14
T(K) Vapor pressure (kPa) 0 50 100 150 200 400 450 500
Pvap	1.33	kPa	358.80	Calculated Property
Pvap	2.88	kPa	374.73	Calculated Property
Pvap	5.80	kPa	390.65	Calculated Property
Pvap	11.01	kPa	406.58	Calculated Property
Pvap	19.78	kPa	422.51	Calculated Property
Pvap	33.94	kPa	438.43	Calculated Property
Pvap	55.86	kPa	454.36	Calculated Property
Pvap	88.60	kPa	470.29	Calculated Property
Pvap	135.99	kPa	486.21	Calculated Property
Pvap	202.66	kPa	502.14	Calculated Property
Pvap	[3.42; 27.81]	kPa	[379.15; 431.15]	KDB Vap...
Equation			ln(Pvp) = A + B/T + C*ln(T) + D*T^2
Coefficient A			1.07927e+02
Coefficient B			-1.09574e+04
Coefficient C			-1.32851e+01
Coefficient D			7.56204e-06
Temperature range, min.			379.15
Temperature range, max.			431.15
T(K) Vapor pressure (kPa) 5 10 15 20 25 30 380 400 420
Pvap	3.42	kPa	379.15	Calculated Property
Pvap	4.46	kPa	384.93	Calculated Property
Pvap	5.77	kPa	390.71	Calculated Property
Pvap	7.39	kPa	396.48	Calculated Property
Pvap	9.39	kPa	402.26	Calculated Property
Pvap	11.84	kPa	408.04	Calculated Property
Pvap	14.81	kPa	413.82	Calculated Property
Pvap	18.40	kPa	419.59	Calculated Property
Pvap	22.69	kPa	425.37	Calculated Property
Pvap	27.81	kPa	431.15	Calculated Property

Similar Compounds

Find more compounds similar to Benzenemethanol, «alpha»,«alpha»-dimethyl-.

Sources

• KDB Vapor Pressure Data
• Crippen Method
• Crippen Method
• Joback Method
• KDB
• McGowan Method
• NIST Webbook
• The Yaws Handbook of Vapor Pressure

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